 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/crystal_high_Cu_mut_Ligand.com
 Output=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/crystal_high_Cu_mut_Ligand.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-3499.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      3502.
  
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            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                18-Jun-2020 
 ******************************************
 %chk=crystal_high_Cu_mut_Ligand.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -1    5.62718  -1.23455   0.93588 
 C                    0     6.13111  -0.05569   0.07646 
 C                    0     5.17928   1.15819   0.09575 
 C                    0     3.8512    0.90152  -0.61377 
 O                    0     3.72867   0.06381  -1.5524 
 O                    0     2.81933   1.65189  -0.1779 
 C                    -1    2.51889  -4.90252  -1.63464 
 C                    0     1.2567   -4.90145  -2.52288 
 C                    0     0.38687  -3.69541  -2.2891 
 C                    0     0.45003  -2.66794  -1.36196 
 N                    0    -0.7322   -3.39258  -3.08565 
 C                    0    -1.29297  -2.22184  -2.63885 
 N                    0    -0.59657  -1.76046  -1.59158 
 C                    -1   -4.49556  -3.44096   2.49541 
 C                    0    -4.83856  -1.9527    2.71586 
 C                    0    -3.92261  -1.02377   1.96397 
 C                    0    -2.91094  -1.24879   1.04314 
 N                    0    -3.96645   0.3732    2.11018 
 C                    0    -3.00665   0.93572   1.30162 
 N                    0    -2.35244  -0.02614   0.64113 
 H                    0     4.6614   -1.59886   0.56221 
 H                    0     5.50755  -0.93558   1.98818 
 H                    0     6.33535  -2.07262   0.90776 
 H                    0     7.12023   0.26373   0.43461 
 H                    0     6.25048  -0.3899   -0.96132 
 H                    0     4.96817   1.48615   1.12165 
 H                    0     5.65433   2.01073  -0.41415 
 H                    0     3.13283  -4.01365  -1.82067 
 H                    0     3.12825  -5.78835  -1.8453 
 H                    0     2.25479  -4.92255  -0.57002 
 H                    0     1.56064  -4.93162  -3.58007 
 H                    0     0.67885  -5.8197   -2.33745 
 H                    0     1.1651   -2.49747  -0.5752 
 H                    0    -1.05766  -3.94033  -3.87217 
 H                    0    -2.14841  -1.73872  -3.08189 
 H                    0    -4.58319  -3.71671   1.43728 
 H                    0    -3.47467  -3.66571   2.8268 
 H                    0    -5.18354  -4.07597   3.0643 
 H                    0    -4.78693  -1.72599   3.79148 
 H                    0    -5.88044  -1.77265   2.41039 
 H                    0    -2.54393  -2.18533   0.65838 
 H                    0    -4.59106   0.87997   2.72455 
 H                    0    -2.79477   1.98959   1.22763 
 O                    0     0.90898   0.98544  -1.51394 
 H                    0     1.38313   0.43812  -2.1759 
 H                    0     1.83646   1.37624  -0.79721 
 C                    0    -2.79472   1.97048  -2.32212 
 O                    0    -2.12636   0.90466  -2.15223 
 N                    0    -2.21934   3.20621  -2.25645 
 C                    0    -0.77687   3.4144   -2.11162 
 C                    0    -0.29176   3.50536  -0.6584 
 O                    0    -0.76347   2.73067   0.24017 
 N                    0     0.70608   4.38757  -0.42783 
 H                    0    -0.24265   2.53899  -2.50797 
 H                    0    -0.48917   4.30394  -2.68297 
 H                    0    -2.8144    4.0196   -2.36168 
 H                    0     1.06152   4.92444  -1.21131 
 C                    0     1.4709    4.44304   0.83337 
 H                    0     2.04976   5.37073   0.8531 
 H                    0     0.77957   4.44369   1.68224 
 H                    0     2.14703   3.58143   0.89176 
 C                    0    -4.27824   1.91507  -2.63181 
 H                    0    -4.42205   1.42547  -3.60209 
 H                    0    -4.78017   1.30035  -1.87769 
 H                    0    -4.75046   2.90208  -2.66621 
 C                    0     1.88786  -0.37335   4.48685 
 H                    0     2.12575   0.68994   4.64921 
 H                    0     2.70793  -0.92791   4.96189 
 C                    0     1.9063   -0.71407   2.97864 
 H                    0     2.91251  -0.54636   2.56645 
 H                    0     1.68323  -1.77649   2.8296 
 O                    0     0.50238  -0.48464   1.01761 
 C                    0     0.94889   0.06034   2.0816 
 N                    0     0.61448   1.33018   2.415 
 H                    0     1.00863   1.76004   3.24041 
 H                    0     0.09193   1.91161   1.75114 
 C                    0     0.56051  -0.73535   5.18792 
 H                    0     0.35852  -1.81104   5.10217 
 H                    0     0.60192  -0.48738   6.2556 
 H                    0    -0.29045  -0.1979    4.74902 
 Cu                   0    -0.68213   0.11558  -0.65796 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                 5.6272         Frozen                          !
 ! Y1    R(1,-2)                -1.2345         Frozen                          !
 ! Z1    R(1,-3)                 0.9359         Frozen                          !
 ! X7    R(7,-1)                 2.5189         Frozen                          !
 ! Y7    R(7,-2)                -4.9025         Frozen                          !
 ! Z7    R(7,-3)                -1.6346         Frozen                          !
 ! X14   R(14,-1)               -4.4956         Frozen                          !
 ! Y14   R(14,-2)               -3.441          Frozen                          !
 ! Z14   R(14,-3)                2.4954         Frozen                          !
 ! R1    R(1,2)                  1.5435         estimate D2E/DX2                !
 ! R2    R(1,21)                 1.0978         estimate D2E/DX2                !
 ! R3    R(1,22)                 1.1005         estimate D2E/DX2                !
 ! R4    R(1,23)                 1.0976         estimate D2E/DX2                !
 ! R5    R(2,3)                  1.5427         estimate D2E/DX2                !
 ! R6    R(2,24)                 1.0994         estimate D2E/DX2                !
 ! R7    R(2,25)                 1.0968         estimate D2E/DX2                !
 ! R8    R(3,4)                  1.5274         estimate D2E/DX2                !
 ! R9    R(3,26)                 1.0975         estimate D2E/DX2                !
 ! R10   R(3,27)                 1.1011         estimate D2E/DX2                !
 ! R11   R(4,5)                  1.264          estimate D2E/DX2                !
 ! R12   R(4,6)                  1.3483         estimate D2E/DX2                !
 ! R13   R(5,45)                 2.4557         estimate D2E/DX2                !
 ! R14   R(6,46)                 1.194          estimate D2E/DX2                !
 ! R15   R(7,8)                  1.5434         estimate D2E/DX2                !
 ! R16   R(7,28)                 1.0962         estimate D2E/DX2                !
 ! R17   R(7,29)                 1.0956         estimate D2E/DX2                !
 ! R18   R(7,30)                 1.0971         estimate D2E/DX2                !
 ! R19   R(8,9)                  1.5053         estimate D2E/DX2                !
 ! R20   R(8,31)                 1.1004         estimate D2E/DX2                !
 ! R21   R(8,32)                 1.1007         estimate D2E/DX2                !
 ! R22   R(9,10)                 1.3854         estimate D2E/DX2                !
 ! R23   R(9,11)                 1.4066         estimate D2E/DX2                !
 ! R24   R(10,13)                1.4041         estimate D2E/DX2                !
 ! R25   R(10,33)                1.0767         estimate D2E/DX2                !
 ! R26   R(11,12)                1.3729         estimate D2E/DX2                !
 ! R27   R(11,34)                1.0122         estimate D2E/DX2                !
 ! R28   R(12,13)                1.3396         estimate D2E/DX2                !
 ! R29   R(12,35)                1.0777         estimate D2E/DX2                !
 ! R30   R(13,81)                2.0973         estimate D2E/DX2                !
 ! R31   R(14,15)                1.5431         estimate D2E/DX2                !
 ! R32   R(14,36)                1.097          estimate D2E/DX2                !
 ! R33   R(14,37)                1.0966         estimate D2E/DX2                !
 ! R34   R(14,38)                1.0955         estimate D2E/DX2                !
 ! R35   R(15,16)                1.5057         estimate D2E/DX2                !
 ! R36   R(15,39)                1.1005         estimate D2E/DX2                !
 ! R37   R(15,40)                1.1006         estimate D2E/DX2                !
 ! R38   R(16,17)                1.3864         estimate D2E/DX2                !
 ! R39   R(16,18)                1.4053         estimate D2E/DX2                !
 ! R40   R(17,20)                1.403          estimate D2E/DX2                !
 ! R41   R(17,41)                1.077          estimate D2E/DX2                !
 ! R42   R(18,19)                1.3753         estimate D2E/DX2                !
 ! R43   R(18,42)                1.0121         estimate D2E/DX2                !
 ! R44   R(19,20)                1.3377         estimate D2E/DX2                !
 ! R45   R(19,43)                1.0775         estimate D2E/DX2                !
 ! R46   R(20,81)                2.1208         estimate D2E/DX2                !
 ! R47   R(44,45)                0.9811         estimate D2E/DX2                !
 ! R48   R(44,46)                1.2356         estimate D2E/DX2                !
 ! R49   R(44,81)                2.0052         estimate D2E/DX2                !
 ! R50   R(47,48)                1.2695         estimate D2E/DX2                !
 ! R51   R(47,49)                1.3647         estimate D2E/DX2                !
 ! R52   R(47,62)                1.5165         estimate D2E/DX2                !
 ! R53   R(48,81)                2.2229         estimate D2E/DX2                !
 ! R54   R(49,50)                1.4646         estimate D2E/DX2                !
 ! R55   R(49,56)                1.0133         estimate D2E/DX2                !
 ! R56   R(50,51)                1.5347         estimate D2E/DX2                !
 ! R57   R(50,54)                1.0995         estimate D2E/DX2                !
 ! R58   R(50,55)                1.0957         estimate D2E/DX2                !
 ! R59   R(51,52)                1.2767         estimate D2E/DX2                !
 ! R60   R(51,53)                1.3517         estimate D2E/DX2                !
 ! R61   R(52,81)                2.7662         estimate D2E/DX2                !
 ! R62   R(53,57)                1.0141         estimate D2E/DX2                !
 ! R63   R(53,58)                1.476          estimate D2E/DX2                !
 ! R64   R(58,59)                1.0937         estimate D2E/DX2                !
 ! R65   R(58,60)                1.0948         estimate D2E/DX2                !
 ! R66   R(58,61)                1.0968         estimate D2E/DX2                !
 ! R67   R(62,63)                1.0963         estimate D2E/DX2                !
 ! R68   R(62,64)                1.0948         estimate D2E/DX2                !
 ! R69   R(62,65)                1.0947         estimate D2E/DX2                !
 ! R70   R(66,67)                1.1016         estimate D2E/DX2                !
 ! R71   R(66,68)                1.0981         estimate D2E/DX2                !
 ! R72   R(66,69)                1.5463         estimate D2E/DX2                !
 ! R73   R(66,77)                1.5442         estimate D2E/DX2                !
 ! R74   R(69,70)                1.1002         estimate D2E/DX2                !
 ! R75   R(69,71)                1.0958         estimate D2E/DX2                !
 ! R76   R(69,73)                1.5235         estimate D2E/DX2                !
 ! R77   R(72,73)                1.2761         estimate D2E/DX2                !
 ! R78   R(72,81)                2.138          estimate D2E/DX2                !
 ! R79   R(73,74)                1.3548         estimate D2E/DX2                !
 ! R80   R(74,75)                1.0107         estimate D2E/DX2                !
 ! R81   R(74,76)                1.0256         estimate D2E/DX2                !
 ! R82   R(77,78)                1.0978         estimate D2E/DX2                !
 ! R83   R(77,79)                1.0969         estimate D2E/DX2                !
 ! R84   R(77,80)                1.098          estimate D2E/DX2                !
 ! A1    A(2,1,21)             110.5591         estimate D2E/DX2                !
 ! A2    A(2,1,22)             111.1272         estimate D2E/DX2                !
 ! A3    A(2,1,23)             110.9945         estimate D2E/DX2                !
 ! A4    A(21,1,22)            108.6638         estimate D2E/DX2                !
 ! A5    A(21,1,23)            107.7894         estimate D2E/DX2                !
 ! A6    A(22,1,23)            107.5825         estimate D2E/DX2                !
 ! A7    A(1,2,3)              113.1152         estimate D2E/DX2                !
 ! A8    A(1,2,24)             109.5278         estimate D2E/DX2                !
 ! A9    A(1,2,25)             109.2479         estimate D2E/DX2                !
 ! A10   A(3,2,24)             108.8094         estimate D2E/DX2                !
 ! A11   A(3,2,25)             108.588          estimate D2E/DX2                !
 ! A12   A(24,2,25)            107.3889         estimate D2E/DX2                !
 ! A13   A(2,3,4)              113.4803         estimate D2E/DX2                !
 ! A14   A(2,3,26)             111.438          estimate D2E/DX2                !
 ! A15   A(2,3,27)             109.7089         estimate D2E/DX2                !
 ! A16   A(4,3,26)             108.4917         estimate D2E/DX2                !
 ! A17   A(4,3,27)             106.8645         estimate D2E/DX2                !
 ! A18   A(26,3,27)            106.5272         estimate D2E/DX2                !
 ! A19   A(3,4,5)              122.723          estimate D2E/DX2                !
 ! A20   A(3,4,6)              114.9452         estimate D2E/DX2                !
 ! A21   A(5,4,6)              122.3241         estimate D2E/DX2                !
 ! A22   A(4,5,45)             100.376          estimate D2E/DX2                !
 ! A23   A(4,6,46)             109.5022         estimate D2E/DX2                !
 ! A24   A(8,7,28)             111.0873         estimate D2E/DX2                !
 ! A25   A(8,7,29)             110.1667         estimate D2E/DX2                !
 ! A26   A(8,7,30)             111.2004         estimate D2E/DX2                !
 ! A27   A(28,7,29)            108.148          estimate D2E/DX2                !
 ! A28   A(28,7,30)            108.3191         estimate D2E/DX2                !
 ! A29   A(29,7,30)            107.8017         estimate D2E/DX2                !
 ! A30   A(7,8,9)              112.5664         estimate D2E/DX2                !
 ! A31   A(7,8,31)             109.0868         estimate D2E/DX2                !
 ! A32   A(7,8,32)             109.3783         estimate D2E/DX2                !
 ! A33   A(9,8,31)             109.3161         estimate D2E/DX2                !
 ! A34   A(9,8,32)             109.8093         estimate D2E/DX2                !
 ! A35   A(31,8,32)            106.4976         estimate D2E/DX2                !
 ! A36   A(8,9,10)             132.2075         estimate D2E/DX2                !
 ! A37   A(8,9,11)             122.9758         estimate D2E/DX2                !
 ! A38   A(10,9,11)            104.8084         estimate D2E/DX2                !
 ! A39   A(9,10,13)            109.6272         estimate D2E/DX2                !
 ! A40   A(9,10,33)            129.5459         estimate D2E/DX2                !
 ! A41   A(13,10,33)           120.8083         estimate D2E/DX2                !
 ! A42   A(9,11,12)            108.921          estimate D2E/DX2                !
 ! A43   A(9,11,34)            125.4039         estimate D2E/DX2                !
 ! A44   A(12,11,34)           125.6638         estimate D2E/DX2                !
 ! A45   A(11,12,13)           109.6203         estimate D2E/DX2                !
 ! A46   A(11,12,35)           124.94           estimate D2E/DX2                !
 ! A47   A(13,12,35)           125.4235         estimate D2E/DX2                !
 ! A48   A(10,13,12)           107.0216         estimate D2E/DX2                !
 ! A49   A(10,13,81)           122.3935         estimate D2E/DX2                !
 ! A50   A(12,13,81)           129.4109         estimate D2E/DX2                !
 ! A51   A(15,14,36)           111.2526         estimate D2E/DX2                !
 ! A52   A(15,14,37)           111.1879         estimate D2E/DX2                !
 ! A53   A(15,14,38)           110.1977         estimate D2E/DX2                !
 ! A54   A(36,14,37)           108.3213         estimate D2E/DX2                !
 ! A55   A(36,14,38)           107.7599         estimate D2E/DX2                !
 ! A56   A(37,14,38)           107.993          estimate D2E/DX2                !
 ! A57   A(14,15,16)           112.8586         estimate D2E/DX2                !
 ! A58   A(14,15,39)           109.1415         estimate D2E/DX2                !
 ! A59   A(14,15,40)           109.1813         estimate D2E/DX2                !
 ! A60   A(16,15,39)           109.4172         estimate D2E/DX2                !
 ! A61   A(16,15,40)           109.654          estimate D2E/DX2                !
 ! A62   A(39,15,40)           106.3795         estimate D2E/DX2                !
 ! A63   A(15,16,17)           132.4877         estimate D2E/DX2                !
 ! A64   A(15,16,18)           122.8439         estimate D2E/DX2                !
 ! A65   A(17,16,18)           104.6682         estimate D2E/DX2                !
 ! A66   A(16,17,20)           109.8381         estimate D2E/DX2                !
 ! A67   A(16,17,41)           128.8379         estimate D2E/DX2                !
 ! A68   A(20,17,41)           121.3186         estimate D2E/DX2                !
 ! A69   A(16,18,19)           108.8841         estimate D2E/DX2                !
 ! A70   A(16,18,42)           125.4605         estimate D2E/DX2                !
 ! A71   A(19,18,42)           125.6455         estimate D2E/DX2                !
 ! A72   A(18,19,20)           109.7243         estimate D2E/DX2                !
 ! A73   A(18,19,43)           125.286          estimate D2E/DX2                !
 ! A74   A(20,19,43)           124.9736         estimate D2E/DX2                !
 ! A75   A(17,20,19)           106.885          estimate D2E/DX2                !
 ! A76   A(17,20,81)           123.1808         estimate D2E/DX2                !
 ! A77   A(19,20,81)           129.7606         estimate D2E/DX2                !
 ! A78   A(45,44,46)           101.8324         estimate D2E/DX2                !
 ! A79   A(45,44,81)           115.4354         estimate D2E/DX2                !
 ! A80   A(46,44,81)           119.0259         estimate D2E/DX2                !
 ! A81   A(5,45,44)            112.0449         estimate D2E/DX2                !
 ! A82   A(48,47,49)           122.1287         estimate D2E/DX2                !
 ! A83   A(48,47,62)           120.7763         estimate D2E/DX2                !
 ! A84   A(49,47,62)           117.0878         estimate D2E/DX2                !
 ! A85   A(47,48,81)           136.8912         estimate D2E/DX2                !
 ! A86   A(47,49,50)           123.2791         estimate D2E/DX2                !
 ! A87   A(47,49,56)           118.3118         estimate D2E/DX2                !
 ! A88   A(50,49,56)           118.3296         estimate D2E/DX2                !
 ! A89   A(49,50,51)           114.4167         estimate D2E/DX2                !
 ! A90   A(49,50,54)           109.252          estimate D2E/DX2                !
 ! A91   A(49,50,55)           108.8112         estimate D2E/DX2                !
 ! A92   A(51,50,54)           103.5884         estimate D2E/DX2                !
 ! A93   A(51,50,55)           111.2629         estimate D2E/DX2                !
 ! A94   A(54,50,55)           109.3206         estimate D2E/DX2                !
 ! A95   A(50,51,52)           120.9085         estimate D2E/DX2                !
 ! A96   A(50,51,53)           115.6915         estimate D2E/DX2                !
 ! A97   A(52,51,53)           123.278          estimate D2E/DX2                !
 ! A98   A(51,52,81)           109.5267         estimate D2E/DX2                !
 ! A99   A(51,53,57)           118.1954         estimate D2E/DX2                !
 ! A100  A(51,53,58)           123.5579         estimate D2E/DX2                !
 ! A101  A(57,53,58)           117.2984         estimate D2E/DX2                !
 ! A102  A(53,58,59)           108.7565         estimate D2E/DX2                !
 ! A103  A(53,58,60)           109.593          estimate D2E/DX2                !
 ! A104  A(53,58,61)           109.597          estimate D2E/DX2                !
 ! A105  A(59,58,60)           108.6473         estimate D2E/DX2                !
 ! A106  A(59,58,61)           109.8238         estimate D2E/DX2                !
 ! A107  A(60,58,61)           110.3942         estimate D2E/DX2                !
 ! A108  A(47,62,63)           108.9892         estimate D2E/DX2                !
 ! A109  A(47,62,64)           109.1689         estimate D2E/DX2                !
 ! A110  A(47,62,65)           113.2944         estimate D2E/DX2                !
 ! A111  A(63,62,64)           107.3828         estimate D2E/DX2                !
 ! A112  A(63,62,65)           108.5583         estimate D2E/DX2                !
 ! A113  A(64,62,65)           109.2773         estimate D2E/DX2                !
 ! A114  A(67,66,68)           105.2143         estimate D2E/DX2                !
 ! A115  A(67,66,69)           110.7232         estimate D2E/DX2                !
 ! A116  A(67,66,77)           110.1811         estimate D2E/DX2                !
 ! A117  A(68,66,69)           107.5641         estimate D2E/DX2                !
 ! A118  A(68,66,77)           109.0971         estimate D2E/DX2                !
 ! A119  A(69,66,77)           113.6672         estimate D2E/DX2                !
 ! A120  A(66,69,70)           110.0432         estimate D2E/DX2                !
 ! A121  A(66,69,71)           110.1126         estimate D2E/DX2                !
 ! A122  A(66,69,73)           117.0516         estimate D2E/DX2                !
 ! A123  A(70,69,71)           106.4407         estimate D2E/DX2                !
 ! A124  A(70,69,73)           106.0608         estimate D2E/DX2                !
 ! A125  A(71,69,73)           106.5483         estimate D2E/DX2                !
 ! A126  A(73,72,81)           136.6699         estimate D2E/DX2                !
 ! A127  A(69,73,72)           119.5862         estimate D2E/DX2                !
 ! A128  A(69,73,74)           119.1215         estimate D2E/DX2                !
 ! A129  A(72,73,74)           121.2719         estimate D2E/DX2                !
 ! A130  A(73,74,75)           120.2232         estimate D2E/DX2                !
 ! A131  A(73,74,76)           119.8578         estimate D2E/DX2                !
 ! A132  A(75,74,76)           119.0928         estimate D2E/DX2                !
 ! A133  A(66,77,78)           110.6337         estimate D2E/DX2                !
 ! A134  A(66,77,79)           110.884          estimate D2E/DX2                !
 ! A135  A(66,77,80)           111.7132         estimate D2E/DX2                !
 ! A136  A(78,77,79)           107.7272         estimate D2E/DX2                !
 ! A137  A(78,77,80)           107.806          estimate D2E/DX2                !
 ! A138  A(79,77,80)           107.9195         estimate D2E/DX2                !
 ! A139  A(13,81,20)           104.1844         estimate D2E/DX2                !
 ! A140  A(13,81,44)            99.5342         estimate D2E/DX2                !
 ! A141  A(13,81,48)            92.5676         estimate D2E/DX2                !
 ! A142  A(13,81,72)            94.3098         estimate D2E/DX2                !
 ! A143  A(20,81,44)           156.2641         estimate D2E/DX2                !
 ! A144  A(20,81,48)            85.629          estimate D2E/DX2                !
 ! A145  A(20,81,52)            80.8588         estimate D2E/DX2                !
 ! A146  A(20,81,72)            86.4181         estimate D2E/DX2                !
 ! A147  A(44,81,48)            94.2773         estimate D2E/DX2                !
 ! A148  A(44,81,52)            75.6309         estimate D2E/DX2                !
 ! A149  A(44,81,72)            90.9581         estimate D2E/DX2                !
 ! A150  A(48,81,52)            82.1583         estimate D2E/DX2                !
 ! A151  A(52,81,72)            91.5609         estimate D2E/DX2                !
 ! A152  L(6,46,44,5,-1)       172.6762         estimate D2E/DX2                !
 ! A153  L(13,81,52,20,-1)     185.0432         estimate D2E/DX2                !
 ! A154  L(48,81,72,13,-1)     186.8774         estimate D2E/DX2                !
 ! A155  L(6,46,44,5,-2)       179.8155         estimate D2E/DX2                !
 ! A156  L(13,81,52,20,-2)     185.7071         estimate D2E/DX2                !
 ! A157  L(48,81,72,13,-2)     186.4743         estimate D2E/DX2                !
 ! D1    D(21,1,2,3)            61.1667         estimate D2E/DX2                !
 ! D2    D(21,1,2,24)         -177.2762         estimate D2E/DX2                !
 ! D3    D(21,1,2,25)          -59.9078         estimate D2E/DX2                !
 ! D4    D(22,1,2,3)           -59.5864         estimate D2E/DX2                !
 ! D5    D(22,1,2,24)           61.9707         estimate D2E/DX2                !
 ! D6    D(22,1,2,25)          179.3391         estimate D2E/DX2                !
 ! D7    D(23,1,2,3)          -179.2668         estimate D2E/DX2                !
 ! D8    D(23,1,2,24)          -57.7096         estimate D2E/DX2                !
 ! D9    D(23,1,2,25)           59.6588         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)            -68.4397         estimate D2E/DX2                !
 ! D11   D(1,2,3,26)            54.3854         estimate D2E/DX2                !
 ! D12   D(1,2,3,27)           172.1146         estimate D2E/DX2                !
 ! D13   D(24,2,3,4)           169.5997         estimate D2E/DX2                !
 ! D14   D(24,2,3,26)          -67.5752         estimate D2E/DX2                !
 ! D15   D(24,2,3,27)           50.154          estimate D2E/DX2                !
 ! D16   D(25,2,3,4)            53.0073         estimate D2E/DX2                !
 ! D17   D(25,2,3,26)          175.8324         estimate D2E/DX2                !
 ! D18   D(25,2,3,27)          -66.4384         estimate D2E/DX2                !
 ! D19   D(2,3,4,5)            -27.1946         estimate D2E/DX2                !
 ! D20   D(2,3,4,6)            153.7928         estimate D2E/DX2                !
 ! D21   D(26,3,4,5)          -151.6291         estimate D2E/DX2                !
 ! D22   D(26,3,4,6)            29.3583         estimate D2E/DX2                !
 ! D23   D(27,3,4,5)            93.863          estimate D2E/DX2                !
 ! D24   D(27,3,4,6)           -85.1496         estimate D2E/DX2                !
 ! D25   D(3,4,5,45)          -175.921          estimate D2E/DX2                !
 ! D26   D(6,4,5,45)             3.0195         estimate D2E/DX2                !
 ! D27   D(3,4,6,46)           179.8226         estimate D2E/DX2                !
 ! D28   D(5,4,6,46)             0.8057         estimate D2E/DX2                !
 ! D29   D(4,5,45,44)          -12.1018         estimate D2E/DX2                !
 ! D30   D(4,6,44,45)          -10.0214         estimate D2E/DX2                !
 ! D31   D(4,6,44,81)          116.1795         estimate D2E/DX2                !
 ! D32   D(28,7,8,9)           -59.464          estimate D2E/DX2                !
 ! D33   D(28,7,8,31)           62.059          estimate D2E/DX2                !
 ! D34   D(28,7,8,32)          178.1787         estimate D2E/DX2                !
 ! D35   D(29,7,8,9)          -179.2825         estimate D2E/DX2                !
 ! D36   D(29,7,8,31)          -57.7594         estimate D2E/DX2                !
 ! D37   D(29,7,8,32)           58.3603         estimate D2E/DX2                !
 ! D38   D(30,7,8,9)            61.2593         estimate D2E/DX2                !
 ! D39   D(30,7,8,31)         -177.2176         estimate D2E/DX2                !
 ! D40   D(30,7,8,32)          -61.0979         estimate D2E/DX2                !
 ! D41   D(7,8,9,10)            -6.4096         estimate D2E/DX2                !
 ! D42   D(7,8,9,11)           172.3718         estimate D2E/DX2                !
 ! D43   D(31,8,9,10)         -127.8022         estimate D2E/DX2                !
 ! D44   D(31,8,9,11)           50.9793         estimate D2E/DX2                !
 ! D45   D(32,8,9,10)          115.7043         estimate D2E/DX2                !
 ! D46   D(32,8,9,11)          -65.5143         estimate D2E/DX2                !
 ! D47   D(8,9,10,13)          178.6235         estimate D2E/DX2                !
 ! D48   D(8,9,10,33)            0.211          estimate D2E/DX2                !
 ! D49   D(11,9,10,13)          -0.3192         estimate D2E/DX2                !
 ! D50   D(11,9,10,33)        -178.7317         estimate D2E/DX2                !
 ! D51   D(8,9,11,12)         -178.666          estimate D2E/DX2                !
 ! D52   D(8,9,11,34)            0.1629         estimate D2E/DX2                !
 ! D53   D(10,9,11,12)           0.4005         estimate D2E/DX2                !
 ! D54   D(10,9,11,34)         179.2293         estimate D2E/DX2                !
 ! D55   D(9,10,13,12)           0.1228         estimate D2E/DX2                !
 ! D56   D(9,10,13,81)        -168.5605         estimate D2E/DX2                !
 ! D57   D(33,10,13,12)        178.6976         estimate D2E/DX2                !
 ! D58   D(33,10,13,81)         10.0143         estimate D2E/DX2                !
 ! D59   D(9,11,12,13)          -0.3425         estimate D2E/DX2                !
 ! D60   D(9,11,12,35)         178.2565         estimate D2E/DX2                !
 ! D61   D(34,11,12,13)       -179.1676         estimate D2E/DX2                !
 ! D62   D(34,11,12,35)         -0.5685         estimate D2E/DX2                !
 ! D63   D(11,12,13,10)          0.1362         estimate D2E/DX2                !
 ! D64   D(11,12,13,81)        167.7522         estimate D2E/DX2                !
 ! D65   D(35,12,13,10)       -178.4545         estimate D2E/DX2                !
 ! D66   D(35,12,13,81)        -10.8385         estimate D2E/DX2                !
 ! D67   D(10,13,81,20)       -112.4341         estimate D2E/DX2                !
 ! D68   D(10,13,81,44)         66.6535         estimate D2E/DX2                !
 ! D69   D(10,13,81,48)        161.4281         estimate D2E/DX2                !
 ! D70   D(10,13,81,72)        -25.0462         estimate D2E/DX2                !
 ! D71   D(12,13,81,20)         81.6213         estimate D2E/DX2                !
 ! D72   D(12,13,81,44)        -99.2912         estimate D2E/DX2                !
 ! D73   D(12,13,81,48)         -4.5166         estimate D2E/DX2                !
 ! D74   D(12,13,81,72)        169.0091         estimate D2E/DX2                !
 ! D75   D(36,14,15,16)        -60.8124         estimate D2E/DX2                !
 ! D76   D(36,14,15,39)        177.3028         estimate D2E/DX2                !
 ! D77   D(36,14,15,40)         61.4034         estimate D2E/DX2                !
 ! D78   D(37,14,15,16)         60.0181         estimate D2E/DX2                !
 ! D79   D(37,14,15,39)        -61.8668         estimate D2E/DX2                !
 ! D80   D(37,14,15,40)       -177.7661         estimate D2E/DX2                !
 ! D81   D(38,14,15,16)        179.7278         estimate D2E/DX2                !
 ! D82   D(38,14,15,39)         57.843          estimate D2E/DX2                !
 ! D83   D(38,14,15,40)        -58.0564         estimate D2E/DX2                !
 ! D84   D(14,15,16,17)          5.8202         estimate D2E/DX2                !
 ! D85   D(14,15,16,18)       -173.9577         estimate D2E/DX2                !
 ! D86   D(39,15,16,17)        127.5495         estimate D2E/DX2                !
 ! D87   D(39,15,16,18)        -52.2284         estimate D2E/DX2                !
 ! D88   D(40,15,16,17)       -116.1298         estimate D2E/DX2                !
 ! D89   D(40,15,16,18)         64.0923         estimate D2E/DX2                !
 ! D90   D(15,16,17,20)       -179.707          estimate D2E/DX2                !
 ! D91   D(15,16,17,41)         -0.5602         estimate D2E/DX2                !
 ! D92   D(18,16,17,20)          0.1001         estimate D2E/DX2                !
 ! D93   D(18,16,17,41)        179.2469         estimate D2E/DX2                !
 ! D94   D(15,16,18,19)        179.6482         estimate D2E/DX2                !
 ! D95   D(15,16,18,42)          0.7445         estimate D2E/DX2                !
 ! D96   D(17,16,18,19)         -0.1825         estimate D2E/DX2                !
 ! D97   D(17,16,18,42)       -179.0862         estimate D2E/DX2                !
 ! D98   D(16,17,20,19)          0.0198         estimate D2E/DX2                !
 ! D99   D(16,17,20,81)        175.6517         estimate D2E/DX2                !
 ! D100  D(41,17,20,19)       -179.2023         estimate D2E/DX2                !
 ! D101  D(41,17,20,81)         -3.5704         estimate D2E/DX2                !
 ! D102  D(16,18,19,20)          0.2047         estimate D2E/DX2                !
 ! D103  D(16,18,19,43)       -178.3905         estimate D2E/DX2                !
 ! D104  D(42,18,19,20)        179.1058         estimate D2E/DX2                !
 ! D105  D(42,18,19,43)          0.5106         estimate D2E/DX2                !
 ! D106  D(18,19,20,17)         -0.1373         estimate D2E/DX2                !
 ! D107  D(18,19,20,81)       -175.3806         estimate D2E/DX2                !
 ! D108  D(43,19,20,17)        178.4634         estimate D2E/DX2                !
 ! D109  D(43,19,20,81)          3.22           estimate D2E/DX2                !
 ! D110  D(17,20,81,13)         18.4242         estimate D2E/DX2                !
 ! D111  D(17,20,81,44)       -159.3399         estimate D2E/DX2                !
 ! D112  D(17,20,81,48)        109.9727         estimate D2E/DX2                !
 ! D113  D(17,20,81,52)       -167.2829         estimate D2E/DX2                !
 ! D114  D(17,20,81,72)        -75.1214         estimate D2E/DX2                !
 ! D115  D(19,20,81,13)       -167.016          estimate D2E/DX2                !
 ! D116  D(19,20,81,44)         15.2199         estimate D2E/DX2                !
 ! D117  D(19,20,81,48)        -75.4676         estimate D2E/DX2                !
 ! D118  D(19,20,81,52)          7.2769         estimate D2E/DX2                !
 ! D119  D(19,20,81,72)         99.4384         estimate D2E/DX2                !
 ! D120  D(46,44,45,5)          10.146          estimate D2E/DX2                !
 ! D121  D(81,44,45,5)        -120.2889         estimate D2E/DX2                !
 ! D122  D(45,44,81,13)          1.6491         estimate D2E/DX2                !
 ! D123  D(45,44,81,20)        179.451          estimate D2E/DX2                !
 ! D124  D(45,44,81,48)        -91.6825         estimate D2E/DX2                !
 ! D125  D(45,44,81,52)       -172.4526         estimate D2E/DX2                !
 ! D126  D(45,44,81,72)         96.1814         estimate D2E/DX2                !
 ! D127  D(46,44,81,13)       -119.9234         estimate D2E/DX2                !
 ! D128  D(46,44,81,20)         57.8785         estimate D2E/DX2                !
 ! D129  D(46,44,81,48)        146.745          estimate D2E/DX2                !
 ! D130  D(46,44,81,52)         65.9749         estimate D2E/DX2                !
 ! D131  D(46,44,81,72)        -25.3911         estimate D2E/DX2                !
 ! D132  D(49,47,48,81)         49.8581         estimate D2E/DX2                !
 ! D133  D(62,47,48,81)       -131.1438         estimate D2E/DX2                !
 ! D134  D(48,47,49,50)          5.883          estimate D2E/DX2                !
 ! D135  D(48,47,49,56)       -177.4189         estimate D2E/DX2                !
 ! D136  D(62,47,49,50)       -173.1502         estimate D2E/DX2                !
 ! D137  D(62,47,49,56)          3.5479         estimate D2E/DX2                !
 ! D138  D(48,47,62,63)        -64.172          estimate D2E/DX2                !
 ! D139  D(48,47,62,64)         52.8363         estimate D2E/DX2                !
 ! D140  D(48,47,62,65)        174.856          estimate D2E/DX2                !
 ! D141  D(49,47,62,63)        114.8751         estimate D2E/DX2                !
 ! D142  D(49,47,62,64)       -128.1167         estimate D2E/DX2                !
 ! D143  D(49,47,62,65)         -6.0969         estimate D2E/DX2                !
 ! D144  D(47,48,81,13)        175.1187         estimate D2E/DX2                !
 ! D145  D(47,48,81,20)         71.08           estimate D2E/DX2                !
 ! D146  D(47,48,81,44)        -85.1156         estimate D2E/DX2                !
 ! D147  D(47,48,81,52)        -10.2753         estimate D2E/DX2                !
 ! D148  D(47,49,50,51)        -90.4265         estimate D2E/DX2                !
 ! D149  D(47,49,50,54)         25.159          estimate D2E/DX2                !
 ! D150  D(47,49,50,55)        144.4469         estimate D2E/DX2                !
 ! D151  D(56,49,50,51)         92.8759         estimate D2E/DX2                !
 ! D152  D(56,49,50,54)       -151.5386         estimate D2E/DX2                !
 ! D153  D(56,49,50,55)        -32.2506         estimate D2E/DX2                !
 ! D154  D(49,50,51,52)         40.6353         estimate D2E/DX2                !
 ! D155  D(49,50,51,53)       -143.2517         estimate D2E/DX2                !
 ! D156  D(54,50,51,52)        -78.1982         estimate D2E/DX2                !
 ! D157  D(54,50,51,53)         97.9148         estimate D2E/DX2                !
 ! D158  D(55,50,51,52)        164.4595         estimate D2E/DX2                !
 ! D159  D(55,50,51,53)        -19.4275         estimate D2E/DX2                !
 ! D160  D(50,51,52,81)         49.4362         estimate D2E/DX2                !
 ! D161  D(53,51,52,81)       -126.3735         estimate D2E/DX2                !
 ! D162  D(50,51,53,57)          0.206          estimate D2E/DX2                !
 ! D163  D(50,51,53,58)       -168.3333         estimate D2E/DX2                !
 ! D164  D(52,51,53,57)        176.2167         estimate D2E/DX2                !
 ! D165  D(52,51,53,58)          7.6774         estimate D2E/DX2                !
 ! D166  D(51,52,81,20)       -151.2427         estimate D2E/DX2                !
 ! D167  D(51,52,81,44)         32.049          estimate D2E/DX2                !
 ! D168  D(51,52,81,48)        -64.4393         estimate D2E/DX2                !
 ! D169  D(51,52,81,72)        122.6384         estimate D2E/DX2                !
 ! D170  D(51,53,58,59)       -167.2688         estimate D2E/DX2                !
 ! D171  D(51,53,58,60)        -48.629          estimate D2E/DX2                !
 ! D172  D(51,53,58,61)         72.6605         estimate D2E/DX2                !
 ! D173  D(57,53,58,59)         24.0967         estimate D2E/DX2                !
 ! D174  D(57,53,58,60)        142.7365         estimate D2E/DX2                !
 ! D175  D(57,53,58,61)        -95.974          estimate D2E/DX2                !
 ! D176  D(67,66,69,70)         62.1341         estimate D2E/DX2                !
 ! D177  D(67,66,69,71)        179.1625         estimate D2E/DX2                !
 ! D178  D(67,66,69,73)        -58.9952         estimate D2E/DX2                !
 ! D179  D(68,66,69,70)        -52.3258         estimate D2E/DX2                !
 ! D180  D(68,66,69,71)         64.7026         estimate D2E/DX2                !
 ! D181  D(68,66,69,73)       -173.4551         estimate D2E/DX2                !
 ! D182  D(77,66,69,70)       -173.2172         estimate D2E/DX2                !
 ! D183  D(77,66,69,71)        -56.1888         estimate D2E/DX2                !
 ! D184  D(77,66,69,73)         65.6536         estimate D2E/DX2                !
 ! D185  D(67,66,77,78)       -175.2741         estimate D2E/DX2                !
 ! D186  D(67,66,77,79)        -55.8083         estimate D2E/DX2                !
 ! D187  D(67,66,77,80)         64.6162         estimate D2E/DX2                !
 ! D188  D(68,66,77,78)        -60.2414         estimate D2E/DX2                !
 ! D189  D(68,66,77,79)         59.2243         estimate D2E/DX2                !
 ! D190  D(68,66,77,80)        179.6488         estimate D2E/DX2                !
 ! D191  D(69,66,77,78)         59.7863         estimate D2E/DX2                !
 ! D192  D(69,66,77,79)        179.252          estimate D2E/DX2                !
 ! D193  D(69,66,77,80)        -60.3235         estimate D2E/DX2                !
 ! D194  D(66,69,73,72)       -151.1887         estimate D2E/DX2                !
 ! D195  D(66,69,73,74)         30.4339         estimate D2E/DX2                !
 ! D196  D(70,69,73,72)         85.6173         estimate D2E/DX2                !
 ! D197  D(70,69,73,74)        -92.7602         estimate D2E/DX2                !
 ! D198  D(71,69,73,72)        -27.5107         estimate D2E/DX2                !
 ! D199  D(71,69,73,74)        154.1118         estimate D2E/DX2                !
 ! D200  D(81,72,73,69)       -173.7598         estimate D2E/DX2                !
 ! D201  D(81,72,73,74)          4.5818         estimate D2E/DX2                !
 ! D202  D(73,72,81,13)        179.636          estimate D2E/DX2                !
 ! D203  D(73,72,81,20)        -76.3888         estimate D2E/DX2                !
 ! D204  D(73,72,81,44)         79.9999         estimate D2E/DX2                !
 ! D205  D(73,72,81,52)          4.3496         estimate D2E/DX2                !
 ! D206  D(69,73,74,75)          0.9885         estimate D2E/DX2                !
 ! D207  D(69,73,74,76)        170.4878         estimate D2E/DX2                !
 ! D208  D(72,73,74,75)       -177.3606         estimate D2E/DX2                !
 ! D209  D(72,73,74,76)         -7.8614         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    469 maximum allowed number of steps=    486.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.624414    1.234621    0.936472
      2          6           0       -6.128854    0.056010    0.077017
      3          6           0       -5.177155   -1.157983    0.095627
      4          6           0       -3.849360   -0.901312   -0.614417
      5          8           0       -3.727141   -0.063409   -1.552917
      6          8           0       -2.817385   -1.651899   -0.179162
      7          6           0       -2.516817    4.902798   -1.634603
      8          6           0       -1.255021    4.901767   -2.523393
      9          6           0       -0.385227    3.695579   -2.290258
     10          6           0       -0.448103    2.667918   -1.363317
     11          7           0        0.733461    3.392797   -3.087366
     12          6           0        1.294292    2.221892   -2.641063
     13          7           0        0.598289    1.760366   -1.593591
     14          6           0        4.499259    3.439520    2.492060
     15          6           0        4.842182    1.951173    2.712033
     16          6           0        3.925805    1.022506    1.960337
     17          6           0        2.913753    1.247844    1.040008
     18          7           0        3.969543   -0.374500    2.106231
     19          6           0        3.009323   -0.936731    1.297964
     20          7           0        2.354938    0.025355    0.637966
     21          1           0       -4.658749    1.598898    0.562457
     22          1           0       -5.504361    0.935414    1.988653
     23          1           0       -6.332498    2.072787    0.908845
     24          1           0       -7.117856   -0.263376    0.435528
     25          1           0       -6.248643    0.390462   -0.960636
     26          1           0       -4.965639   -1.486195    1.121360
     27          1           0       -5.652531   -2.010357   -0.414256
     28          1           0       -3.130944    4.014038   -1.820557
     29          1           0       -3.126171    5.788738   -1.844805
     30          1           0       -2.252254    4.922556   -0.570096
     31          1           0       -1.559418    4.932203   -3.580443
     32          1           0       -0.676984    5.819916   -2.338021
     33          1           0       -1.162847    2.497357   -0.576283
     34          1           0        1.058634    3.940674   -3.873904
     35          1           0        2.149476    1.738766   -3.084588
     36          1           0        4.586458    3.715487    1.433947
     37          1           0        3.478547    3.664318    2.823948
     38          1           0        5.187561    4.074323    3.060789
     39          1           0        4.790998    1.724229    3.787627
     40          1           0        5.883916    1.771068    2.406067
     41          1           0        2.546682    2.184519    0.655606
     42          1           0        4.594365   -0.881472    2.720214
     43          1           0        2.797284   -1.990557    1.223831
     44          8           0       -0.907537   -0.985378   -1.515899
     45          1           0       -1.381914   -0.437862   -2.177525
     46          1           0       -1.834756   -1.376229   -0.798847
     47          6           0        2.795692   -1.970670   -2.325904
     48          8           0        2.127531   -0.904814   -2.155494
     49          7           0        2.220197   -3.206350   -2.260260
     50          6           0        0.777762   -3.414402   -2.114844
     51          6           0        0.293276   -3.505620   -0.661432
     52          8           0        0.765471   -2.731183    0.237104
     53          7           0       -0.704558   -4.387771   -0.430621
     54          1           0        0.243472   -2.538843   -2.510767
     55          1           0        0.489708   -4.303783   -2.686264
     56          1           0        2.815110   -4.019783   -2.365923
     57          1           0       -1.060407   -4.924431   -1.214060
     58          6           0       -1.468842   -4.443422    0.830906
     59          1           0       -2.047796   -5.371057    0.850689
     60          1           0       -0.777133   -4.444340    1.679471
     61          1           0       -2.144837   -3.581750    0.889783
     62          6           0        4.279081   -1.915361   -2.636233
     63          1           0        4.422526   -1.425566   -3.606469
     64          1           0        4.781409   -1.300869   -1.882205
     65          1           0        4.751171   -2.902419   -2.671052
     66          6           0       -1.883639    0.372218    4.485618
     67          1           0       -2.121579   -0.691080    4.647853
     68          1           0       -2.703440    0.926767    4.961139
     69          6           0       -1.902701    0.713264    2.977488
     70          1           0       -2.909109    0.545757    2.565701
     71          1           0       -1.679569    1.775689    2.828581
     72          8           0       -0.499666    0.484104    1.015800
     73          6           0       -0.945775   -0.061063    2.079867
     74          7           0       -0.611361   -1.331006    2.412841
     75          1           0       -1.005199   -1.761001    3.238328
     76          1           0       -0.089173   -1.912354    1.748628
     77          6           0       -0.555940    0.733911    5.186189
     78          1           0       -0.353870    1.809590    5.100589
     79          1           0       -0.596914    0.485703    6.253835
     80          1           0        0.294763    0.196457    4.746802
     81         29           0        0.684045   -0.115887   -0.660419
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0935422      0.0764128      0.0697200
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5065.2754687154 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33478 LenP2D=  120884.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.48D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did   100 forward-backward iterations
 EnCoef did     2 forward-backward iterations
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1933.48122797     A.U. after   32 cycles
            NFock= 32  Conv=0.36D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.22785 -19.22244 -19.21473 -19.18819 -19.17687
 Alpha  occ. eigenvalues --  -19.16201 -14.49379 -14.48165 -14.47803 -14.46878
 Alpha  occ. eigenvalues --  -14.45017 -14.43713 -14.43326 -10.42309 -10.41377
 Alpha  occ. eigenvalues --  -10.40253 -10.36132 -10.35961 -10.34952 -10.33699
 Alpha  occ. eigenvalues --  -10.33694 -10.32299 -10.30863 -10.30424 -10.29640
 Alpha  occ. eigenvalues --  -10.29445 -10.29337 -10.28023 -10.27855 -10.27412
 Alpha  occ. eigenvalues --  -10.26369 -10.25251 -10.24780 -10.24172 -10.23032
 Alpha  occ. eigenvalues --  -10.22178  -4.50460  -3.05103  -2.99663  -2.98216
 Alpha  occ. eigenvalues --   -1.15580  -1.14287  -1.13473  -1.13109  -1.11818
 Alpha  occ. eigenvalues --   -1.11394  -1.04202  -1.04096  -1.03160  -1.01382
 Alpha  occ. eigenvalues --   -0.99946  -0.99005  -0.97607  -0.89309  -0.87953
 Alpha  occ. eigenvalues --   -0.87703  -0.87553  -0.83733  -0.83435  -0.82745
 Alpha  occ. eigenvalues --   -0.81334  -0.79121  -0.78820  -0.75342  -0.73729
 Alpha  occ. eigenvalues --   -0.72981  -0.72251  -0.71669  -0.71167  -0.70402
 Alpha  occ. eigenvalues --   -0.69691  -0.68797  -0.67503  -0.66943  -0.65880
 Alpha  occ. eigenvalues --   -0.64346  -0.63930  -0.63384  -0.63007  -0.61138
 Alpha  occ. eigenvalues --   -0.59890  -0.59590  -0.57708  -0.57202  -0.56525
 Alpha  occ. eigenvalues --   -0.56058  -0.55556  -0.55098  -0.54995  -0.54732
 Alpha  occ. eigenvalues --   -0.54533  -0.54380  -0.54046  -0.53340  -0.53122
 Alpha  occ. eigenvalues --   -0.52604  -0.52413  -0.52323  -0.52112  -0.51970
 Alpha  occ. eigenvalues --   -0.51425  -0.51043  -0.51028  -0.50863  -0.50693
 Alpha  occ. eigenvalues --   -0.50407  -0.49682  -0.49286  -0.49070  -0.48922
 Alpha  occ. eigenvalues --   -0.47755  -0.47407  -0.46976  -0.46799  -0.46411
 Alpha  occ. eigenvalues --   -0.46287  -0.46197  -0.45670  -0.45251  -0.44913
 Alpha  occ. eigenvalues --   -0.44614  -0.44592  -0.44458  -0.43896  -0.43460
 Alpha  occ. eigenvalues --   -0.43097  -0.43016  -0.42768  -0.42275  -0.42104
 Alpha  occ. eigenvalues --   -0.41709  -0.39830  -0.39682  -0.38948  -0.38787
 Alpha  occ. eigenvalues --   -0.38462  -0.38137  -0.38062  -0.37440  -0.36772
 Alpha  occ. eigenvalues --   -0.36480  -0.35856  -0.35503  -0.34800  -0.33438
 Alpha  occ. eigenvalues --   -0.32924  -0.32737  -0.32139  -0.30122
 Alpha virt. eigenvalues --   -0.10969  -0.10034  -0.09182  -0.08481  -0.08175
 Alpha virt. eigenvalues --   -0.06045  -0.05817  -0.05195  -0.04907  -0.03933
 Alpha virt. eigenvalues --   -0.03553  -0.02506  -0.01562  -0.01016  -0.00305
 Alpha virt. eigenvalues --    0.00268   0.02042   0.02840   0.03120   0.03442
 Alpha virt. eigenvalues --    0.03650   0.04175   0.04455   0.05280   0.05723
 Alpha virt. eigenvalues --    0.05931   0.06210   0.06404   0.06748   0.07116
 Alpha virt. eigenvalues --    0.07240   0.07389   0.07877   0.08099   0.08601
 Alpha virt. eigenvalues --    0.09012   0.09367   0.09636   0.09879   0.10026
 Alpha virt. eigenvalues --    0.10163   0.10700   0.10826   0.11014   0.11297
 Alpha virt. eigenvalues --    0.11419   0.11900   0.11991   0.12169   0.12310
 Alpha virt. eigenvalues --    0.12446   0.12801   0.13077   0.13137   0.13398
 Alpha virt. eigenvalues --    0.13437   0.13663   0.13842   0.13970   0.14186
 Alpha virt. eigenvalues --    0.14358   0.14808   0.15063   0.15241   0.15395
 Alpha virt. eigenvalues --    0.15567   0.15696   0.16147   0.16503   0.16690
 Alpha virt. eigenvalues --    0.17197   0.17490   0.17873   0.18451   0.18574
 Alpha virt. eigenvalues --    0.19143   0.19568   0.19784   0.19933   0.20281
 Alpha virt. eigenvalues --    0.20518   0.20984   0.21082   0.21506   0.21834
 Alpha virt. eigenvalues --    0.21915   0.22187   0.22601   0.22951   0.23133
 Alpha virt. eigenvalues --    0.23555   0.23699   0.24317   0.24832   0.25104
 Alpha virt. eigenvalues --    0.25363   0.25422   0.25625   0.25875   0.26283
 Alpha virt. eigenvalues --    0.26549   0.26941   0.27211   0.27479   0.27754
 Alpha virt. eigenvalues --    0.28206   0.28448   0.29037   0.29273   0.29722
 Alpha virt. eigenvalues --    0.30427   0.31191   0.31839   0.32099   0.32302
 Alpha virt. eigenvalues --    0.32638   0.32788   0.33736   0.34365   0.34873
 Alpha virt. eigenvalues --    0.35150   0.35351   0.35676   0.35740   0.36240
 Alpha virt. eigenvalues --    0.36507   0.37062   0.37304   0.37457   0.37895
 Alpha virt. eigenvalues --    0.38274   0.38612   0.39123   0.39216   0.39878
 Alpha virt. eigenvalues --    0.40393   0.40466   0.40904   0.41344   0.41713
 Alpha virt. eigenvalues --    0.42636   0.43032   0.43520   0.43657   0.44020
 Alpha virt. eigenvalues --    0.44210   0.44437   0.44887   0.45312   0.46155
 Alpha virt. eigenvalues --    0.46713   0.47917   0.48510   0.49275   0.49766
 Alpha virt. eigenvalues --    0.50103   0.51059   0.51384   0.51835   0.53022
 Alpha virt. eigenvalues --    0.53452   0.53656   0.54882   0.55873   0.56610
 Alpha virt. eigenvalues --    0.57216   0.59300   0.60047   0.61557   0.63484
 Alpha virt. eigenvalues --    0.64996   0.66124   0.66741   0.67784   0.69025
 Alpha virt. eigenvalues --    0.70614   0.70823   0.72928   0.72964   0.73809
 Alpha virt. eigenvalues --    0.74734   0.76043   0.76712   0.77990   0.78695
 Alpha virt. eigenvalues --    0.79333   0.80146   0.81309   0.81877   0.83450
 Alpha virt. eigenvalues --    0.84782   0.85292   0.85848   0.86351   0.86665
 Alpha virt. eigenvalues --    0.87544   0.88570   0.89300   0.92145   0.92466
 Alpha virt. eigenvalues --    0.93097   0.93539   0.94533   0.95071   0.95638
 Alpha virt. eigenvalues --    0.96612   0.96980   0.97771   0.98304   0.98612
 Alpha virt. eigenvalues --    0.99017   0.99922   1.00264   1.01089   1.01526
 Alpha virt. eigenvalues --    1.01886   1.02575   1.02719   1.02922   1.03109
 Alpha virt. eigenvalues --    1.04081   1.04344   1.04716   1.05077   1.05606
 Alpha virt. eigenvalues --    1.05772   1.06143   1.06514   1.07078   1.07421
 Alpha virt. eigenvalues --    1.07623   1.08335   1.08491   1.08739   1.08941
 Alpha virt. eigenvalues --    1.09190   1.09864   1.10395   1.11054   1.11421
 Alpha virt. eigenvalues --    1.11942   1.12102   1.12887   1.13243   1.13640
 Alpha virt. eigenvalues --    1.14952   1.15710   1.16312   1.17157   1.17639
 Alpha virt. eigenvalues --    1.18846   1.21020   1.21434   1.22205   1.24323
 Alpha virt. eigenvalues --    1.25245   1.25811   1.25883   1.27905   1.29460
 Alpha virt. eigenvalues --    1.32837   1.37074   1.37377   1.38114   1.40218
 Alpha virt. eigenvalues --    1.41299   1.43117   1.46346   1.48339   1.49109
 Alpha virt. eigenvalues --    1.49157   1.53205   1.54171   1.55619   1.60310
 Alpha virt. eigenvalues --    1.66494   1.69228   1.72977   1.78330   1.87752
 Alpha virt. eigenvalues --    1.91962   1.97365   2.02565   2.07952   7.90421
  Beta  occ. eigenvalues --  -19.22720 -19.22230 -19.21311 -19.18461 -19.17662
  Beta  occ. eigenvalues --  -19.16198 -14.49373 -14.48164 -14.47800 -14.46875
  Beta  occ. eigenvalues --  -14.44832 -14.43712 -14.43249 -10.42307 -10.41378
  Beta  occ. eigenvalues --  -10.40259 -10.36133 -10.35959 -10.34954 -10.33699
  Beta  occ. eigenvalues --  -10.33689 -10.32297 -10.30868 -10.30425 -10.29636
  Beta  occ. eigenvalues --  -10.29444 -10.29338 -10.28022 -10.27844 -10.27411
  Beta  occ. eigenvalues --  -10.26369 -10.25251 -10.24780 -10.24170 -10.23032
  Beta  occ. eigenvalues --  -10.22178  -4.45714  -2.96407  -2.95898  -2.95729
  Beta  occ. eigenvalues --   -1.15501  -1.14255  -1.13247  -1.13021  -1.11788
  Beta  occ. eigenvalues --   -1.11349  -1.04172  -1.03519  -1.03148  -1.01125
  Beta  occ. eigenvalues --   -0.99885  -0.98850  -0.97540  -0.89299  -0.87949
  Beta  occ. eigenvalues --   -0.87690  -0.87536  -0.83729  -0.83426  -0.82723
  Beta  occ. eigenvalues --   -0.81325  -0.79090  -0.78817  -0.75334  -0.73708
  Beta  occ. eigenvalues --   -0.72851  -0.72242  -0.71608  -0.71151  -0.70365
  Beta  occ. eigenvalues --   -0.69683  -0.68783  -0.67497  -0.66928  -0.65857
  Beta  occ. eigenvalues --   -0.64296  -0.63923  -0.63369  -0.62977  -0.61050
  Beta  occ. eigenvalues --   -0.59775  -0.59475  -0.57389  -0.57132  -0.56259
  Beta  occ. eigenvalues --   -0.55991  -0.55351  -0.55040  -0.54928  -0.54710
  Beta  occ. eigenvalues --   -0.54516  -0.54055  -0.53635  -0.53256  -0.52529
  Beta  occ. eigenvalues --   -0.52367  -0.52325  -0.52263  -0.52033  -0.51401
  Beta  occ. eigenvalues --   -0.51051  -0.50989  -0.50833  -0.50766  -0.50379
  Beta  occ. eigenvalues --   -0.49611  -0.49533  -0.49056  -0.48877  -0.47351
  Beta  occ. eigenvalues --   -0.47090  -0.46794  -0.46651  -0.46253  -0.46138
  Beta  occ. eigenvalues --   -0.45721  -0.45589  -0.45387  -0.44808  -0.44531
  Beta  occ. eigenvalues --   -0.44454  -0.44209  -0.43327  -0.43158  -0.43057
  Beta  occ. eigenvalues --   -0.42905  -0.42267  -0.42188  -0.42046  -0.41695
  Beta  occ. eigenvalues --   -0.39535  -0.39477  -0.39288  -0.38674  -0.38332
  Beta  occ. eigenvalues --   -0.38186  -0.38130  -0.37272  -0.36842  -0.36428
  Beta  occ. eigenvalues --   -0.35928  -0.35673  -0.34369  -0.33426  -0.32845
  Beta  occ. eigenvalues --   -0.32685  -0.32139  -0.30105
  Beta virt. eigenvalues --   -0.21030  -0.10869  -0.10002  -0.09137  -0.08442
  Beta virt. eigenvalues --   -0.08145  -0.06033  -0.05799  -0.05178  -0.04860
  Beta virt. eigenvalues --   -0.03914  -0.03529  -0.02405  -0.01533  -0.01004
  Beta virt. eigenvalues --   -0.00288   0.00317   0.02080   0.02855   0.03138
  Beta virt. eigenvalues --    0.03506   0.03654   0.04178   0.04462   0.05292
  Beta virt. eigenvalues --    0.05779   0.05944   0.06225   0.06453   0.06759
  Beta virt. eigenvalues --    0.07145   0.07265   0.07407   0.07889   0.08133
  Beta virt. eigenvalues --    0.08613   0.09030   0.09390   0.09643   0.09894
  Beta virt. eigenvalues --    0.10035   0.10219   0.10736   0.10847   0.11051
  Beta virt. eigenvalues --    0.11328   0.11431   0.11914   0.12018   0.12177
  Beta virt. eigenvalues --    0.12320   0.12452   0.12818   0.13096   0.13197
  Beta virt. eigenvalues --    0.13411   0.13459   0.13675   0.13858   0.13995
  Beta virt. eigenvalues --    0.14203   0.14369   0.14814   0.15088   0.15248
  Beta virt. eigenvalues --    0.15409   0.15601   0.15712   0.16161   0.16547
  Beta virt. eigenvalues --    0.16719   0.17217   0.17507   0.17905   0.18481
  Beta virt. eigenvalues --    0.18601   0.19164   0.19581   0.19803   0.19959
  Beta virt. eigenvalues --    0.20306   0.20548   0.20990   0.21110   0.21518
  Beta virt. eigenvalues --    0.21859   0.21939   0.22224   0.22611   0.22958
  Beta virt. eigenvalues --    0.23154   0.23569   0.23710   0.24333   0.24849
  Beta virt. eigenvalues --    0.25125   0.25371   0.25435   0.25636   0.25892
  Beta virt. eigenvalues --    0.26296   0.26571   0.26969   0.27261   0.27510
  Beta virt. eigenvalues --    0.27794   0.28224   0.28480   0.29069   0.29315
  Beta virt. eigenvalues --    0.29734   0.30450   0.31215   0.31861   0.32116
  Beta virt. eigenvalues --    0.32324   0.32654   0.32878   0.33761   0.34391
  Beta virt. eigenvalues --    0.34909   0.35174   0.35371   0.35697   0.35758
  Beta virt. eigenvalues --    0.36262   0.36531   0.37087   0.37341   0.37490
  Beta virt. eigenvalues --    0.37929   0.38290   0.38668   0.39149   0.39237
  Beta virt. eigenvalues --    0.39934   0.40417   0.40499   0.40923   0.41358
  Beta virt. eigenvalues --    0.41746   0.42650   0.43053   0.43537   0.43691
  Beta virt. eigenvalues --    0.44055   0.44235   0.44464   0.44924   0.45342
  Beta virt. eigenvalues --    0.46190   0.46742   0.47938   0.48528   0.49329
  Beta virt. eigenvalues --    0.49790   0.50138   0.51077   0.51404   0.51869
  Beta virt. eigenvalues --    0.53033   0.53476   0.53677   0.54929   0.55912
  Beta virt. eigenvalues --    0.56626   0.57248   0.59320   0.60114   0.61589
  Beta virt. eigenvalues --    0.63556   0.65026   0.66176   0.66773   0.67818
  Beta virt. eigenvalues --    0.69067   0.70693   0.70954   0.72962   0.73043
  Beta virt. eigenvalues --    0.73872   0.74789   0.76104   0.76749   0.78090
  Beta virt. eigenvalues --    0.78756   0.79395   0.80258   0.81368   0.81950
  Beta virt. eigenvalues --    0.83535   0.84817   0.85371   0.85937   0.86443
  Beta virt. eigenvalues --    0.86742   0.87634   0.88764   0.89373   0.92222
  Beta virt. eigenvalues --    0.92509   0.93184   0.93605   0.94716   0.95140
  Beta virt. eigenvalues --    0.95717   0.96702   0.97012   0.97811   0.98333
  Beta virt. eigenvalues --    0.98657   0.99066   1.00029   1.00292   1.01147
  Beta virt. eigenvalues --    1.01574   1.01969   1.02716   1.02826   1.03072
  Beta virt. eigenvalues --    1.03163   1.04099   1.04388   1.04724   1.05131
  Beta virt. eigenvalues --    1.05641   1.05797   1.06187   1.06574   1.07122
  Beta virt. eigenvalues --    1.07457   1.07781   1.08347   1.08550   1.08764
  Beta virt. eigenvalues --    1.09010   1.09214   1.09901   1.10507   1.11132
  Beta virt. eigenvalues --    1.11449   1.11987   1.12165   1.13084   1.13287
  Beta virt. eigenvalues --    1.13692   1.14975   1.15809   1.16387   1.17191
  Beta virt. eigenvalues --    1.17991   1.18903   1.21197   1.21494   1.22326
  Beta virt. eigenvalues --    1.24611   1.25364   1.25917   1.26025   1.28021
  Beta virt. eigenvalues --    1.29536   1.33142   1.37122   1.37411   1.38163
  Beta virt. eigenvalues --    1.40280   1.41327   1.43150   1.46363   1.48353
  Beta virt. eigenvalues --    1.49115   1.49187   1.53317   1.54208   1.55648
  Beta virt. eigenvalues --    1.60365   1.66591   1.69352   1.73133   1.78555
  Beta virt. eigenvalues --    1.87846   1.92026   1.97405   2.02735   2.08184
  Beta virt. eigenvalues --    7.90111
          Condensed to atoms (all electrons):
          Atomic-Atomic Spin Densities.
 Mulliken charges and spin densities:
               1          2
     1  C   -0.646741   0.000010
     2  C   -0.302574   0.000081
     3  C   -0.414727   0.000939
     4  C    0.242211  -0.000867
     5  O   -0.360910   0.001235
     6  O   -0.532207   0.008645
     7  C   -0.620320   0.000007
     8  C   -0.421826   0.000147
     9  C    0.328597   0.001256
    10  C   -0.263926  -0.001204
    11  N   -0.393378   0.000256
    12  C   -0.101559  -0.002883
    13  N   -0.228093   0.027984
    14  C   -0.617373   0.000037
    15  C   -0.424125   0.000184
    16  C    0.326460   0.002477
    17  C   -0.272003  -0.003942
    18  N   -0.397683   0.001260
    19  C   -0.129480  -0.004775
    20  N   -0.188074   0.069312
    21  H    0.214413   0.000003
    22  H    0.174016   0.000001
    23  H    0.206814  -0.000002
    24  H    0.182408   0.000032
    25  H    0.212970  -0.000010
    26  H    0.193647  -0.000081
    27  H    0.217923   0.000071
    28  H    0.228909  -0.000002
    29  H    0.216063   0.000000
    30  H    0.201559   0.000005
    31  H    0.215375   0.000097
    32  H    0.218020   0.000018
    33  H    0.292669   0.000263
    34  H    0.331164   0.000395
    35  H    0.276078   0.000393
    36  H    0.206113   0.000003
    37  H    0.211761  -0.000001
    38  H    0.221472  -0.000002
    39  H    0.215398   0.000108
    40  H    0.221649   0.000091
    41  H    0.275441   0.000897
    42  H    0.333196   0.001182
    43  H    0.302813   0.000734
    44  O   -0.768008   0.132281
    45  H    0.404194  -0.004176
    46  H    0.437906  -0.003280
    47  C    0.397579  -0.000337
    48  O   -0.321234   0.017096
    49  N   -0.344992   0.001751
    50  C   -0.463072  -0.000040
    51  C    0.418737  -0.001005
    52  O   -0.393633   0.003468
    53  N   -0.356531   0.001342
    54  H    0.339850  -0.000508
    55  H    0.215778  -0.000068
    56  H    0.319181  -0.000155
    57  H    0.321788   0.000038
    58  C   -0.580636  -0.000126
    59  H    0.216298   0.000012
    60  H    0.219178   0.000022
    61  H    0.311719   0.000095
    62  C   -0.715532   0.001270
    63  H    0.257880  -0.000070
    64  H    0.255217  -0.000087
    65  H    0.214500   0.000449
    66  C   -0.330976   0.000673
    67  H    0.165779  -0.000037
    68  H    0.215887   0.000393
    69  C   -0.424696   0.004739
    70  H    0.254254  -0.000206
    71  H    0.223023  -0.000249
    72  O   -0.357659   0.049358
    73  C    0.424651  -0.004750
    74  N   -0.643563   0.000124
    75  H    0.314467  -0.000338
    76  H    0.417001   0.000041
    77  C   -0.624877  -0.000037
    78  H    0.205714  -0.000002
    79  H    0.214463   0.000005
    80  H    0.197337   0.000034
    81  Cu   0.410888   0.697933
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.051498   0.000011
     2  C    0.092804   0.000103
     3  C   -0.003157   0.000929
     4  C    0.242211  -0.000867
     5  O   -0.360910   0.001235
     6  O   -0.094301   0.005365
     7  C    0.026211   0.000010
     8  C    0.011569   0.000262
     9  C    0.328597   0.001256
    10  C    0.028743  -0.000941
    11  N   -0.062214   0.000651
    12  C    0.174519  -0.002490
    13  N   -0.228093   0.027984
    14  C    0.021974   0.000037
    15  C    0.012922   0.000384
    16  C    0.326460   0.002477
    17  C    0.003439  -0.003045
    18  N   -0.064486   0.002441
    19  C    0.173333  -0.004041
    20  N   -0.188074   0.069312
    44  O   -0.363814   0.128105
    47  C    0.397579  -0.000337
    48  O   -0.321234   0.017096
    49  N   -0.025811   0.001596
    50  C    0.092556  -0.000616
    51  C    0.418737  -0.001005
    52  O   -0.393633   0.003468
    53  N   -0.034743   0.001379
    58  C    0.166559   0.000002
    62  C    0.012065   0.001561
    66  C    0.050690   0.001028
    69  C    0.052581   0.004283
    72  O   -0.357659   0.049358
    73  C    0.424651  -0.004750
    74  N    0.087905  -0.000173
    77  C   -0.007363   0.000000
    81  Cu   0.410888   0.697933
 Electronic spatial extent (au):  <R**2>=          19733.3802
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             10.4453    Y=             -3.7142    Z=              0.5640  Tot=             11.1003
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -169.6436   YY=           -142.4939   ZZ=           -169.2504
   XY=             -3.4058   XZ=            -10.7178   YZ=             -4.5710
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.1809   YY=             17.9687   ZZ=             -8.7878
   XY=             -3.4058   XZ=            -10.7178   YZ=             -4.5710
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            227.9165  YYY=           -114.7137  ZZZ=            -31.4998  XYY=             27.0049
  XXY=            -54.7506  XXZ=             69.8122  XZZ=            101.3112  YZZ=             18.3665
  YYZ=           -161.9709  XYZ=             32.6281
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=         -10004.0686 YYYY=          -6399.9594 ZZZZ=          -5735.7336 XXXY=            -47.8641
 XXXZ=            149.0914 YYYX=              4.6920 YYYZ=            -82.2986 ZZZX=           -182.7295
 ZZZY=           -220.3579 XXYY=          -2787.6358 XXZZ=          -2516.6284 YYZZ=          -1804.6887
 XXYZ=            151.0512 YYXZ=            -67.5872 ZZXY=              3.8921
 N-N= 5.065275468715D+03 E-N=-1.463603886012D+04  KE= 1.854235276439D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00002       0.02102       0.00750       0.00701
     2  C(13)             -0.00003      -0.03368      -0.01202      -0.01123
     3  C(13)              0.00064       0.72095       0.25725       0.24048
     4  C(13)             -0.00047      -0.53326      -0.19028      -0.17788
     5  O(17)              0.00006      -0.03408      -0.01216      -0.01137
     6  O(17)              0.00142      -0.85788      -0.30611      -0.28616
     7  C(13)              0.00001       0.00898       0.00320       0.00299
     8  C(13)              0.00008       0.09475       0.03381       0.03160
     9  C(13)              0.00082       0.92504       0.33008       0.30856
    10  C(13)             -0.00038      -0.43031      -0.15354      -0.14354
    11  N(14)              0.00178       0.57603       0.20554       0.19214
    12  C(13)              0.00060       0.67986       0.24259       0.22678
    13  N(14)              0.04013      12.96608       4.62662       4.32502
    14  C(13)              0.00003       0.03730       0.01331       0.01244
    15  C(13)              0.00008       0.08957       0.03196       0.02988
    16  C(13)              0.00209       2.34951       0.83836       0.78371
    17  C(13)             -0.00137      -1.54298      -0.55057      -0.51468
    18  N(14)              0.00543       1.75514       0.62628       0.58545
    19  C(13)              0.00600       6.74307       2.40609       2.24924
    20  N(14)              0.09927      32.07415      11.44485      10.69878
    21  H(1)               0.00000       0.00064       0.00023       0.00021
    22  H(1)               0.00000      -0.00271      -0.00097      -0.00091
    23  H(1)               0.00000      -0.00378      -0.00135      -0.00126
    24  H(1)               0.00003       0.11192       0.03993       0.03733
    25  H(1)               0.00000      -0.00458      -0.00163      -0.00153
    26  H(1)              -0.00002      -0.10103      -0.03605      -0.03370
    27  H(1)               0.00002       0.06881       0.02455       0.02295
    28  H(1)               0.00000      -0.00240      -0.00086      -0.00080
    29  H(1)               0.00000       0.00178       0.00063       0.00059
    30  H(1)               0.00000       0.00703       0.00251       0.00234
    31  H(1)               0.00005       0.20205       0.07210       0.06740
    32  H(1)               0.00001       0.03633       0.01296       0.01212
    33  H(1)               0.00006       0.26188       0.09344       0.08735
    34  H(1)               0.00013       0.60011       0.21413       0.20018
    35  H(1)               0.00011       0.49646       0.17715       0.16560
    36  H(1)               0.00000       0.00587       0.00209       0.00196
    37  H(1)               0.00000      -0.00117      -0.00042      -0.00039
    38  H(1)               0.00000      -0.00081      -0.00029      -0.00027
    39  H(1)               0.00005       0.21953       0.07833       0.07323
    40  H(1)               0.00004       0.17281       0.06166       0.05764
    41  H(1)               0.00031       1.38667       0.49480       0.46254
    42  H(1)               0.00039       1.73823       0.62024       0.57981
    43  H(1)               0.00030       1.33410       0.47604       0.44501
    44  O(17)              0.06151     -37.28714     -13.30498     -12.43765
    45  H(1)              -0.00197      -8.82053      -3.14739      -2.94221
    46  H(1)              -0.00099      -4.40536      -1.57194      -1.46947
    47  C(13)             -0.00011      -0.12553      -0.04479      -0.04187
    48  O(17)              0.03072     -18.62522      -6.64594      -6.21270
    49  N(14)             -0.00020      -0.06467      -0.02308      -0.02157
    50  C(13)             -0.00014      -0.16051      -0.05727      -0.05354
    51  C(13)             -0.00030      -0.34119      -0.12174      -0.11381
    52  O(17)              0.00287      -1.73977      -0.62079      -0.58032
    53  N(14)              0.00042       0.13519       0.04824       0.04509
    54  H(1)               0.00008       0.37811       0.13492       0.12612
    55  H(1)              -0.00002      -0.07563      -0.02699      -0.02523
    56  H(1)              -0.00005      -0.23778      -0.08485      -0.07932
    57  H(1)               0.00001       0.05414       0.01932       0.01806
    58  C(13)             -0.00008      -0.09159      -0.03268      -0.03055
    59  H(1)               0.00000       0.01937       0.00691       0.00646
    60  H(1)               0.00001       0.06295       0.02246       0.02100
    61  H(1)               0.00004       0.16188       0.05776       0.05400
    62  C(13)              0.00123       1.38314       0.49354       0.46136
    63  H(1)              -0.00001      -0.03986      -0.01422      -0.01329
    64  H(1)              -0.00003      -0.14647      -0.05227      -0.04886
    65  H(1)               0.00017       0.75055       0.26781       0.25036
    66  C(13)              0.00028       0.31232       0.11144       0.10418
    67  H(1)              -0.00001      -0.05730      -0.02045      -0.01911
    68  H(1)               0.00017       0.77647       0.27707       0.25900
    69  C(13)              0.00314       3.52547       1.25797       1.17597
    70  H(1)              -0.00008      -0.36184      -0.12912      -0.12070
    71  H(1)              -0.00004      -0.16075      -0.05736      -0.05362
    72  O(17)              0.04573     -27.72131      -9.89165      -9.24683
    73  C(13)             -0.00230      -2.58365      -0.92191      -0.86181
    74  N(14)             -0.00002      -0.00774      -0.00276      -0.00258
    75  H(1)              -0.00010      -0.44343      -0.15823      -0.14791
    76  H(1)               0.00007       0.30882       0.11019       0.10301
    77  C(13)              0.00001       0.01091       0.00389       0.00364
    78  H(1)               0.00000       0.00047       0.00017       0.00016
    79  H(1)               0.00001       0.03113       0.01111       0.01038
    80  H(1)               0.00001       0.04159       0.01484       0.01387
    81  Cu(63)             0.00000       0.00022       0.00008       0.00007
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000854     -0.000421     -0.000433
     2   Atom        0.001053     -0.000506     -0.000547
     3   Atom        0.002746     -0.001422     -0.001324
     4   Atom        0.003916     -0.001743     -0.002172
     5   Atom        0.008559     -0.004661     -0.003898
     6   Atom        0.009955     -0.020903      0.010948
     7   Atom       -0.000127      0.000715     -0.000589
     8   Atom       -0.000586      0.001172     -0.000586
     9   Atom       -0.001811      0.002391     -0.000580
    10   Atom       -0.001043      0.005838     -0.004795
    11   Atom       -0.002107      0.001767      0.000340
    12   Atom       -0.004361      0.001356      0.003005
    13   Atom       -0.036081      0.051861     -0.015780
    14   Atom        0.000064      0.000140     -0.000204
    15   Atom        0.000568     -0.000587      0.000019
    16   Atom        0.002099     -0.002759      0.000660
    17   Atom        0.000892      0.001913     -0.002806
    18   Atom        0.002481     -0.002464     -0.000017
    19   Atom       -0.000502      0.003485     -0.002984
    20   Atom        0.054656     -0.078612      0.023955
    21   Atom        0.001200     -0.000516     -0.000684
    22   Atom        0.000703     -0.000450     -0.000253
    23   Atom        0.000559     -0.000245     -0.000314
    24   Atom        0.000643     -0.000328     -0.000315
    25   Atom        0.000935     -0.000459     -0.000476
    26   Atom        0.001102     -0.000741     -0.000361
    27   Atom        0.001056     -0.000446     -0.000610
    28   Atom        0.000185      0.000482     -0.000667
    29   Atom       -0.000074      0.000440     -0.000366
    30   Atom       -0.000210      0.000910     -0.000700
    31   Atom       -0.000387      0.000570     -0.000183
    32   Atom       -0.000498      0.000956     -0.000459
    33   Atom       -0.000285      0.003966     -0.003681
    34   Atom       -0.000925      0.000770      0.000156
    35   Atom       -0.001385     -0.000374      0.001759
    36   Atom        0.000202      0.000272     -0.000475
    37   Atom       -0.000234      0.000252     -0.000017
    38   Atom        0.000059      0.000045     -0.000104
    39   Atom        0.000132     -0.000443      0.000311
    40   Atom        0.000654     -0.000435     -0.000219
    41   Atom       -0.000481      0.002904     -0.002423
    42   Atom        0.000677     -0.000874      0.000197
    43   Atom        0.000044      0.000709     -0.000753
    44   Atom        0.076976      0.100173     -0.177149
    45   Atom        0.001811     -0.004403      0.002593
    46   Atom        0.010892     -0.009967     -0.000925
    47   Atom        0.001397      0.002049     -0.003446
    48   Atom        0.040713     -0.045035      0.004323
    49   Atom       -0.001613      0.000859      0.000754
    50   Atom       -0.001839      0.003942     -0.002103
    51   Atom       -0.003463      0.006138     -0.002675
    52   Atom       -0.014448      0.021351     -0.006903
    53   Atom       -0.000142      0.002826     -0.002684
    54   Atom       -0.003470      0.003926     -0.000455
    55   Atom       -0.001300      0.002064     -0.000764
    56   Atom       -0.000449      0.001364     -0.000915
    57   Atom       -0.000907      0.001975     -0.001067
    58   Atom       -0.000616      0.001361     -0.000745
    59   Atom       -0.000322      0.000831     -0.000508
    60   Atom       -0.000841      0.001153     -0.000312
    61   Atom       -0.000176      0.000941     -0.000765
    62   Atom        0.003550     -0.001885     -0.001664
    63   Atom        0.000877     -0.001043      0.000166
    64   Atom        0.002482     -0.001320     -0.001162
    65   Atom        0.000719     -0.000070     -0.000649
    66   Atom       -0.000868     -0.001458      0.002326
    67   Atom       -0.000368     -0.000588      0.000956
    68   Atom       -0.000127     -0.000522      0.000649
    69   Atom        0.001773     -0.003893      0.002119
    70   Atom        0.001231     -0.001594      0.000364
    71   Atom       -0.000756     -0.000086      0.000842
    72   Atom       -0.015461      0.027895     -0.012434
    73   Atom       -0.003769     -0.004994      0.008762
    74   Atom       -0.003231      0.000789      0.002442
    75   Atom       -0.001024     -0.000734      0.001758
    76   Atom       -0.003573      0.000333      0.003240
    77   Atom       -0.000561     -0.000703      0.001264
    78   Atom       -0.000569     -0.000469      0.001038
    79   Atom       -0.000379     -0.000442      0.000821
    80   Atom       -0.000833     -0.000966      0.001799
    81   Atom        2.067196     -2.064501     -0.002695
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000353     -0.000362      0.000118
     2   Atom       -0.000197     -0.000164      0.000014
     3   Atom        0.000624     -0.000791     -0.000119
     4   Atom        0.000560     -0.000159     -0.000253
     5   Atom        0.001958     -0.001598     -0.001412
     6   Atom        0.004771     -0.030383     -0.001854
     7   Atom       -0.000828      0.000135     -0.000269
     8   Atom       -0.000826      0.000342     -0.000857
     9   Atom       -0.001089      0.001064     -0.002160
    10   Atom       -0.006343      0.000226     -0.003111
    11   Atom       -0.001512      0.000043     -0.004558
    12   Atom        0.000437     -0.004577     -0.007224
    13   Atom       -0.006665      0.008521     -0.040810
    14   Atom        0.000690      0.000606      0.000551
    15   Atom        0.000824      0.001340      0.000680
    16   Atom        0.001247      0.002991      0.001172
    17   Atom        0.005881      0.007277      0.004194
    18   Atom        0.001809      0.009183      0.001242
    19   Atom       -0.006373      0.012846     -0.007325
    20   Atom        0.015684      0.097690      0.015234
    21   Atom       -0.000733     -0.000448      0.000207
    22   Atom       -0.000234     -0.000511      0.000129
    23   Atom       -0.000322     -0.000207      0.000083
    24   Atom       -0.000012     -0.000157      0.000003
    25   Atom       -0.000182      0.000050     -0.000010
    26   Atom        0.000410     -0.000727     -0.000176
    27   Atom        0.000503     -0.000086      0.000048
    28   Atom       -0.001049      0.000290     -0.000337
    29   Atom       -0.000517      0.000100     -0.000165
    30   Atom       -0.000895     -0.000020      0.000018
    31   Atom       -0.000484      0.000295     -0.000658
    32   Atom       -0.000306      0.000100     -0.000414
    33   Atom       -0.005197     -0.000246      0.000061
    34   Atom        0.000196     -0.000206     -0.001453
    35   Atom        0.002281     -0.003142     -0.003737
    36   Atom        0.000936      0.000472      0.000461
    37   Atom        0.000652      0.000580      0.000829
    38   Atom        0.000442      0.000369      0.000358
    39   Atom        0.000367      0.000802      0.000392
    40   Atom        0.000477      0.000674      0.000275
    41   Atom        0.004727      0.002451      0.003189
    42   Atom       -0.000457      0.001714     -0.000422
    43   Atom       -0.003754      0.003513     -0.003500
    44   Atom        0.352723      0.175258      0.177167
    45   Atom       -0.004527      0.022619     -0.011593
    46   Atom        0.010888     -0.012057     -0.002679
    47   Atom       -0.007176     -0.001351      0.000859
    48   Atom        0.001535     -0.063717      0.002062
    49   Atom       -0.001497      0.001759      0.004358
    50   Atom       -0.001098     -0.000332      0.003183
    51   Atom        0.000959      0.000471     -0.000352
    52   Atom        0.002741     -0.001211     -0.017260
    53   Atom       -0.001051      0.001231     -0.001368
    54   Atom       -0.000245     -0.000068      0.006905
    55   Atom       -0.000106     -0.000046      0.001676
    56   Atom       -0.001556     -0.000581      0.001175
    57   Atom        0.000858      0.000188      0.000362
    58   Atom        0.001101     -0.000397     -0.000996
    59   Atom        0.000698     -0.000225     -0.000497
    60   Atom        0.000666     -0.000359     -0.001271
    61   Atom        0.001634     -0.000809     -0.001261
    62   Atom       -0.001780     -0.001661      0.000785
    63   Atom       -0.000605     -0.001725      0.000430
    64   Atom       -0.001075     -0.001112      0.000498
    65   Atom       -0.001152     -0.000792      0.000565
    66   Atom       -0.000007     -0.001425      0.000041
    67   Atom        0.000134     -0.000828     -0.000273
    68   Atom       -0.000201     -0.000702      0.000228
    69   Atom       -0.002540     -0.006811      0.002536
    70   Atom       -0.000284     -0.001735      0.000513
    71   Atom       -0.001102     -0.001888      0.001707
    72   Atom       -0.109218     -0.088986      0.121550
    73   Atom        0.000706     -0.010985     -0.004833
    74   Atom       -0.003069     -0.003528     -0.005001
    75   Atom        0.000487     -0.001304     -0.001519
    76   Atom        0.001610     -0.002063     -0.005646
    77   Atom       -0.000035     -0.000324      0.000273
    78   Atom       -0.000064     -0.000234      0.000597
    79   Atom       -0.000020     -0.000177      0.000103
    80   Atom       -0.000024     -0.000110      0.000125
    81   Atom        1.076763      1.997607      0.940009
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0005    -0.073    -0.026    -0.024  0.0575 -0.5943  0.8022
     1 C(13)  Bbb    -0.0005    -0.067    -0.024    -0.022  0.3455  0.7657  0.5425
              Bcc     0.0010     0.140     0.050     0.047  0.9366 -0.2460 -0.2494
 
              Baa    -0.0006    -0.076    -0.027    -0.025  0.1184  0.1539  0.9810
     2 C(13)  Bbb    -0.0005    -0.071    -0.025    -0.024  0.1046  0.9805 -0.1665
              Bcc     0.0011     0.147     0.052     0.049  0.9874 -0.1223 -0.1000
 
              Baa    -0.0015    -0.203    -0.072    -0.068 -0.1303  0.9884  0.0777
     3 C(13)  Bbb    -0.0015    -0.198    -0.070    -0.066  0.1914 -0.0518  0.9801
              Bcc     0.0030     0.401     0.143     0.134  0.9728  0.1426 -0.1825
 
              Baa    -0.0023    -0.307    -0.110    -0.103 -0.0159  0.4323  0.9016
     4 C(13)  Bbb    -0.0017    -0.226    -0.081    -0.075 -0.1019  0.8963 -0.4316
              Bcc     0.0040     0.534     0.190     0.178  0.9947  0.0987 -0.0298
 
              Baa    -0.0058     0.417     0.149     0.139 -0.0474  0.8164  0.5755
     5 O(17)  Bbb    -0.0033     0.240     0.086     0.080  0.2002 -0.5567  0.8062
              Bcc     0.0091    -0.658    -0.235    -0.219  0.9786  0.1534 -0.1371
 
              Baa    -0.0228     1.649     0.588     0.550 -0.4631  0.8041 -0.3728
     6 O(17)  Bbb    -0.0184     1.331     0.475     0.444  0.5422  0.5897  0.5986
              Bcc     0.0412    -2.981    -1.064    -0.994 -0.7012 -0.0750  0.7090
 
              Baa    -0.0007    -0.089    -0.032    -0.030  0.5274  0.4570  0.7162
     7 C(13)  Bbb    -0.0006    -0.082    -0.029    -0.027 -0.6763 -0.2845  0.6795
              Bcc     0.0013     0.171     0.061     0.057 -0.5143  0.8428 -0.1590
 
              Baa    -0.0009    -0.126    -0.045    -0.042 -0.2259  0.2898  0.9300
     8 C(13)  Bbb    -0.0009    -0.123    -0.044    -0.041  0.9112  0.4005  0.0966
              Bcc     0.0018     0.248     0.089     0.083 -0.3445  0.8693 -0.3545
 
              Baa    -0.0024    -0.326    -0.116    -0.109  0.8366 -0.0552 -0.5450
     9 C(13)  Bbb    -0.0015    -0.197    -0.070    -0.066  0.4881  0.5269  0.6958
              Bcc     0.0039     0.524     0.187     0.175 -0.2488  0.8481 -0.4678
 
              Baa    -0.0065    -0.867    -0.310    -0.289  0.4843  0.4408  0.7557
    10 C(13)  Bbb    -0.0037    -0.493    -0.176    -0.164  0.7263  0.2789 -0.6282
              Bcc     0.0101     1.361     0.485     0.454 -0.4877  0.8532 -0.1851
 
              Baa    -0.0041    -0.157    -0.056    -0.052  0.4641  0.6174  0.6351
    11 N(14)  Bbb    -0.0018    -0.069    -0.025    -0.023  0.8733 -0.1990 -0.4447
              Bcc     0.0058     0.225     0.080     0.075 -0.1482  0.7611 -0.6315
 
              Baa    -0.0078    -1.053    -0.376    -0.351  0.7031  0.4182  0.5751
    12 C(13)  Bbb    -0.0026    -0.345    -0.123    -0.115 -0.6654  0.6721  0.3248
              Bcc     0.0104     1.397     0.499     0.466 -0.2507 -0.6111  0.7508
 
              Baa    -0.0409    -1.578    -0.563    -0.526  0.7717 -0.2088 -0.6008
    13 N(14)  Bbb    -0.0310    -1.195    -0.427    -0.399  0.6297  0.3834  0.6756
              Bcc     0.0719     2.773     0.990     0.925 -0.0893  0.8997 -0.4274
 
              Baa    -0.0007    -0.093    -0.033    -0.031 -0.6317  0.0101  0.7752
    14 C(13)  Bbb    -0.0006    -0.075    -0.027    -0.025 -0.4771  0.7831 -0.3990
              Bcc     0.0013     0.168     0.060     0.056  0.6111  0.6218  0.4899
 
              Baa    -0.0011    -0.144    -0.051    -0.048 -0.6071 -0.0761  0.7910
    15 C(13)  Bbb    -0.0010    -0.136    -0.049    -0.045 -0.3381  0.9256 -0.1704
              Bcc     0.0021     0.280     0.100     0.093  0.7192  0.3709  0.5876
 
              Baa    -0.0032    -0.423    -0.151    -0.141 -0.1098  0.9711 -0.2121
    16 C(13)  Bbb    -0.0017    -0.226    -0.081    -0.075 -0.6366  0.0952  0.7653
              Bcc     0.0048     0.649     0.232     0.217  0.7633  0.2190  0.6078
 
              Baa    -0.0085    -1.138    -0.406    -0.379 -0.6295  0.0431  0.7758
    17 C(13)  Bbb    -0.0033    -0.448    -0.160    -0.149 -0.4360  0.8069 -0.3987
              Bcc     0.0118     1.585     0.566     0.529  0.6431  0.5892  0.4891
 
              Baa    -0.0080    -0.310    -0.111    -0.104 -0.6612  0.0477  0.7487
    18 N(14)  Bbb    -0.0028    -0.108    -0.039    -0.036 -0.0901  0.9857 -0.1423
              Bcc     0.0109     0.419     0.149     0.140  0.7448  0.1615  0.6474
 
              Baa    -0.0147    -1.978    -0.706    -0.660 -0.6486  0.0776  0.7572
    19 C(13)  Bbb    -0.0030    -0.400    -0.143    -0.133  0.4697  0.8235  0.3180
              Bcc     0.0177     2.377     0.848     0.793  0.5989 -0.5619  0.5706
 
              Baa    -0.0809    -3.119    -1.113    -1.040 -0.0332  0.9930 -0.1134
    20 N(14)  Bbb    -0.0595    -2.295    -0.819    -0.765 -0.6539  0.0642  0.7538
              Bcc     0.1404     5.414     1.932     1.806  0.7558  0.0992  0.6472
 
              Baa    -0.0008    -0.441    -0.157    -0.147 -0.0947 -0.6964  0.7114
    21 H(1)   Bbb    -0.0008    -0.400    -0.143    -0.134  0.3912  0.6311  0.6698
              Bcc     0.0016     0.842     0.300     0.281  0.9154 -0.3417 -0.2126
 
              Baa    -0.0005    -0.275    -0.098    -0.092 -0.0711  0.8320 -0.5502
    22 H(1)   Bbb    -0.0005    -0.245    -0.087    -0.082  0.4292  0.5234  0.7361
              Bcc     0.0010     0.520     0.186     0.173  0.9004 -0.1838 -0.3943
 
              Baa    -0.0004    -0.197    -0.070    -0.066 -0.0464 -0.6315  0.7740
    23 H(1)   Bbb    -0.0004    -0.187    -0.067    -0.062  0.3853  0.7036  0.5971
              Bcc     0.0007     0.384     0.137     0.128  0.9216 -0.3259 -0.2107
 
              Baa    -0.0003    -0.182    -0.065    -0.061  0.1544 -0.1296  0.9795
    24 H(1)   Bbb    -0.0003    -0.175    -0.062    -0.058  0.0323  0.9915  0.1261
              Bcc     0.0007     0.356     0.127     0.119  0.9875 -0.0122 -0.1573
 
              Baa    -0.0005    -0.259    -0.092    -0.086  0.0916  0.8552  0.5102
    25 H(1)   Bbb    -0.0005    -0.254    -0.091    -0.085 -0.0951 -0.5025  0.8593
              Bcc     0.0010     0.512     0.183     0.171  0.9912 -0.1273  0.0353
 
              Baa    -0.0008    -0.443    -0.158    -0.148 -0.1669  0.9799  0.1090
    26 H(1)   Bbb    -0.0007    -0.352    -0.126    -0.118  0.3881 -0.0364  0.9209
              Bcc     0.0015     0.795     0.284     0.265  0.9064  0.1960 -0.3742
 
              Baa    -0.0007    -0.361    -0.129    -0.121  0.2214 -0.6367  0.7387
    27 H(1)   Bbb    -0.0005    -0.285    -0.102    -0.095 -0.1899  0.7148  0.6730
              Bcc     0.0012     0.647     0.231     0.216  0.9565  0.2893 -0.0373
 
              Baa    -0.0008    -0.405    -0.145    -0.135 -0.0856  0.1930  0.9775
    28 H(1)   Bbb    -0.0007    -0.387    -0.138    -0.129  0.7619  0.6449 -0.0607
              Bcc     0.0015     0.792     0.283     0.264 -0.6420  0.7395 -0.2023
 
              Baa    -0.0004    -0.213    -0.076    -0.071  0.2416  0.3285  0.9131
    29 H(1)   Bbb    -0.0004    -0.210    -0.075    -0.070  0.8198  0.4343 -0.3732
              Bcc     0.0008     0.423     0.151     0.141 -0.5191  0.8387 -0.1644
 
              Baa    -0.0007    -0.380    -0.136    -0.127  0.7098  0.3847  0.5901
    30 H(1)   Bbb    -0.0007    -0.370    -0.132    -0.124 -0.5116 -0.2945  0.8072
              Bcc     0.0014     0.750     0.268     0.250 -0.4843  0.8748  0.0122
 
              Baa    -0.0006    -0.319    -0.114    -0.107  0.8906  0.1226 -0.4379
    31 H(1)   Bbb    -0.0006    -0.299    -0.107    -0.100  0.2972  0.5721  0.7645
              Bcc     0.0012     0.618     0.221     0.206 -0.3442  0.8110 -0.4731
 
              Baa    -0.0006    -0.311    -0.111    -0.104 -0.5914  0.0977  0.8005
    32 H(1)   Bbb    -0.0005    -0.293    -0.104    -0.098  0.7829  0.3077  0.5408
              Bcc     0.0011     0.604     0.215     0.201 -0.1934  0.9465 -0.2584
 
              Baa    -0.0039    -2.084    -0.743    -0.695  0.6628  0.4329  0.6110
    33 H(1)   Bbb    -0.0036    -1.896    -0.676    -0.632 -0.4998 -0.3518  0.7915
              Bcc     0.0075     3.979     1.420     1.327 -0.5576  0.8300  0.0169
 
              Baa    -0.0010    -0.554    -0.198    -0.185  0.3940  0.5495  0.7367
    34 H(1)   Bbb    -0.0009    -0.500    -0.178    -0.167  0.9140 -0.3186 -0.2512
              Bcc     0.0020     1.054     0.376     0.352  0.0967  0.7723 -0.6278
 
              Baa    -0.0033    -1.776    -0.634    -0.592  0.8096  0.1055  0.5775
    35 H(1)   Bbb    -0.0032    -1.688    -0.602    -0.563 -0.3862  0.8365  0.3886
              Bcc     0.0065     3.464     1.236     1.155 -0.4421 -0.5376  0.7180
 
              Baa    -0.0007    -0.385    -0.137    -0.128 -0.6364  0.2625  0.7253
    36 H(1)   Bbb    -0.0007    -0.365    -0.130    -0.122 -0.4045  0.6871 -0.6036
              Bcc     0.0014     0.750     0.267     0.250  0.6568  0.6775  0.3311
 
              Baa    -0.0007    -0.390    -0.139    -0.130 -0.3854 -0.4320  0.8154
    37 H(1)   Bbb    -0.0007    -0.367    -0.131    -0.122  0.7958 -0.6030  0.0566
              Bcc     0.0014     0.757     0.270     0.252  0.4672  0.6706  0.5762
 
              Baa    -0.0004    -0.214    -0.076    -0.071 -0.5586 -0.1062  0.8226
    38 H(1)   Bbb    -0.0004    -0.207    -0.074    -0.069 -0.5521  0.7877 -0.2733
              Bcc     0.0008     0.421     0.150     0.141  0.6189  0.6068  0.4987
 
              Baa    -0.0006    -0.332    -0.118    -0.111 -0.4272  0.9041 -0.0124
    39 H(1)   Bbb    -0.0006    -0.311    -0.111    -0.104 -0.6431 -0.2942  0.7070
              Bcc     0.0012     0.642     0.229     0.214  0.6356  0.3099  0.7071
 
              Baa    -0.0006    -0.333    -0.119    -0.111 -0.1124  0.8989 -0.4235
    40 H(1)   Bbb    -0.0006    -0.310    -0.111    -0.103 -0.5437  0.3012  0.7834
              Bcc     0.0012     0.643     0.229     0.214  0.8317  0.3183  0.4549
 
              Baa    -0.0041    -2.182    -0.778    -0.728 -0.5825  0.0233  0.8125
    41 H(1)   Bbb    -0.0037    -1.986    -0.709    -0.662 -0.6074  0.6519 -0.4541
              Bcc     0.0078     4.167     1.487     1.390  0.5402  0.7580  0.3656
 
              Baa    -0.0013    -0.691    -0.246    -0.230 -0.6467  0.0610  0.7603
    42 H(1)   Bbb    -0.0010    -0.531    -0.190    -0.177  0.1860  0.9793  0.0796
              Bcc     0.0023     1.222     0.436     0.408  0.7397 -0.1929  0.6447
 
              Baa    -0.0039    -2.083    -0.743    -0.695 -0.5929  0.1215  0.7961
    43 H(1)   Bbb    -0.0033    -1.771    -0.632    -0.591  0.5568  0.7761  0.2962
              Bcc     0.0072     3.854     1.375     1.286 -0.5818  0.6188 -0.5278
 
              Baa    -0.2673    19.342     6.902     6.452 -0.6466  0.2783  0.7102
    44 O(17)  Bbb    -0.2621    18.964     6.767     6.326 -0.3882  0.6814 -0.6204
              Bcc     0.5294   -38.305   -13.668   -12.777  0.6566  0.6769  0.3326
 
              Baa    -0.0220   -11.758    -4.196    -3.922 -0.6218  0.3125  0.7181
    45 H(1)   Bbb    -0.0068    -3.620    -1.292    -1.208  0.4543  0.8908  0.0056
              Bcc     0.0288    15.378     5.487     5.130  0.6380 -0.3297  0.6959
 
              Baa    -0.0152    -8.089    -2.886    -2.698 -0.4648  0.8543 -0.2329
    46 H(1)   Bbb    -0.0068    -3.653    -1.303    -1.219  0.3270  0.4100  0.8514
              Bcc     0.0220    11.742     4.190     3.917  0.8228  0.3196 -0.4699
 
              Baa    -0.0055    -0.743    -0.265    -0.248  0.7234  0.6622  0.1952
    47 C(13)  Bbb    -0.0036    -0.478    -0.171    -0.159 -0.0581 -0.2233  0.9730
              Bcc     0.0091     1.221     0.436     0.407 -0.6880  0.7152  0.1231
 
              Baa    -0.0470     3.404     1.215     1.135 -0.3704  0.7884 -0.4911
    48 O(17)  Bbb    -0.0417     3.020     1.078     1.007  0.4749  0.6151  0.6294
              Bcc     0.0888    -6.424    -2.292    -2.143  0.7983 -0.0001 -0.6023
 
              Baa    -0.0051    -0.196    -0.070    -0.065 -0.5534 -0.5788  0.5990
    49 N(14)  Bbb    -0.0001    -0.003    -0.001    -0.001  0.8325 -0.4082  0.3747
              Bcc     0.0052     0.199     0.071     0.067  0.0277  0.7059  0.7077
 
              Baa    -0.0035    -0.467    -0.167    -0.156 -0.0853 -0.4033  0.9111
    50 C(13)  Bbb    -0.0020    -0.269    -0.096    -0.090  0.9844  0.1070  0.1395
              Bcc     0.0055     0.736     0.263     0.246 -0.1538  0.9088  0.3879
 
              Baa    -0.0038    -0.508    -0.181    -0.170  0.9040 -0.1020 -0.4151
    51 C(13)  Bbb    -0.0025    -0.330    -0.118    -0.110  0.4164 -0.0092  0.9091
              Bcc     0.0062     0.838     0.299     0.279  0.0966  0.9947 -0.0342
 
              Baa    -0.0151     1.092     0.390     0.364 -0.1742  0.4321  0.8848
    52 O(17)  Bbb    -0.0146     1.059     0.378     0.353  0.9824  0.0145  0.1863
              Bcc     0.0297    -2.151    -0.768    -0.718  0.0677  0.9017 -0.4271
 
              Baa    -0.0033    -0.128    -0.046    -0.043 -0.3116  0.1554  0.9374
    53 N(14)  Bbb    -0.0003    -0.011    -0.004    -0.004  0.8878  0.3991  0.2290
              Bcc     0.0036     0.140     0.050     0.047 -0.3385  0.9036 -0.2624
 
              Baa    -0.0055    -2.942    -1.050    -0.981 -0.0442 -0.5906  0.8057
    54 H(1)   Bbb    -0.0035    -1.852    -0.661    -0.618  0.9988 -0.0107  0.0469
              Bcc     0.0090     4.793     1.710     1.599 -0.0191  0.8069  0.5904
 
              Baa    -0.0015    -0.823    -0.294    -0.275 -0.0125 -0.4216  0.9067
    55 H(1)   Bbb    -0.0013    -0.695    -0.248    -0.232  0.9995  0.0201  0.0231
              Bcc     0.0028     1.519     0.542     0.507 -0.0279  0.9066  0.4211
 
              Baa    -0.0014    -0.770    -0.275    -0.257 -0.3967 -0.5326  0.7476
    56 H(1)   Bbb    -0.0013    -0.685    -0.244    -0.229  0.7927  0.2120  0.5716
              Bcc     0.0027     1.455     0.519     0.485 -0.4630  0.8194  0.3381
 
              Baa    -0.0012    -0.648    -0.231    -0.216  0.7563 -0.1308 -0.6411
    57 H(1)   Bbb    -0.0010    -0.557    -0.199    -0.186  0.5976 -0.2607  0.7582
              Bcc     0.0023     1.205     0.430     0.402  0.2663  0.9565  0.1190
 
              Baa    -0.0012    -0.156    -0.056    -0.052 -0.4430  0.4899  0.7509
    58 C(13)  Bbb    -0.0011    -0.144    -0.052    -0.048  0.8123 -0.1352  0.5674
              Bcc     0.0022     0.300     0.107     0.100  0.3795  0.8612 -0.3380
 
              Baa    -0.0007    -0.360    -0.128    -0.120 -0.1828  0.3839  0.9051
    59 H(1)   Bbb    -0.0006    -0.346    -0.123    -0.115  0.8949 -0.3163  0.3149
              Bcc     0.0013     0.706     0.252     0.235  0.4072  0.8675 -0.2857
 
              Baa    -0.0011    -0.568    -0.203    -0.189  0.6160 -0.5228 -0.5892
    60 H(1)   Bbb    -0.0010    -0.544    -0.194    -0.181  0.7469  0.1499  0.6478
              Bcc     0.0021     1.111     0.397     0.371  0.2504  0.8392 -0.4828
 
              Baa    -0.0014    -0.773    -0.276    -0.258 -0.2623  0.5844  0.7679
    61 H(1)   Bbb    -0.0013    -0.693    -0.247    -0.231  0.8070 -0.3034  0.5066
              Bcc     0.0027     1.466     0.523     0.489  0.5291  0.7526 -0.3921
 
              Baa    -0.0026    -0.348    -0.124    -0.116  0.0996  0.8407 -0.5323
    62 C(13)  Bbb    -0.0020    -0.270    -0.096    -0.090  0.3860  0.4604  0.7994
              Bcc     0.0046     0.618     0.221     0.206  0.9171 -0.2851 -0.2786
 
              Baa    -0.0013    -0.678    -0.242    -0.226  0.6127  0.5449  0.5724
    63 H(1)   Bbb    -0.0012    -0.623    -0.222    -0.208 -0.2165  0.8123 -0.5416
              Bcc     0.0024     1.302     0.464     0.434  0.7601 -0.2080 -0.6157
 
              Baa    -0.0017    -0.934    -0.333    -0.311  0.0508  0.8077 -0.5874
    64 H(1)   Bbb    -0.0014    -0.723    -0.258    -0.241  0.3699  0.5311  0.7623
              Bcc     0.0031     1.656     0.591     0.553  0.9277 -0.2560 -0.2718
 
              Baa    -0.0010    -0.543    -0.194    -0.181  0.2906 -0.2042  0.9348
    65 H(1)   Bbb    -0.0009    -0.476    -0.170    -0.159  0.5804  0.8143 -0.0026
              Bcc     0.0019     1.020     0.364     0.340  0.7607 -0.5433 -0.3551
 
              Baa    -0.0015    -0.196    -0.070    -0.065 -0.1443  0.9874 -0.0650
    66 C(13)  Bbb    -0.0014    -0.189    -0.068    -0.063  0.9231  0.1580  0.3505
              Bcc     0.0029     0.385     0.137     0.128 -0.3564  0.0094  0.9343
 
              Baa    -0.0008    -0.409    -0.146    -0.136  0.9022 -0.0184  0.4309
    67 H(1)   Bbb    -0.0006    -0.338    -0.121    -0.113 -0.0488  0.9883  0.1444
              Bcc     0.0014     0.747     0.267     0.249 -0.4285 -0.1513  0.8908
 
              Baa    -0.0006    -0.330    -0.118    -0.110  0.5841  0.7912  0.1812
    68 H(1)   Bbb    -0.0005    -0.266    -0.095    -0.089  0.6354 -0.5846  0.5044
              Bcc     0.0011     0.596     0.213     0.199 -0.5050  0.1795  0.8442
 
              Baa    -0.0049    -0.658    -0.235    -0.219  0.6785  0.5822  0.4479
    69 C(13)  Bbb    -0.0048    -0.645    -0.230    -0.215 -0.2884  0.7720 -0.5665
              Bcc     0.0097     1.303     0.465     0.434 -0.6756  0.2552  0.6917
 
              Baa    -0.0017    -0.924    -0.330    -0.308 -0.0870  0.9487 -0.3040
    70 H(1)   Bbb    -0.0009    -0.492    -0.175    -0.164  0.6235  0.2899  0.7261
              Bcc     0.0027     1.416     0.505     0.472  0.7770 -0.1264 -0.6167
 
              Baa    -0.0020    -1.071    -0.382    -0.357  0.8259 -0.0268  0.5632
    71 H(1)   Bbb    -0.0013    -0.695    -0.248    -0.232  0.3084  0.8577 -0.4115
              Bcc     0.0033     1.766     0.630     0.589 -0.4721  0.5135  0.7166
 
              Baa    -0.1159     8.383     2.991     2.796 -0.1358 -0.6978  0.7033
    72 O(17)  Bbb    -0.1006     7.281     2.598     2.429  0.8439  0.2905  0.4511
              Bcc     0.2165   -15.665    -5.590    -5.225 -0.5191  0.6547  0.5494
 
              Baa    -0.0108    -1.450    -0.517    -0.484  0.7819  0.3396  0.5228
    73 C(13)  Bbb    -0.0053    -0.713    -0.255    -0.238 -0.3999  0.9166  0.0026
              Bcc     0.0161     2.163     0.772     0.722 -0.4783 -0.2111  0.8525
 
              Baa    -0.0080    -0.308    -0.110    -0.103  0.6995  0.5226  0.4874
    74 N(14)  Bbb     0.0012     0.048     0.017     0.016  0.7091 -0.5925 -0.3823
              Bcc     0.0067     0.260     0.093     0.087 -0.0890 -0.6131  0.7850
 
              Baa    -0.0016    -0.851    -0.304    -0.284  0.7434  0.4511  0.4938
    75 H(1)   Bbb    -0.0014    -0.729    -0.260    -0.243 -0.5823  0.7998  0.1459
              Bcc     0.0030     1.579     0.564     0.527 -0.3291 -0.3960  0.8573
 
              Baa    -0.0042    -2.217    -0.791    -0.740  0.9737 -0.1890  0.1274
    76 H(1)   Bbb    -0.0040    -2.157    -0.770    -0.720  0.0696  0.7788  0.6235
              Bcc     0.0082     4.374     1.561     1.459 -0.2170 -0.5982  0.7714
 
              Baa    -0.0007    -0.099    -0.035    -0.033 -0.0719  0.9867 -0.1460
    77 C(13)  Bbb    -0.0006    -0.083    -0.029    -0.028  0.9833  0.0947  0.1557
              Bcc     0.0014     0.182     0.065     0.061 -0.1674  0.1324  0.9770
 
              Baa    -0.0007    -0.363    -0.130    -0.121 -0.2007  0.9166 -0.3459
    78 H(1)   Bbb    -0.0006    -0.318    -0.114    -0.106  0.9710  0.2329  0.0538
              Bcc     0.0013     0.682     0.243     0.227 -0.1299  0.3251  0.9367
 
              Baa    -0.0005    -0.241    -0.086    -0.080  0.1103  0.9918 -0.0649
    79 H(1)   Bbb    -0.0004    -0.216    -0.077    -0.072  0.9836 -0.0995  0.1507
              Bcc     0.0009     0.456     0.163     0.152 -0.1430  0.0805  0.9864
 
              Baa    -0.0010    -0.520    -0.186    -0.173  0.1391  0.9895 -0.0390
    80 H(1)   Bbb    -0.0008    -0.445    -0.159    -0.149  0.9894 -0.1372  0.0478
              Bcc     0.0018     0.965     0.344     0.322 -0.0419  0.0453  0.9981
 
              Baa    -2.4580  -348.001  -124.175  -116.081 -0.1026  0.9540 -0.2817
    81 Cu(63) Bbb    -1.1731  -166.092   -59.266   -55.402 -0.5587  0.1790  0.8098
              Bcc     3.6311   514.093   183.441   171.483  0.8230  0.2405  0.5146
 

 ---------------------------------------------------------------------------------

   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33478 LenP2D=  120884.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000027087   -0.000151280   -0.000029684
      3        6          -0.000198522    0.000094092    0.000136357
      4        6           0.001376421   -0.001308588   -0.000633489
      5        8          -0.000560596    0.000929988    0.000170279
      6        8          -0.003341129    0.000082411   -0.002419121
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000049022    0.000017204    0.000011344
      9        6          -0.000302120    0.000045079   -0.000070591
     10        6          -0.000145638    0.000908650    0.000073294
     11        7           0.000465632   -0.001176237   -0.000510406
     12        6          -0.000109476    0.001630913    0.000970042
     13        7           0.000463898    0.000842405   -0.000215953
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000051084   -0.000008869   -0.000065426
     16        6           0.000526510    0.000147919   -0.000485209
     17        6           0.001037539   -0.000853999   -0.000927181
     18        7           0.000797090   -0.000379725   -0.000758199
     19        6           0.001492731    0.003113416   -0.000996457
     20        7           0.007097560   -0.006725248   -0.006723531
     21        1           0.000023486   -0.000061875    0.000008347
     22        1           0.000022073   -0.000007879   -0.000006806
     23        1          -0.000045385    0.000049412   -0.000012396
     24        1          -0.000082804    0.000061979   -0.000031272
     25        1           0.000042910   -0.000001313    0.000018949
     26        1           0.000025572    0.000009318   -0.000007707
     27        1          -0.000103435    0.000006775   -0.000016304
     28        1          -0.000006105    0.000033881   -0.000021937
     29        1           0.000042441   -0.000023338   -0.000000113
     30        1          -0.000036388    0.000012742    0.000017758
     31        1           0.000041774   -0.000034722   -0.000032403
     32        1           0.000046092   -0.000061686    0.000006689
     33        1          -0.000170732    0.000004968   -0.000022486
     34        1           0.000015181   -0.000073152    0.000043473
     35        1           0.000045452    0.000147771    0.000083590
     36        1          -0.000000720    0.000007476    0.000001075
     37        1           0.000016024    0.000001267    0.000003566
     38        1           0.000004390    0.000009046   -0.000000542
     39        1           0.000030292    0.000007083    0.000019686
     40        1           0.000002899   -0.000002185   -0.000036579
     41        1           0.000097177    0.000305450   -0.000142366
     42        1           0.000100724    0.000230260   -0.000103207
     43        1           0.000169646   -0.000113752   -0.000191353
     44        8          -0.011485245   -0.007964943    0.001925498
     45        1          -0.000546245   -0.003288828   -0.000633339
     46        1           0.003728872    0.000100809    0.006135103
     47        6           0.001388871   -0.000794868    0.001074152
     48        8          -0.000197199   -0.000309004   -0.000645008
     49        7           0.000348700    0.000896884   -0.000048440
     50        6          -0.000145353   -0.000281633    0.000322037
     51        6          -0.002012365   -0.001602768    0.001114187
     52        8           0.000492008    0.001733596   -0.000329111
     53        7           0.001396424    0.000567215   -0.000165425
     54        1          -0.000890432    0.000266569   -0.000285967
     55        1           0.000054709    0.000096964   -0.000057398
     56        1           0.000165194    0.000027576   -0.000009736
     57        1          -0.000036927    0.000176619    0.000066390
     58        6          -0.000066714    0.000019780   -0.000174614
     59        1           0.000006394    0.000006328    0.000022371
     60        1           0.000009651   -0.000021209    0.000021060
     61        1          -0.000085745    0.000178870    0.000201395
     62        6          -0.000184017   -0.000203508   -0.000160214
     63        1          -0.000037246    0.000013225   -0.000005514
     64        1           0.000005111    0.000000281    0.000019582
     65        1          -0.000001732    0.000072846    0.000009749
     66        6          -0.000267560    0.000135440    0.000006984
     67        1          -0.000013522   -0.000005785   -0.000027965
     68        1           0.000012445   -0.000061151   -0.000095489
     69        6           0.000100889   -0.000784044   -0.000312820
     70        1          -0.000037205    0.000009540   -0.000017205
     71        1           0.000082953   -0.000119490    0.000067214
     72        8           0.000200459   -0.001289238   -0.002572375
     73        6          -0.001520678    0.004170428    0.000121302
     74        7           0.000615836   -0.000416390    0.000073640
     75        1          -0.000039508   -0.000093190    0.000036674
     76        1          -0.000383961   -0.000304669   -0.000681244
     77        6           0.000003344   -0.000012060    0.000031876
     78        1           0.000010853   -0.000008126    0.000000997
     79        1           0.000005269   -0.000001909   -0.000024509
     80        1           0.000010558    0.000012235   -0.000001031
     81       29           0.000524508    0.011463706    0.007922147
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011485245 RMS     0.001691575

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.015398599 RMS     0.001298896
 Search for a local minimum.
 Step number   1 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00250   0.00266   0.00455   0.00466   0.00548
     Eigenvalues ---    0.00551   0.00686   0.00690   0.00715   0.00717
     Eigenvalues ---    0.00885   0.01017   0.01077   0.01160   0.01296
     Eigenvalues ---    0.01299   0.01368   0.01377   0.01412   0.01569
     Eigenvalues ---    0.01574   0.01592   0.01612   0.01708   0.01818
     Eigenvalues ---    0.01832   0.01934   0.01944   0.02057   0.02124
     Eigenvalues ---    0.02156   0.02234   0.02265   0.02284   0.02290
     Eigenvalues ---    0.02291   0.02330   0.02403   0.02412   0.03094
     Eigenvalues ---    0.03120   0.03243   0.03259   0.03331   0.03391
     Eigenvalues ---    0.03540   0.03589   0.03648   0.03988   0.04193
     Eigenvalues ---    0.04360   0.04699   0.04760   0.05109   0.05182
     Eigenvalues ---    0.05201   0.05357   0.05383   0.05393   0.05400
     Eigenvalues ---    0.05423   0.05437   0.05478   0.05480   0.05524
     Eigenvalues ---    0.05530   0.06328   0.06526   0.06901   0.07439
     Eigenvalues ---    0.07494   0.07598   0.07603   0.07662   0.08062
     Eigenvalues ---    0.08314   0.08384   0.08490   0.09335   0.09382
     Eigenvalues ---    0.09412   0.09533   0.10004   0.10101   0.10185
     Eigenvalues ---    0.10243   0.10864   0.11367   0.11927   0.12224
     Eigenvalues ---    0.12345   0.12805   0.12875   0.12997   0.13262
     Eigenvalues ---    0.13271   0.13572   0.14325   0.14589   0.15809
     Eigenvalues ---    0.15984   0.15991   0.15992   0.15992   0.15996
     Eigenvalues ---    0.15996   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.17670   0.18112   0.19700
     Eigenvalues ---    0.20202   0.21475   0.21878   0.21945   0.22015
     Eigenvalues ---    0.22048   0.22106   0.22275   0.22371   0.22476
     Eigenvalues ---    0.22741   0.22795   0.23475   0.23544   0.24517
     Eigenvalues ---    0.24703   0.24891   0.24921   0.24959   0.24960
     Eigenvalues ---    0.24992   0.24996   0.24998   0.25000   0.27966
     Eigenvalues ---    0.28017   0.28098   0.28154   0.28186   0.28228
     Eigenvalues ---    0.28259   0.29515   0.30033   0.30705   0.31664
     Eigenvalues ---    0.31699   0.33505   0.33557   0.33607   0.33619
     Eigenvalues ---    0.33631   0.33631   0.33635   0.33658   0.33741
     Eigenvalues ---    0.33749   0.33898   0.33904   0.33922   0.33930
     Eigenvalues ---    0.33952   0.33956   0.34008   0.34018   0.34029
     Eigenvalues ---    0.34040   0.34041   0.34061   0.34097   0.34107
     Eigenvalues ---    0.34155   0.34165   0.34171   0.34181   0.34267
     Eigenvalues ---    0.34269   0.34275   0.34393   0.34988   0.35028
     Eigenvalues ---    0.36272   0.36298   0.36363   0.36391   0.39297
     Eigenvalues ---    0.39545   0.42374   0.42531   0.43459   0.45292
     Eigenvalues ---    0.45423   0.45426   0.45537   0.45606   0.45619
     Eigenvalues ---    0.45862   0.48989   0.49340   0.49419   0.49565
     Eigenvalues ---    0.53578   0.54014   0.54658   0.55048   0.55437
     Eigenvalues ---    0.71514   0.74023   0.74290   0.755641000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.69868717D-03 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.09535120 RMS(Int)=  0.00108822
 Iteration  2 RMS(Cart)=  0.00296273 RMS(Int)=  0.00006687
 Iteration  3 RMS(Cart)=  0.00000643 RMS(Int)=  0.00006686
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006686
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383  -0.00041   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296  -0.00022   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00006   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00000   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00024   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00019   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00047   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00008   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564  -0.00011   0.00000   0.00000   0.00000   4.71564
    R1        2.91670  -0.00026   0.00000  -0.00006  -0.00007   2.91663
    R2        2.07448   0.00000   0.00000  -0.00001   0.00000   2.07448
    R3        2.07958  -0.00001   0.00000  -0.00003  -0.00004   2.07954
    R4        2.07411  -0.00007   0.00000  -0.00019  -0.00019   2.07392
    R5        2.91524   0.00013   0.00000  -0.00009  -0.00009   2.91515
    R6        2.07755  -0.00007   0.00000  -0.00019  -0.00019   2.07736
    R7        2.07262  -0.00001   0.00000  -0.00004  -0.00004   2.07258
    R8        2.88645   0.00015   0.00000  -0.00071  -0.00070   2.88575
    R9        2.07405  -0.00001   0.00000  -0.00003  -0.00003   2.07402
   R10        2.08085  -0.00003   0.00000  -0.00009  -0.00009   2.08076
   R11        2.38869  -0.00036   0.00000  -0.00088  -0.00089   2.38780
   R12        2.54784   0.00117   0.00000   0.00160   0.00167   2.54951
   R13        4.64059  -0.00008   0.00000  -0.01140  -0.01149   4.62910
   R14        2.25627  -0.00357   0.00000  -0.01392  -0.01382   2.24245
   R15        2.91660  -0.00012   0.00000   0.00003   0.00003   2.91663
   R16        2.07149   0.00003   0.00000   0.00008   0.00008   2.07158
   R17        2.07042   0.00004   0.00000   0.00012   0.00012   2.07054
   R18        2.07316   0.00003   0.00000   0.00007   0.00008   2.07324
   R19        2.84451   0.00029   0.00000   0.00123   0.00123   2.84575
   R20        2.07950   0.00004   0.00000   0.00013   0.00013   2.07963
   R21        2.07998   0.00003   0.00000   0.00008   0.00008   2.08006
   R22        2.61798   0.00070   0.00000   0.00143   0.00145   2.61943
   R23        2.65809  -0.00023   0.00000  -0.00024  -0.00025   2.65784
   R24        2.65344  -0.00049   0.00000  -0.00109  -0.00108   2.65236
   R25        2.03475  -0.00013   0.00000  -0.00035  -0.00035   2.03440
   R26        2.59432   0.00098   0.00000   0.00208   0.00208   2.59640
   R27        1.91278   0.00000   0.00000   0.00000   0.00000   1.91278
   R28        2.53154  -0.00091   0.00000  -0.00169  -0.00169   2.52985
   R29        2.03658   0.00000   0.00000  -0.00001  -0.00001   2.03657
   R30        3.96324  -0.00187   0.00000  -0.01570  -0.01569   3.94756
   R31        2.91604  -0.00005   0.00000  -0.00041  -0.00042   2.91562
   R32        2.07299   0.00000   0.00000  -0.00001  -0.00001   2.07299
   R33        2.07228   0.00002   0.00000   0.00005   0.00005   2.07233
   R34        2.07025  -0.00001   0.00000  -0.00002  -0.00003   2.07022
   R35        2.84541   0.00028   0.00000   0.00031   0.00032   2.84573
   R36        2.07958   0.00002   0.00000   0.00006   0.00006   2.07964
   R37        2.07978   0.00001   0.00000   0.00002   0.00002   2.07980
   R38        2.61987  -0.00001   0.00000  -0.00014  -0.00013   2.61973
   R39        2.65560   0.00090   0.00000   0.00215   0.00214   2.65774
   R40        2.65127  -0.00119   0.00000  -0.00305  -0.00304   2.64823
   R41        2.03518  -0.00018   0.00000  -0.00049  -0.00049   2.03469
   R42        2.59892  -0.00094   0.00000  -0.00190  -0.00190   2.59702
   R43        1.91264  -0.00001   0.00000  -0.00002  -0.00002   1.91262
   R44        2.52788  -0.00103   0.00000  -0.00190  -0.00189   2.52598
   R45        2.03618  -0.00006   0.00000  -0.00018  -0.00018   2.03600
   R46        4.00766  -0.01464   0.00000  -0.13196  -0.13195   3.87571
   R47        1.85401   0.00168   0.00000   0.00354   0.00349   1.85750
   R48        2.33491   0.00277   0.00000   0.01232   0.01240   2.34731
   R49        3.78936  -0.01540   0.00000  -0.10878  -0.10878   3.68058
   R50        2.39893  -0.00036   0.00000  -0.00037  -0.00038   2.39855
   R51        2.57891   0.00062   0.00000   0.00128   0.00129   2.58020
   R52        2.86579   0.00025   0.00000   0.00078   0.00078   2.86657
   R53        4.20068  -0.00046   0.00000  -0.00392  -0.00392   4.19676
   R54        2.76769  -0.00109   0.00000  -0.00298  -0.00297   2.76472
   R55        1.91484  -0.00007   0.00000  -0.00016  -0.00016   1.91468
   R56        2.90026  -0.00007   0.00000  -0.00057  -0.00057   2.89968
   R57        2.07769  -0.00054   0.00000  -0.00158  -0.00158   2.07611
   R58        2.07052   0.00012   0.00000   0.00035   0.00035   2.07087
   R59        2.41271  -0.00141   0.00000  -0.00205  -0.00206   2.41065
   R60        2.55437   0.00150   0.00000   0.00272   0.00272   2.55710
   R61        5.22739   0.00129   0.00000   0.03283   0.03283   5.26022
   R62        1.91638   0.00003   0.00000   0.00006   0.00006   1.91644
   R63        2.78930   0.00000   0.00000  -0.00001  -0.00001   2.78929
   R64        2.06671   0.00001   0.00000   0.00003   0.00003   2.06674
   R65        2.06882   0.00001   0.00000   0.00003   0.00003   2.06885
   R66        2.07260  -0.00018   0.00000  -0.00053  -0.00053   2.07208
   R67        2.07167   0.00000   0.00000   0.00001   0.00001   2.07168
   R68        2.06879   0.00001   0.00000   0.00003   0.00003   2.06882
   R69        2.06868   0.00007   0.00000   0.00019   0.00019   2.06887
   R70        2.08174  -0.00001   0.00000  -0.00004  -0.00004   2.08170
   R71        2.07502   0.00000   0.00000   0.00000   0.00000   2.07502
   R72        2.92214  -0.00009   0.00000  -0.00032  -0.00032   2.92182
   R73        2.91802  -0.00002   0.00000  -0.00007  -0.00007   2.91795
   R74        2.07911  -0.00003   0.00000  -0.00008  -0.00008   2.07904
   R75        2.07070   0.00009   0.00000   0.00026   0.00026   2.07096
   R76        2.87897   0.00015   0.00000   0.00048   0.00048   2.87946
   R77        2.41150  -0.00011   0.00000  -0.00014  -0.00014   2.41136
   R78        4.04016  -0.00368   0.00000  -0.03405  -0.03405   4.00611
   R79        2.56019  -0.00095   0.00000  -0.00174  -0.00174   2.55844
   R80        1.90987  -0.00003   0.00000  -0.00005  -0.00005   1.90981
   R81        1.93808   0.00046   0.00000   0.00105   0.00105   1.93913
   R82        2.07461   0.00001   0.00000   0.00002   0.00002   2.07463
   R83        2.07281  -0.00002   0.00000  -0.00007  -0.00007   2.07274
   R84        2.07493   0.00000   0.00000  -0.00001  -0.00001   2.07492
    A1        1.92962   0.00008   0.00000   0.00053   0.00053   1.93015
    A2        1.93954   0.00000   0.00000   0.00004   0.00004   1.93958
    A3        1.93722  -0.00003   0.00000  -0.00032  -0.00032   1.93690
    A4        1.89654  -0.00001   0.00000   0.00021   0.00020   1.89675
    A5        1.88128  -0.00004   0.00000  -0.00036  -0.00036   1.88092
    A6        1.87767   0.00000   0.00000  -0.00011  -0.00011   1.87756
    A7        1.97423   0.00053   0.00000  -0.00002  -0.00002   1.97421
    A8        1.91162  -0.00023   0.00000  -0.00037  -0.00037   1.91125
    A9        1.90674  -0.00004   0.00000   0.00089   0.00089   1.90763
   A10        1.89908  -0.00024   0.00000  -0.00124  -0.00124   1.89784
   A11        1.89522  -0.00012   0.00000   0.00084   0.00084   1.89605
   A12        1.87429   0.00007   0.00000  -0.00010  -0.00010   1.87419
   A13        1.98060   0.00123   0.00000   0.00094   0.00096   1.98156
   A14        1.94496  -0.00025   0.00000  -0.00050  -0.00050   1.94446
   A15        1.91478  -0.00036   0.00000   0.00066   0.00066   1.91544
   A16        1.89354  -0.00027   0.00000   0.00035   0.00035   1.89388
   A17        1.86514  -0.00059   0.00000  -0.00133  -0.00134   1.86380
   A18        1.85925   0.00015   0.00000  -0.00023  -0.00022   1.85903
   A19        2.14192   0.00086   0.00000   0.00217   0.00230   2.14422
   A20        2.00617  -0.00067   0.00000  -0.00164  -0.00154   2.00464
   A21        2.13496  -0.00019   0.00000  -0.00058  -0.00081   2.13415
   A22        1.75189   0.00038   0.00000   0.00181   0.00121   1.75310
   A23        1.91117   0.00052   0.00000   0.00348   0.00332   1.91449
   A24        1.93884  -0.00004   0.00000  -0.00033  -0.00033   1.93851
   A25        1.92277   0.00005   0.00000   0.00039   0.00039   1.92316
   A26        1.94081  -0.00004   0.00000  -0.00029  -0.00029   1.94052
   A27        1.88754   0.00000   0.00000   0.00005   0.00005   1.88759
   A28        1.89052   0.00003   0.00000   0.00002   0.00002   1.89054
   A29        1.88149   0.00001   0.00000   0.00018   0.00018   1.88167
   A30        1.96465   0.00040   0.00000   0.00263   0.00265   1.96730
   A31        1.90392  -0.00015   0.00000  -0.00199  -0.00199   1.90193
   A32        1.90901  -0.00015   0.00000   0.00008   0.00007   1.90908
   A33        1.90793  -0.00010   0.00000  -0.00084  -0.00084   1.90709
   A34        1.91653  -0.00008   0.00000   0.00048   0.00047   1.91700
   A35        1.85873   0.00005   0.00000  -0.00055  -0.00055   1.85818
   A36        2.30746   0.00057   0.00000   0.00213   0.00215   2.30961
   A37        2.14633  -0.00058   0.00000  -0.00241  -0.00243   2.14390
   A38        1.82925   0.00001   0.00000   0.00024   0.00024   1.82949
   A39        1.91336  -0.00015   0.00000  -0.00049  -0.00049   1.91286
   A40        2.26100   0.00016   0.00000   0.00073   0.00073   2.26173
   A41        2.10850  -0.00001   0.00000  -0.00027  -0.00027   2.10823
   A42        1.90103  -0.00032   0.00000  -0.00085  -0.00085   1.90018
   A43        2.18871   0.00010   0.00000   0.00001   0.00001   2.18872
   A44        2.19325   0.00022   0.00000   0.00076   0.00076   2.19401
   A45        1.91324   0.00005   0.00000   0.00005   0.00005   1.91329
   A46        2.18061   0.00015   0.00000   0.00101   0.00101   2.18162
   A47        2.18905  -0.00020   0.00000  -0.00104  -0.00104   2.18801
   A48        1.86788   0.00040   0.00000   0.00102   0.00101   1.86889
   A49        2.13617   0.00096   0.00000   0.00241   0.00242   2.13859
   A50        2.25865  -0.00137   0.00000  -0.00471  -0.00474   2.25391
   A51        1.94172  -0.00001   0.00000  -0.00005  -0.00005   1.94167
   A52        1.94059   0.00000   0.00000  -0.00002  -0.00003   1.94057
   A53        1.92331   0.00000   0.00000  -0.00002  -0.00002   1.92330
   A54        1.89056   0.00000   0.00000   0.00002   0.00001   1.89058
   A55        1.88077   0.00001   0.00000   0.00005   0.00005   1.88082
   A56        1.88483   0.00000   0.00000   0.00003   0.00003   1.88487
   A57        1.96975   0.00088   0.00000   0.00250   0.00251   1.97227
   A58        1.90488  -0.00016   0.00000  -0.00036  -0.00036   1.90452
   A59        1.90557  -0.00034   0.00000  -0.00082  -0.00082   1.90475
   A60        1.90969  -0.00028   0.00000  -0.00059  -0.00059   1.90910
   A61        1.91382  -0.00027   0.00000  -0.00080  -0.00080   1.91302
   A62        1.85667   0.00013   0.00000  -0.00009  -0.00009   1.85659
   A63        2.31235   0.00069   0.00000   0.00129   0.00131   2.31365
   A64        2.14403  -0.00088   0.00000  -0.00312  -0.00313   2.14090
   A65        1.82680   0.00019   0.00000   0.00183   0.00182   1.82863
   A66        1.91704  -0.00181   0.00000  -0.00767  -0.00768   1.90936
   A67        2.24864   0.00121   0.00000   0.00567   0.00567   2.25432
   A68        2.11741   0.00061   0.00000   0.00205   0.00205   2.11946
   A69        1.90039   0.00058   0.00000   0.00285   0.00284   1.90323
   A70        2.18970  -0.00003   0.00000   0.00016   0.00016   2.18986
   A71        2.19293  -0.00055   0.00000  -0.00296  -0.00296   2.18997
   A72        1.91505  -0.00176   0.00000  -0.00815  -0.00814   1.90691
   A73        2.18665   0.00116   0.00000   0.00577   0.00576   2.19242
   A74        2.18120   0.00060   0.00000   0.00242   0.00242   2.18362
   A75        1.86549   0.00280   0.00000   0.01114   0.01115   1.87665
   A76        2.14991   0.00186   0.00000   0.00680   0.00682   2.15673
   A77        2.26475  -0.00466   0.00000  -0.01762  -0.01765   2.24710
   A78        1.77731   0.00094   0.00000   0.01129   0.01077   1.78808
   A79        2.01473  -0.00154   0.00000  -0.02126  -0.02140   1.99332
   A80        2.07739  -0.00018   0.00000  -0.01649  -0.01648   2.06091
   A81        1.95555  -0.00060   0.00000   0.00139   0.00078   1.95633
   A82        2.13155   0.00124   0.00000   0.00552   0.00549   2.13704
   A83        2.10794  -0.00072   0.00000  -0.00318  -0.00317   2.10477
   A84        2.04357  -0.00052   0.00000  -0.00239  -0.00238   2.04118
   A85        2.38920  -0.00098   0.00000  -0.00242  -0.00245   2.38675
   A86        2.15163  -0.00039   0.00000  -0.00158  -0.00160   2.15003
   A87        2.06493   0.00033   0.00000   0.00150   0.00150   2.06643
   A88        2.06524   0.00005   0.00000  -0.00023  -0.00023   2.06501
   A89        1.99695  -0.00018   0.00000   0.00036   0.00036   1.99731
   A90        1.90681  -0.00066   0.00000  -0.00637  -0.00638   1.90043
   A91        1.89911   0.00019   0.00000   0.00068   0.00068   1.89980
   A92        1.80796   0.00069   0.00000   0.00513   0.00512   1.81308
   A93        1.94190  -0.00003   0.00000  -0.00004  -0.00004   1.94187
   A94        1.90800   0.00000   0.00000   0.00017   0.00017   1.90817
   A95        2.11025  -0.00006   0.00000   0.00015   0.00011   2.11037
   A96        2.01920  -0.00024   0.00000  -0.00103  -0.00102   2.01818
   A97        2.15161   0.00030   0.00000   0.00114   0.00115   2.15276
   A98        1.91160   0.00040   0.00000   0.00207   0.00206   1.91366
   A99        2.06290   0.00004   0.00000   0.00102   0.00100   2.06390
   A100       2.15649   0.00007   0.00000   0.00072   0.00070   2.15719
   A101       2.04724  -0.00007   0.00000   0.00021   0.00019   2.04744
   A102       1.89816  -0.00001   0.00000  -0.00006  -0.00006   1.89810
   A103       1.91276  -0.00004   0.00000  -0.00041  -0.00041   1.91235
   A104       1.91283   0.00031   0.00000   0.00201   0.00201   1.91484
   A105       1.89625  -0.00002   0.00000  -0.00040  -0.00040   1.89585
   A106       1.91679  -0.00009   0.00000  -0.00025  -0.00025   1.91654
   A107       1.92674  -0.00014   0.00000  -0.00091  -0.00091   1.92583
   A108       1.90222   0.00007   0.00000   0.00052   0.00052   1.90274
   A109       1.90536  -0.00002   0.00000  -0.00013  -0.00013   1.90522
   A110       1.97736  -0.00006   0.00000  -0.00042  -0.00042   1.97694
   A111       1.87418   0.00000   0.00000   0.00011   0.00011   1.87429
   A112       1.89470  -0.00001   0.00000  -0.00001  -0.00001   1.89469
   A113       1.90725   0.00002   0.00000  -0.00003  -0.00003   1.90722
   A114       1.83634   0.00004   0.00000   0.00039   0.00039   1.83673
   A115       1.93248  -0.00002   0.00000   0.00002   0.00002   1.93251
   A116       1.92302  -0.00002   0.00000   0.00027   0.00027   1.92329
   A117       1.87735  -0.00010   0.00000  -0.00110  -0.00110   1.87625
   A118       1.90410   0.00002   0.00000   0.00007   0.00007   1.90417
   A119       1.98387   0.00008   0.00000   0.00031   0.00031   1.98418
   A120       1.92062   0.00015   0.00000   0.00071   0.00071   1.92133
   A121       1.92183  -0.00002   0.00000  -0.00040  -0.00040   1.92143
   A122       2.04294  -0.00035   0.00000  -0.00158  -0.00158   2.04136
   A123       1.85774  -0.00005   0.00000  -0.00002  -0.00002   1.85772
   A124       1.85111   0.00006   0.00000   0.00000   0.00000   1.85111
   A125       1.85962   0.00023   0.00000   0.00144   0.00144   1.86105
   A126       2.38534  -0.00722   0.00000  -0.02823  -0.02823   2.35711
   A127       2.08717  -0.00066   0.00000  -0.00259  -0.00259   2.08458
   A128       2.07906   0.00133   0.00000   0.00520   0.00520   2.08426
   A129       2.11659  -0.00066   0.00000  -0.00257  -0.00257   2.11402
   A130       2.09829   0.00036   0.00000   0.00235   0.00235   2.10064
   A131       2.09191  -0.00084   0.00000  -0.00485  -0.00485   2.08706
   A132       2.07856   0.00049   0.00000   0.00315   0.00315   2.08171
   A133       1.93092  -0.00001   0.00000  -0.00003  -0.00003   1.93089
   A134       1.93529  -0.00001   0.00000  -0.00007  -0.00007   1.93523
   A135       1.94976  -0.00001   0.00000  -0.00008  -0.00008   1.94969
   A136       1.88019   0.00001   0.00000   0.00003   0.00003   1.88023
   A137       1.88157   0.00002   0.00000   0.00014   0.00014   1.88171
   A138       1.88355   0.00001   0.00000   0.00001   0.00001   1.88356
   A139       1.81836  -0.00231   0.00000  -0.01060  -0.01060   1.80776
   A140       1.73720  -0.00379   0.00000  -0.02555  -0.02552   1.71168
   A141       1.61561  -0.00036   0.00000  -0.00083  -0.00079   1.61482
   A142       1.64602   0.00130   0.00000   0.01255   0.01249   1.65850
   A143       2.72732   0.00611   0.00000   0.03605   0.03600   2.76333
   A144       1.49451  -0.00043   0.00000  -0.00028  -0.00045   1.49406
   A145       1.41125   0.00226   0.00000   0.01312   0.01308   1.42434
   A146       1.50828   0.00076   0.00000   0.00405   0.00440   1.51268
   A147       1.64545   0.00054   0.00000   0.00463   0.00447   1.64992
   A148       1.32001   0.00380   0.00000   0.02323   0.02319   1.34320
   A149       1.58752  -0.00054   0.00000  -0.00883  -0.00846   1.57906
   A150       1.43393   0.00006   0.00000  -0.00148  -0.00152   1.43242
   A151       1.59804  -0.00102   0.00000  -0.01035  -0.01031   1.58772
   A152       3.01377  -0.00075   0.00000  -0.00910  -0.00939   3.00438
   A153       3.22961  -0.00005   0.00000   0.00251   0.00248   3.23210
   A154       3.26163   0.00093   0.00000   0.01172   0.01170   3.27332
   A155       3.13837   0.00250   0.00000   0.08856   0.08837   3.22675
   A156       3.24120   0.00032   0.00000   0.00239   0.00241   3.24361
   A157       3.25459  -0.00036   0.00000  -0.00585  -0.00589   3.24871
    D1        1.06756   0.00011   0.00000   0.00180   0.00181   1.06937
    D2       -3.09405   0.00001   0.00000  -0.00006  -0.00006  -3.09411
    D3       -1.04559  -0.00006   0.00000   0.00012   0.00012  -1.04547
    D4       -1.03998   0.00007   0.00000   0.00116   0.00117  -1.03881
    D5        1.08159  -0.00003   0.00000  -0.00070  -0.00070   1.08089
    D6        3.13006  -0.00010   0.00000  -0.00052  -0.00052   3.12954
    D7       -3.12880   0.00009   0.00000   0.00149   0.00149  -3.12730
    D8       -1.00722  -0.00001   0.00000  -0.00037  -0.00038  -1.00760
    D9        1.04124  -0.00008   0.00000  -0.00019  -0.00019   1.04105
   D10       -1.19450  -0.00039   0.00000  -0.00519  -0.00520  -1.19969
   D11        0.94920  -0.00001   0.00000  -0.00441  -0.00441   0.94479
   D12        3.00397  -0.00020   0.00000  -0.00457  -0.00458   2.99939
   D13        2.96007  -0.00029   0.00000  -0.00382  -0.00382   2.95625
   D14       -1.17941   0.00009   0.00000  -0.00304  -0.00304  -1.18245
   D15        0.87535  -0.00010   0.00000  -0.00320  -0.00321   0.87215
   D16        0.92515  -0.00018   0.00000  -0.00348  -0.00348   0.92167
   D17        3.06885   0.00020   0.00000  -0.00270  -0.00270   3.06616
   D18       -1.15957   0.00001   0.00000  -0.00287  -0.00287  -1.16244
   D19       -0.47464   0.00004   0.00000  -0.00613  -0.00614  -0.48078
   D20        2.68419   0.00046   0.00000  -0.00360  -0.00360   2.68060
   D21       -2.64643  -0.00030   0.00000  -0.00642  -0.00643  -2.65285
   D22        0.51240   0.00012   0.00000  -0.00388  -0.00388   0.50852
   D23        1.63822  -0.00005   0.00000  -0.00565  -0.00565   1.63256
   D24       -1.48614   0.00038   0.00000  -0.00311  -0.00311  -1.48925
   D25       -3.07040   0.00130   0.00000   0.01847   0.01863  -3.05177
   D26        0.05270   0.00084   0.00000   0.01575   0.01590   0.06860
   D27        3.13850  -0.00014   0.00000   0.02481   0.02498  -3.11971
   D28        0.01406   0.00027   0.00000   0.02730   0.02748   0.04154
   D29       -0.21122   0.00016   0.00000  -0.00132  -0.00129  -0.21251
   D30       -0.17491   0.00096   0.00000   0.01580   0.01583  -0.15907
   D31        2.02772  -0.00007   0.00000   0.00177   0.00191   2.02963
   D32       -1.03784   0.00002   0.00000   0.00122   0.00123  -1.03661
   D33        1.08313   0.00006   0.00000   0.00051   0.00051   1.08365
   D34        3.10981  -0.00005   0.00000  -0.00123  -0.00122   3.10858
   D35       -3.12907   0.00002   0.00000   0.00112   0.00112  -3.12795
   D36       -1.00809   0.00005   0.00000   0.00040   0.00040  -1.00769
   D37        1.01858  -0.00006   0.00000  -0.00133  -0.00134   1.01724
   D38        1.06918   0.00000   0.00000   0.00083   0.00083   1.07000
   D39       -3.09303   0.00003   0.00000   0.00012   0.00011  -3.09292
   D40       -1.06636  -0.00007   0.00000  -0.00162  -0.00163  -1.06799
   D41       -0.11187  -0.00002   0.00000  -0.00613  -0.00613  -0.11800
   D42        3.00846  -0.00004   0.00000  -0.00945  -0.00945   2.99900
   D43       -2.23057  -0.00002   0.00000  -0.00476  -0.00476  -2.23533
   D44        0.88976  -0.00005   0.00000  -0.00809  -0.00809   0.88167
   D45        2.01942   0.00002   0.00000  -0.00388  -0.00388   2.01554
   D46       -1.14344  -0.00001   0.00000  -0.00721  -0.00721  -1.15064
   D47        3.11757   0.00006   0.00000  -0.00470  -0.00471   3.11286
   D48        0.00368  -0.00002   0.00000  -0.00312  -0.00312   0.00056
   D49       -0.00557   0.00009   0.00000  -0.00179  -0.00179  -0.00736
   D50       -3.11946   0.00001   0.00000  -0.00021  -0.00020  -3.11966
   D51       -3.11831  -0.00001   0.00000   0.00660   0.00659  -3.11172
   D52        0.00284   0.00001   0.00000   0.00261   0.00261   0.00545
   D53        0.00699  -0.00002   0.00000   0.00408   0.00408   0.01107
   D54        3.12814   0.00000   0.00000   0.00009   0.00010   3.12824
   D55        0.00214  -0.00014   0.00000  -0.00118  -0.00118   0.00096
   D56       -2.94194   0.00010   0.00000   0.00555   0.00557  -2.93637
   D57        3.11886  -0.00006   0.00000  -0.00258  -0.00259   3.11627
   D58        0.17478   0.00018   0.00000   0.00415   0.00416   0.17895
   D59       -0.00598  -0.00007   0.00000  -0.00503  -0.00503  -0.01101
   D60        3.11116   0.00004   0.00000  -0.00404  -0.00404   3.10713
   D61       -3.12706  -0.00009   0.00000  -0.00102  -0.00102  -3.12808
   D62       -0.00992   0.00002   0.00000  -0.00003  -0.00003  -0.00995
   D63        0.00238   0.00012   0.00000   0.00379   0.00380   0.00617
   D64        2.92783   0.00024   0.00000  -0.00240  -0.00238   2.92544
   D65       -3.11462   0.00001   0.00000   0.00276   0.00276  -3.11186
   D66       -0.18917   0.00013   0.00000  -0.00343  -0.00342  -0.19259
   D67       -1.96235  -0.00051   0.00000  -0.01562  -0.01578  -1.97812
   D68        1.16332  -0.00018   0.00000  -0.01788  -0.01776   1.14557
   D69        2.81745   0.00009   0.00000  -0.01483  -0.01483   2.80262
   D70       -0.43714   0.00045   0.00000  -0.00898  -0.00894  -0.44608
   D71        1.42456  -0.00052   0.00000  -0.00825  -0.00841   1.41615
   D72       -1.73296  -0.00019   0.00000  -0.01051  -0.01039  -1.74335
   D73       -0.07883   0.00008   0.00000  -0.00746  -0.00746  -0.08629
   D74        2.94977   0.00044   0.00000  -0.00161  -0.00158   2.94819
   D75       -1.06138   0.00004   0.00000   0.00010   0.00011  -1.06127
   D76        3.09452  -0.00008   0.00000  -0.00057  -0.00057   3.09395
   D77        1.07169   0.00004   0.00000   0.00018   0.00019   1.07188
   D78        1.04751   0.00004   0.00000   0.00007   0.00007   1.04758
   D79       -1.07978  -0.00008   0.00000  -0.00060  -0.00061  -1.08038
   D80       -3.10260   0.00004   0.00000   0.00016   0.00015  -3.10245
   D81        3.13684   0.00004   0.00000   0.00009   0.00009   3.13693
   D82        1.00955  -0.00008   0.00000  -0.00059  -0.00059   1.00896
   D83       -1.01328   0.00004   0.00000   0.00017   0.00017  -1.01311
   D84        0.10158  -0.00012   0.00000  -0.00033  -0.00033   0.10125
   D85       -3.03613  -0.00020   0.00000  -0.00231  -0.00232  -3.03845
   D86        2.22616   0.00007   0.00000   0.00048   0.00048   2.22664
   D87       -0.91156  -0.00001   0.00000  -0.00150  -0.00150  -0.91306
   D88       -2.02685  -0.00009   0.00000  -0.00042  -0.00042  -2.02727
   D89        1.11862  -0.00017   0.00000  -0.00240  -0.00240   1.11622
   D90       -3.13648  -0.00031   0.00000  -0.00375  -0.00374  -3.14022
   D91       -0.00978  -0.00006   0.00000   0.00021   0.00023  -0.00955
   D92        0.00175  -0.00025   0.00000  -0.00204  -0.00202  -0.00028
   D93        3.12845   0.00000   0.00000   0.00192   0.00195   3.13040
   D94        3.13545   0.00024   0.00000   0.00332   0.00333   3.13878
   D95        0.01299   0.00007   0.00000   0.00071   0.00072   0.01371
   D96       -0.00319   0.00018   0.00000   0.00181   0.00182  -0.00137
   D97       -3.12564   0.00001   0.00000  -0.00079  -0.00080  -3.12644
   D98        0.00035   0.00022   0.00000   0.00152   0.00151   0.00186
   D99        3.06570   0.00009   0.00000   0.00473   0.00479   3.07049
   D100      -3.12767  -0.00001   0.00000  -0.00213  -0.00215  -3.12982
   D101      -0.06232  -0.00014   0.00000   0.00107   0.00113  -0.06118
   D102       0.00357  -0.00005   0.00000  -0.00097  -0.00098   0.00260
   D103      -3.11350  -0.00019   0.00000  -0.00285  -0.00284  -3.11634
   D104       3.12599   0.00013   0.00000   0.00169   0.00168   3.12767
   D105       0.00891  -0.00001   0.00000  -0.00019  -0.00018   0.00873
   D106      -0.00240  -0.00010   0.00000  -0.00032  -0.00031  -0.00271
   D107      -3.06097  -0.00038   0.00000  -0.00541  -0.00538  -3.06635
   D108       3.11477   0.00005   0.00000   0.00160   0.00160   3.11637
   D109       0.05620  -0.00023   0.00000  -0.00348  -0.00346   0.05274
   D110       0.32156   0.00026   0.00000  -0.00178  -0.00180   0.31976
   D111      -2.78101   0.00001   0.00000   0.00713   0.00720  -2.77381
   D112       1.91939  -0.00006   0.00000  -0.00197  -0.00198   1.91741
   D113      -2.91964  -0.00006   0.00000  -0.00417  -0.00420  -2.92384
   D114      -1.31112  -0.00138   0.00000  -0.01624  -0.01620  -1.32732
   D115      -2.91498   0.00055   0.00000   0.00394   0.00390  -2.91108
   D116       0.26564   0.00029   0.00000   0.01285   0.01290   0.27853
   D117      -1.31716   0.00022   0.00000   0.00375   0.00372  -1.31344
   D118       0.12701   0.00022   0.00000   0.00155   0.00150   0.12850
   D119       1.73553  -0.00109   0.00000  -0.01053  -0.01050   1.72502
   D120       0.17708  -0.00168   0.00000  -0.04899  -0.04908   0.12800
   D121      -2.09944  -0.00116   0.00000  -0.02216  -0.02209  -2.12152
   D122       0.02878  -0.00060   0.00000  -0.00937  -0.00941   0.01937
   D123       3.13201  -0.00035   0.00000  -0.01807  -0.01819   3.11382
   D124      -1.60016   0.00000   0.00000  -0.00717  -0.00713  -1.60729
   D125      -3.00987  -0.00036   0.00000  -0.00710  -0.00713  -3.01699
   D126       1.67868   0.00051   0.00000   0.00108   0.00125   1.67993
   D127      -2.09306  -0.00036   0.00000   0.00908   0.00903  -2.08403
   D128       1.01017  -0.00011   0.00000   0.00038   0.00025   1.01042
   D129       2.56118   0.00024   0.00000   0.01129   0.01131   2.57249
   D130       1.15148  -0.00012   0.00000   0.01136   0.01131   1.16279
   D131      -0.44316   0.00075   0.00000   0.01954   0.01969  -0.42347
   D132       0.87019  -0.00012   0.00000   0.00967   0.00970   0.87989
   D133      -2.28889  -0.00014   0.00000   0.00572   0.00574  -2.28315
   D134       0.10268  -0.00001   0.00000   0.00501   0.00502   0.10770
   D135      -3.09654  -0.00002   0.00000  -0.00135  -0.00135  -3.09789
   D136      -3.02204   0.00000   0.00000   0.00884   0.00886  -3.01318
   D137       0.06192   0.00000   0.00000   0.00248   0.00249   0.06442
   D138      -1.12001  -0.00001   0.00000   0.00156   0.00155  -1.11846
   D139       0.92217   0.00002   0.00000   0.00191   0.00190   0.92407
   D140       3.05181  -0.00002   0.00000   0.00149   0.00148   3.05329
   D141       2.00495  -0.00001   0.00000  -0.00213  -0.00212   2.00282
   D142      -2.23606   0.00002   0.00000  -0.00178  -0.00178  -2.23783
   D143      -0.10641  -0.00001   0.00000  -0.00220  -0.00220  -0.10861
   D144       3.05640   0.00010   0.00000  -0.01204  -0.01203   3.04437
   D145       1.24058   0.00240   0.00000  -0.00145  -0.00144   1.23914
   D146      -1.48555  -0.00371   0.00000  -0.03751  -0.03748  -1.52302
   D147      -0.17934   0.00006   0.00000  -0.01483  -0.01481  -0.19415
   D148      -1.57824  -0.00010   0.00000  -0.00480  -0.00479  -1.58303
   D149       0.43911   0.00021   0.00000  -0.00243  -0.00243   0.43668
   D150       2.52107  -0.00007   0.00000  -0.00555  -0.00555   2.51553
   D151       1.62099  -0.00010   0.00000   0.00151   0.00152   1.62251
   D152      -2.64485   0.00021   0.00000   0.00388   0.00388  -2.64097
   D153      -0.56288  -0.00007   0.00000   0.00076   0.00076  -0.56212
   D154       0.70922  -0.00023   0.00000  -0.00684  -0.00684   0.70238
   D155      -2.50021  -0.00012   0.00000  -0.00275  -0.00275  -2.50296
   D156      -1.36482   0.00022   0.00000  -0.00261  -0.00261  -1.36742
   D157       1.70894   0.00034   0.00000   0.00149   0.00149   1.71042
   D158       2.87036  -0.00015   0.00000  -0.00568  -0.00568   2.86468
   D159      -0.33907  -0.00004   0.00000  -0.00158  -0.00158  -0.34066
   D160       0.86282   0.00011   0.00000   0.00008   0.00008   0.86291
   D161      -2.20563   0.00001   0.00000  -0.00424  -0.00425  -2.20988
   D162       0.00360  -0.00009   0.00000  -0.00158  -0.00157   0.00202
   D163      -2.93797  -0.00032   0.00000  -0.01324  -0.01324  -2.95121
   D164       3.07556   0.00001   0.00000   0.00258   0.00258   3.07815
   D165       0.13400  -0.00022   0.00000  -0.00908  -0.00908   0.12491
   D166      -2.63968   0.00079   0.00000   0.01067   0.01086  -2.62882
   D167       0.55936  -0.00004   0.00000   0.01027   0.01010   0.56947
   D168      -1.12468   0.00005   0.00000   0.00892   0.00893  -1.11575
   D169       2.14044  -0.00024   0.00000   0.00437   0.00438   2.14483
   D170      -2.91939   0.00015   0.00000   0.00563   0.00563  -2.91377
   D171      -0.84874   0.00009   0.00000   0.00487   0.00487  -0.84387
   D172       1.26817   0.00008   0.00000   0.00476   0.00476   1.27293
   D173       0.42057  -0.00008   0.00000  -0.00602  -0.00602   0.41454
   D174       2.49122  -0.00014   0.00000  -0.00678  -0.00678   2.48444
   D175      -1.67506  -0.00015   0.00000  -0.00689  -0.00689  -1.68195
   D176       1.08444  -0.00004   0.00000  -0.00009  -0.00009   1.08436
   D177       3.12697  -0.00002   0.00000   0.00007   0.00007   3.12704
   D178      -1.02966   0.00002   0.00000   0.00049   0.00049  -1.02917
   D179      -0.91326  -0.00001   0.00000   0.00005   0.00005  -0.91321
   D180       1.12927   0.00000   0.00000   0.00020   0.00020   1.12947
   D181      -3.02736   0.00004   0.00000   0.00063   0.00063  -3.02674
   D182      -3.02321  -0.00001   0.00000   0.00053   0.00053  -3.02268
   D183      -0.98068   0.00000   0.00000   0.00069   0.00069  -0.97999
   D184       1.14587   0.00004   0.00000   0.00111   0.00111   1.14698
   D185      -3.05911  -0.00001   0.00000  -0.00005  -0.00005  -3.05916
   D186      -0.97404  -0.00001   0.00000  -0.00007  -0.00007  -0.97411
   D187       1.12776  -0.00001   0.00000  -0.00015  -0.00015   1.12761
   D188      -1.05141   0.00004   0.00000   0.00062   0.00062  -1.05079
   D189       1.03366   0.00004   0.00000   0.00059   0.00059   1.03425
   D190       3.13546   0.00003   0.00000   0.00051   0.00051   3.13597
   D191       1.04347  -0.00003   0.00000  -0.00053  -0.00053   1.04294
   D192       3.12854  -0.00003   0.00000  -0.00055  -0.00055   3.12799
   D193      -1.05284  -0.00003   0.00000  -0.00064  -0.00064  -1.05348
   D194      -2.63874   0.00008   0.00000   0.00470   0.00470  -2.63404
   D195       0.53117   0.00006   0.00000   0.00315   0.00315   0.53432
   D196       1.49430   0.00007   0.00000   0.00484   0.00484   1.49914
   D197      -1.61897   0.00004   0.00000   0.00329   0.00329  -1.61568
   D198      -0.48015   0.00000   0.00000   0.00423   0.00423  -0.47592
   D199       2.68976  -0.00002   0.00000   0.00269   0.00269   2.69244
   D200      -3.03268  -0.00036   0.00000  -0.00933  -0.00933  -3.04201
   D201       0.07997  -0.00030   0.00000  -0.00762  -0.00762   0.07234
   D202       3.13524  -0.00044   0.00000  -0.01178  -0.01182   3.12342
   D203      -1.33324  -0.00277   0.00000  -0.02275  -0.02269  -1.35593
   D204       1.39626   0.00337   0.00000   0.01418   0.01419   1.41045
   D205       0.07591  -0.00040   0.00000  -0.00874  -0.00877   0.06714
   D206       0.01725  -0.00001   0.00000  -0.00016  -0.00016   0.01709
   D207       2.97557   0.00012   0.00000   0.00422   0.00422   2.97980
   D208      -3.09553  -0.00004   0.00000  -0.00174  -0.00174  -3.09726
   D209      -0.13721   0.00009   0.00000   0.00265   0.00265  -0.13456
         Item               Value     Threshold  Converged?
 Maximum Force            0.015390     0.000450     NO 
 RMS     Force            0.001311     0.000300     NO 
 Maximum Displacement     0.572836     0.001800     NO 
 RMS     Displacement     0.094460     0.001200     NO 
 Predicted change in Energy=-3.020772D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.663560    1.108568    1.058182
      2          6           0       -6.129485    0.047765    0.038503
      3          6           0       -5.169167   -1.155003   -0.065647
      4          6           0       -3.823100   -0.807634   -0.697618
      5          8           0       -3.677551    0.135827   -1.525447
      6          8           0       -2.798903   -1.601961   -0.323113
      7          6           0       -2.610532    4.964560   -1.294148
      8          6           0       -1.333343    5.048478   -2.156624
      9          6           0       -0.442392    3.845206   -1.995088
     10          6           0       -0.493339    2.753789   -1.142095
     11          7           0        0.688229    3.619757   -2.800704
     12          6           0        1.264418    2.427489   -2.434292
     13          7           0        0.570441    1.883587   -1.426923
     14          6           0        4.446363    3.319823    2.692195
     15          6           0        4.796947    1.820614    2.791906
     16          6           0        3.876309    0.945892    1.982580
     17          6           0        2.851395    1.232335    1.094131
     18          7           0        3.934490   -0.458762    2.022160
     19          6           0        2.972816   -0.971238    1.184779
     20          7           0        2.306373    0.035225    0.610644
     21          1           0       -4.689792    1.522992    0.766431
     22          1           0       -5.575116    0.677393    2.066769
     23          1           0       -6.377978    1.939754    1.114575
     24          1           0       -7.126379   -0.319680    0.320680
     25          1           0       -6.219230    0.511335   -0.951414
     26          1           0       -4.986176   -1.607834    0.917215
     27          1           0       -5.621738   -1.939226   -0.692201
     28          1           0       -3.203646    4.079824   -1.553337
     29          1           0       -3.233425    5.851758   -1.453540
     30          1           0       -2.365038    4.914355   -0.226035
     31          1           0       -1.621573    5.147584   -3.214068
     32          1           0       -0.777213    5.962447   -1.897854
     33          1           0       -1.210555    2.515054   -0.375557
     34          1           0        1.009242    4.227265   -3.543965
     35          1           0        2.129354    1.988753   -2.904239
     36          1           0        4.519470    3.677275    1.657670
     37          1           0        3.429072    3.513793    3.052874
     38          1           0        5.139541    3.911586    3.300040
     39          1           0        4.760393    1.511286    3.847407
     40          1           0        5.835543    1.670168    2.460285
     41          1           0        2.469587    2.189529    0.782190
     42          1           0        4.571770   -1.004452    2.588261
     43          1           0        2.769130   -2.017751    1.029442
     44          8           0       -0.867587   -0.803032   -1.545149
     45          1           0       -1.328417   -0.176124   -2.145819
     46          1           0       -1.798203   -1.237631   -0.846578
     47          6           0        2.816624   -1.740886   -2.437914
     48          8           0        2.128835   -0.702458   -2.193709
     49          7           0        2.270526   -2.992061   -2.462713
     50          6           0        0.833936   -3.241359   -2.342262
     51          6           0        0.344506   -3.451066   -0.903164
     52          8           0        0.800018   -2.741363    0.053985
     53          7           0       -0.638056   -4.368213   -0.746809
     54          1           0        0.288686   -2.348889   -2.678694
     55          1           0        0.567345   -4.091359   -2.980491
     56          1           0        2.883382   -3.782171   -2.626178
     57          1           0       -0.980601   -4.849987   -1.570844
     58          6           0       -1.397573   -4.545968    0.506266
     59          1           0       -1.955422   -5.484932    0.449109
     60          1           0       -0.703397   -4.602561    1.350941
     61          1           0       -2.092544   -3.708370    0.639493
     62          6           0        4.298003   -1.631089   -2.745365
     63          1           0        4.428627   -1.070755   -3.678537
     64          1           0        4.788786   -1.060993   -1.949971
     65          1           0        4.791105   -2.602879   -2.850533
     66          6           0       -1.836416   -0.160485    4.512195
     67          1           0       -2.050754   -1.240197    4.554321
     68          1           0       -2.660891    0.318846    5.056436
     69          6           0       -1.883185    0.350120    3.053528
     70          1           0       -2.891349    0.209438    2.636148
     71          1           0       -1.683305    1.427270    3.025165
     72          8           0       -0.498883    0.377597    1.067519
     73          6           0       -0.922931   -0.297822    2.063642
     74          7           0       -0.558915   -1.590005    2.238910
     75          1           0       -0.931768   -2.125516    3.010650
     76          1           0       -0.030466   -2.071686    1.502911
     77          6           0       -0.507168    0.147735    5.234960
     78          1           0       -0.328171    1.230305    5.270557
     79          1           0       -0.528961   -0.221337    6.267619
     80          1           0        0.348289   -0.317685    4.727827
     81         29           0        0.683069   -0.048225   -0.640059
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0942176      0.0771548      0.0700574
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5084.6522358131 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33532 LenP2D=  121208.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.47D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999145   -0.040784   -0.000690   -0.006675 Ang=  -4.74 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1933.48455123     A.U. after   22 cycles
            NFock= 22  Conv=0.28D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33532 LenP2D=  121208.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000054463    0.000054419    0.000063443
      3        6          -0.000194080    0.000267401   -0.000119382
      4        6           0.000731036   -0.000387983   -0.000373050
      5        8          -0.000388653    0.000220246    0.000052037
      6        8          -0.003899619   -0.001547839    0.000787033
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000070858    0.000082114   -0.000101074
      9        6           0.000040542   -0.000194295    0.000353759
     10        6          -0.000169613    0.000132796   -0.000496456
     11        7           0.000457344   -0.000237029   -0.000603844
     12        6          -0.000414856    0.000419730    0.000725472
     13        7           0.000520058   -0.000713381   -0.001285037
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000037031    0.000155222    0.000178754
     16        6          -0.000044589    0.000284536    0.000227475
     17        6          -0.000562761    0.001552131    0.000142461
     18        7          -0.000450597   -0.000392226    0.000090930
     19        6          -0.000063291   -0.000115324   -0.000118118
     20        7           0.005433425   -0.005988140   -0.005863140
     21        1           0.000004887    0.000033583    0.000062369
     22        1          -0.000066401   -0.000057568   -0.000089029
     23        1          -0.000000222   -0.000052563   -0.000003997
     24        1          -0.000001641   -0.000019261   -0.000017938
     25        1           0.000044713   -0.000015113   -0.000028972
     26        1          -0.000037481   -0.000012333   -0.000053368
     27        1           0.000038597    0.000000241   -0.000033682
     28        1           0.000013287    0.000059230    0.000090257
     29        1          -0.000052997   -0.000034905   -0.000020633
     30        1           0.000035332    0.000005505    0.000009450
     31        1          -0.000091061    0.000021331   -0.000066054
     32        1          -0.000037013   -0.000039451    0.000030947
     33        1           0.000127287    0.000044868    0.000027216
     34        1           0.000102709   -0.000039106    0.000034982
     35        1           0.000002821   -0.000031408   -0.000059479
     36        1           0.000038166    0.000024864   -0.000010172
     37        1          -0.000010904   -0.000044649    0.000004523
     38        1           0.000006373    0.000025522   -0.000000375
     39        1           0.000014376   -0.000023070   -0.000004122
     40        1          -0.000032007    0.000052785   -0.000016847
     41        1           0.000147232    0.000296892    0.000049852
     42        1          -0.000071139   -0.000086174    0.000110863
     43        1           0.000068487   -0.000294237    0.000037169
     44        8          -0.006290602   -0.006405505   -0.001246840
     45        1          -0.000158686   -0.000175724    0.000440812
     46        1           0.006287711    0.003741825    0.000601427
     47        6           0.000018305   -0.002164877   -0.000050886
     48        8          -0.000771997    0.002148626   -0.001490226
     49        7           0.000359107    0.000613229    0.000262313
     50        6           0.000510773   -0.000737291    0.000296601
     51        6          -0.000123525    0.000626302   -0.000376851
     52        8          -0.000473151    0.002910151   -0.001640410
     53        7           0.000105876   -0.000478437    0.000152965
     54        1           0.000049868   -0.000400824   -0.000358137
     55        1           0.000159159   -0.000185491    0.000075560
     56        1          -0.000029735   -0.000093245   -0.000038106
     57        1          -0.000012595   -0.000043572   -0.000014409
     58        6          -0.000027232   -0.000129368   -0.000650355
     59        1           0.000057795   -0.000158319    0.000041499
     60        1           0.000119794   -0.000111999    0.000091891
     61        1           0.000026196   -0.000156700    0.000167824
     62        6          -0.000394700    0.000233330    0.000120139
     63        1           0.000084586    0.000025196    0.000027389
     64        1          -0.000060046   -0.000000566   -0.000016140
     65        1          -0.000072991    0.000005054    0.000018725
     66        6           0.000031415   -0.000090526   -0.000080576
     67        1          -0.000074860    0.000035472    0.000064087
     68        1           0.000003635   -0.000021562    0.000067419
     69        6          -0.000171957   -0.000270859   -0.000222500
     70        1           0.000074524    0.000027593   -0.000008699
     71        1          -0.000001976    0.000013904   -0.000132855
     72        8           0.001286699   -0.002199463   -0.001275068
     73        6          -0.000514853    0.003183983    0.001901670
     74        7           0.002089765   -0.002669577    0.001962308
     75        1           0.000118701   -0.000431549    0.000130345
     76        1          -0.001018435    0.001526189   -0.000017067
     77        6           0.000026133   -0.000016350   -0.000002312
     78        1          -0.000000494   -0.000023502   -0.000054828
     79        1          -0.000003930    0.000003418    0.000012140
     80        1           0.000000373    0.000014959   -0.000030475
     81       29          -0.002291890    0.008384523    0.007595484
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008384523 RMS     0.001383355

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011791176 RMS     0.001065894
 Search for a local minimum.
 Step number   2 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -3.32D-03 DEPred=-3.02D-03 R= 1.10D+00
 TightC=F SS=  1.41D+00  RLast= 2.44D-01 DXNew= 5.0454D-01 7.3182D-01
 Trust test= 1.10D+00 RLast= 2.44D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00251   0.00266   0.00455   0.00468   0.00548
     Eigenvalues ---    0.00549   0.00686   0.00690   0.00715   0.00721
     Eigenvalues ---    0.00896   0.01023   0.01100   0.01174   0.01292
     Eigenvalues ---    0.01304   0.01370   0.01377   0.01411   0.01558
     Eigenvalues ---    0.01578   0.01596   0.01615   0.01762   0.01822
     Eigenvalues ---    0.01833   0.01941   0.01944   0.02060   0.02125
     Eigenvalues ---    0.02145   0.02203   0.02238   0.02282   0.02288
     Eigenvalues ---    0.02290   0.02338   0.02377   0.02394   0.02993
     Eigenvalues ---    0.03157   0.03216   0.03258   0.03336   0.03414
     Eigenvalues ---    0.03515   0.03550   0.03640   0.03976   0.04185
     Eigenvalues ---    0.04347   0.04699   0.04757   0.05007   0.05112
     Eigenvalues ---    0.05187   0.05290   0.05358   0.05384   0.05393
     Eigenvalues ---    0.05404   0.05421   0.05445   0.05478   0.05480
     Eigenvalues ---    0.05524   0.05529   0.06416   0.06542   0.06904
     Eigenvalues ---    0.07429   0.07492   0.07602   0.07640   0.07861
     Eigenvalues ---    0.08314   0.08397   0.08492   0.09174   0.09366
     Eigenvalues ---    0.09396   0.09452   0.09550   0.10025   0.10087
     Eigenvalues ---    0.10201   0.10628   0.11653   0.12204   0.12294
     Eigenvalues ---    0.12346   0.12700   0.12861   0.12894   0.13105
     Eigenvalues ---    0.13254   0.13691   0.13858   0.14526   0.15830
     Eigenvalues ---    0.15981   0.15989   0.15991   0.15991   0.15995
     Eigenvalues ---    0.15997   0.15997   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16138   0.16855   0.18094   0.19703
     Eigenvalues ---    0.20211   0.21449   0.21880   0.21946   0.22013
     Eigenvalues ---    0.22044   0.22105   0.22267   0.22357   0.22457
     Eigenvalues ---    0.22738   0.22787   0.23471   0.23527   0.24368
     Eigenvalues ---    0.24664   0.24868   0.24919   0.24932   0.24964
     Eigenvalues ---    0.24974   0.24997   0.24997   0.27965   0.28016
     Eigenvalues ---    0.28101   0.28154   0.28185   0.28229   0.28259
     Eigenvalues ---    0.29504   0.30032   0.30703   0.31662   0.31697
     Eigenvalues ---    0.33505   0.33556   0.33607   0.33618   0.33629
     Eigenvalues ---    0.33631   0.33635   0.33656   0.33687   0.33749
     Eigenvalues ---    0.33898   0.33904   0.33922   0.33930   0.33951
     Eigenvalues ---    0.33956   0.34008   0.34018   0.34029   0.34035
     Eigenvalues ---    0.34041   0.34061   0.34096   0.34107   0.34154
     Eigenvalues ---    0.34161   0.34171   0.34181   0.34267   0.34269
     Eigenvalues ---    0.34275   0.34392   0.34846   0.35026   0.36271
     Eigenvalues ---    0.36274   0.36357   0.36380   0.36982   0.39377
     Eigenvalues ---    0.39607   0.42404   0.42622   0.43536   0.45292
     Eigenvalues ---    0.45426   0.45439   0.45557   0.45606   0.45619
     Eigenvalues ---    0.45862   0.49027   0.49327   0.49486   0.49566
     Eigenvalues ---    0.53620   0.54022   0.54756   0.55045   0.55461
     Eigenvalues ---    0.71549   0.74017   0.74772   0.755551000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.65345957D-03 EMin= 2.29993631D-03
 Quartic linear search produced a step of  0.17137.
 Iteration  1 RMS(Cart)=  0.13524620 RMS(Int)=  0.00442406
 Iteration  2 RMS(Cart)=  0.01399397 RMS(Int)=  0.00011178
 Iteration  3 RMS(Cart)=  0.00011293 RMS(Int)=  0.00010900
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00010900
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00004   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296  -0.00031   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00011   0.00000   0.00000   0.00000   1.76856
    X7        4.76000  -0.00016   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00030   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902  -0.00010   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00022   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248  -0.00005   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00003   0.00000   0.00000   0.00000   4.71564
    R1        2.91663  -0.00022  -0.00001  -0.00105  -0.00111   2.91553
    R2        2.07448  -0.00003   0.00000  -0.00011  -0.00008   2.07439
    R3        2.07954  -0.00010  -0.00001  -0.00036  -0.00032   2.07922
    R4        2.07392   0.00004  -0.00003  -0.00003  -0.00011   2.07381
    R5        2.91515  -0.00021  -0.00002  -0.00094  -0.00091   2.91424
    R6        2.07736  -0.00001  -0.00003  -0.00020  -0.00024   2.07712
    R7        2.07258   0.00004  -0.00001   0.00009   0.00008   2.07266
    R8        2.88575  -0.00022  -0.00012  -0.00116  -0.00125   2.88450
    R9        2.07402  -0.00005   0.00000  -0.00018  -0.00018   2.07384
   R10        2.08076   0.00003  -0.00002   0.00003   0.00002   2.08077
   R11        2.38780   0.00001  -0.00015   0.00001  -0.00023   2.38756
   R12        2.54951   0.00020   0.00029   0.00198   0.00236   2.55187
   R13        4.62910   0.00003  -0.00197   0.00610   0.00402   4.63312
   R14        2.24245  -0.00354  -0.00237  -0.02905  -0.03127   2.21119
   R15        2.91663   0.00023   0.00000   0.00081   0.00090   2.91753
   R16        2.07158   0.00004   0.00001   0.00020   0.00016   2.07174
   R17        2.07054   0.00000   0.00002   0.00010   0.00013   2.07067
   R18        2.07324   0.00000   0.00001   0.00007   0.00008   2.07332
   R19        2.84575   0.00013   0.00021   0.00177   0.00198   2.84773
   R20        2.07963   0.00004   0.00002   0.00024   0.00026   2.07989
   R21        2.08006   0.00006   0.00001   0.00026   0.00028   2.08033
   R22        2.61943   0.00009   0.00025   0.00180   0.00198   2.62140
   R23        2.65784  -0.00005  -0.00004  -0.00040  -0.00041   2.65743
   R24        2.65236   0.00018  -0.00019  -0.00021  -0.00043   2.65193
   R25        2.03440   0.00011  -0.00006   0.00005  -0.00001   2.03439
   R26        2.59640   0.00057   0.00036   0.00286   0.00327   2.59967
   R27        1.91278  -0.00004   0.00000  -0.00009  -0.00009   1.91269
   R28        2.52985  -0.00020  -0.00029  -0.00185  -0.00214   2.52771
   R29        2.03657   0.00001   0.00000   0.00001   0.00001   2.03658
   R30        3.94756   0.00132  -0.00269   0.00105  -0.00168   3.94588
   R31        2.91562  -0.00009  -0.00007  -0.00085  -0.00093   2.91469
   R32        2.07299   0.00000   0.00000   0.00000   0.00000   2.07299
   R33        2.07233   0.00000   0.00001   0.00004   0.00013   2.07246
   R34        2.07022  -0.00002   0.00000  -0.00009  -0.00017   2.07006
   R35        2.84573   0.00006   0.00005   0.00066   0.00080   2.84653
   R36        2.07964  -0.00001   0.00001   0.00003   0.00004   2.07968
   R37        2.07980   0.00004   0.00000   0.00016   0.00017   2.07997
   R38        2.61973   0.00058  -0.00002   0.00156   0.00164   2.62138
   R39        2.65774  -0.00095   0.00037  -0.00068  -0.00035   2.65739
   R40        2.64823  -0.00067  -0.00052  -0.00400  -0.00442   2.64381
   R41        2.03469  -0.00023  -0.00008  -0.00111  -0.00119   2.03350
   R42        2.59702   0.00008  -0.00033  -0.00158  -0.00196   2.59506
   R43        1.91262   0.00007   0.00000   0.00015   0.00014   1.91276
   R44        2.52598   0.00022  -0.00032  -0.00119  -0.00151   2.52447
   R45        2.03600  -0.00028  -0.00003  -0.00100  -0.00103   2.03497
   R46        3.87571  -0.00618  -0.02261  -0.16696  -0.18949   3.68622
   R47        1.85750  -0.00037   0.00060   0.00152   0.00215   1.85965
   R48        2.34731   0.00300   0.00213   0.02297   0.02524   2.37256
   R49        3.68058  -0.00475  -0.01864  -0.12489  -0.14348   3.53710
   R50        2.39855  -0.00156  -0.00006  -0.00249  -0.00251   2.39604
   R51        2.58020   0.00031   0.00022   0.00186   0.00208   2.58229
   R52        2.86657   0.00039   0.00013   0.00207   0.00221   2.86878
   R53        4.19676   0.00150  -0.00067   0.01581   0.01516   4.21193
   R54        2.76472   0.00009  -0.00051  -0.00230  -0.00285   2.76187
   R55        1.91468  -0.00005  -0.00003  -0.00026  -0.00029   1.91439
   R56        2.89968  -0.00031  -0.00010  -0.00150  -0.00160   2.89809
   R57        2.07611   0.00047  -0.00027   0.00024  -0.00003   2.07608
   R58        2.07087  -0.00015   0.00006  -0.00020  -0.00014   2.07074
   R59        2.41065  -0.00031  -0.00035  -0.00218  -0.00251   2.40813
   R60        2.55710  -0.00055   0.00047   0.00117   0.00163   2.55873
   R61        5.26022   0.00084   0.00563   0.04463   0.05023   5.31045
   R62        1.91644  -0.00002   0.00001   0.00001   0.00003   1.91647
   R63        2.78929  -0.00024   0.00000  -0.00077  -0.00077   2.78852
   R64        2.06674  -0.00011   0.00000  -0.00032  -0.00032   2.06642
   R65        2.06885   0.00000   0.00001   0.00001   0.00001   2.06886
   R66        2.07208   0.00015  -0.00009   0.00005  -0.00004   2.07204
   R67        2.07168  -0.00005   0.00000  -0.00014  -0.00014   2.07154
   R68        2.06882   0.00002   0.00001   0.00008   0.00008   2.06891
   R69        2.06887   0.00004   0.00003   0.00028   0.00031   2.06918
   R70        2.08170   0.00003  -0.00001   0.00005   0.00005   2.08175
   R71        2.07502   0.00004   0.00000   0.00014   0.00014   2.07516
   R72        2.92182  -0.00005  -0.00005  -0.00046  -0.00052   2.92130
   R73        2.91795  -0.00005  -0.00001  -0.00025  -0.00026   2.91769
   R74        2.07904   0.00008  -0.00001   0.00019   0.00017   2.07921
   R75        2.07096   0.00000   0.00004   0.00021   0.00025   2.07121
   R76        2.87946  -0.00016   0.00008  -0.00019  -0.00010   2.87935
   R77        2.41136   0.00371  -0.00002   0.00550   0.00548   2.41684
   R78        4.00611   0.00309  -0.00583   0.00540  -0.00043   4.00568
   R79        2.55844  -0.00140  -0.00030  -0.00438  -0.00468   2.55376
   R80        1.90981  -0.00006  -0.00001  -0.00019  -0.00019   1.90962
   R81        1.93913   0.00133   0.00018   0.00431   0.00449   1.94362
   R82        2.07463   0.00002   0.00000   0.00010   0.00010   2.07473
   R83        2.07274   0.00001  -0.00001  -0.00002  -0.00003   2.07271
   R84        2.07492   0.00002   0.00000   0.00006   0.00006   2.07498
    A1        1.93015   0.00001   0.00009   0.00032   0.00041   1.93056
    A2        1.93958   0.00005   0.00001   0.00035   0.00035   1.93993
    A3        1.93690   0.00003  -0.00006   0.00017   0.00015   1.93705
    A4        1.89675  -0.00007   0.00004  -0.00070  -0.00071   1.89604
    A5        1.88092  -0.00002  -0.00006  -0.00034  -0.00039   1.88053
    A6        1.87756  -0.00001  -0.00002   0.00015   0.00013   1.87769
    A7        1.97421  -0.00041   0.00000  -0.00224  -0.00210   1.97211
    A8        1.91125   0.00015  -0.00006   0.00029   0.00018   1.91143
    A9        1.90763   0.00009   0.00015   0.00110   0.00121   1.90884
   A10        1.89784   0.00013  -0.00021  -0.00023  -0.00048   1.89737
   A11        1.89605   0.00013   0.00014   0.00124   0.00135   1.89740
   A12        1.87419  -0.00008  -0.00002  -0.00006  -0.00006   1.87413
   A13        1.98156  -0.00004   0.00016   0.00166   0.00188   1.98345
   A14        1.94446   0.00005  -0.00009  -0.00063  -0.00069   1.94377
   A15        1.91544  -0.00002   0.00011   0.00038   0.00043   1.91587
   A16        1.89388  -0.00005   0.00006  -0.00052  -0.00049   1.89340
   A17        1.86380   0.00007  -0.00023  -0.00093  -0.00118   1.86262
   A18        1.85903   0.00001  -0.00004  -0.00007  -0.00011   1.85892
   A19        2.14422   0.00054   0.00039   0.00462   0.00510   2.14932
   A20        2.00464  -0.00032  -0.00026  -0.00391  -0.00396   2.00067
   A21        2.13415  -0.00022  -0.00014  -0.00089  -0.00138   2.13277
   A22        1.75310   0.00028   0.00021   0.00746   0.00698   1.76008
   A23        1.91449  -0.00062   0.00057  -0.00684  -0.00652   1.90797
   A24        1.93851   0.00009  -0.00006   0.00044   0.00038   1.93888
   A25        1.92316  -0.00010   0.00007  -0.00035  -0.00031   1.92285
   A26        1.94052   0.00004  -0.00005  -0.00010  -0.00017   1.94035
   A27        1.88759   0.00004   0.00001   0.00058   0.00061   1.88821
   A28        1.89054  -0.00007   0.00000  -0.00054  -0.00051   1.89003
   A29        1.88167   0.00001   0.00003  -0.00002   0.00001   1.88168
   A30        1.96730   0.00057   0.00045   0.00637   0.00677   1.97407
   A31        1.90193   0.00001  -0.00034  -0.00062  -0.00096   1.90097
   A32        1.90908  -0.00026   0.00001  -0.00201  -0.00197   1.90711
   A33        1.90709  -0.00026  -0.00014  -0.00189  -0.00202   1.90507
   A34        1.91700  -0.00016   0.00008  -0.00123  -0.00114   1.91586
   A35        1.85818   0.00007  -0.00009  -0.00103  -0.00114   1.85704
   A36        2.30961   0.00057   0.00037   0.00539   0.00567   2.31527
   A37        2.14390  -0.00044  -0.00042  -0.00503  -0.00534   2.13856
   A38        1.82949  -0.00013   0.00004  -0.00041  -0.00039   1.82909
   A39        1.91286   0.00020  -0.00008   0.00027   0.00020   1.91306
   A40        2.26173  -0.00012   0.00012   0.00020   0.00031   2.26204
   A41        2.10823  -0.00008  -0.00005  -0.00035  -0.00041   2.10783
   A42        1.90018   0.00002  -0.00015  -0.00033  -0.00049   1.89968
   A43        2.18872  -0.00011   0.00000  -0.00078  -0.00078   2.18794
   A44        2.19401   0.00009   0.00013   0.00126   0.00139   2.19540
   A45        1.91329  -0.00001   0.00001   0.00020   0.00017   1.91346
   A46        2.18162  -0.00006   0.00017   0.00026   0.00045   2.18208
   A47        2.18801   0.00007  -0.00018  -0.00055  -0.00071   2.18730
   A48        1.86889  -0.00008   0.00017   0.00039   0.00057   1.86946
   A49        2.13859   0.00029   0.00042   0.00501   0.00521   2.14380
   A50        2.25391  -0.00021  -0.00081  -0.00597  -0.00660   2.24731
   A51        1.94167  -0.00003  -0.00001  -0.00023  -0.00024   1.94143
   A52        1.94057   0.00007   0.00000   0.00043   0.00039   1.94096
   A53        1.92330  -0.00003   0.00000  -0.00021  -0.00017   1.92313
   A54        1.89058  -0.00002   0.00000  -0.00016  -0.00021   1.89037
   A55        1.88082   0.00003   0.00001   0.00028   0.00034   1.88116
   A56        1.88487  -0.00002   0.00001  -0.00011  -0.00010   1.88476
   A57        1.97227   0.00026   0.00043   0.00426   0.00489   1.97716
   A58        1.90452  -0.00002  -0.00006   0.00033   0.00023   1.90474
   A59        1.90475  -0.00011  -0.00014  -0.00213  -0.00237   1.90239
   A60        1.90910  -0.00006  -0.00010  -0.00011  -0.00027   1.90883
   A61        1.91302  -0.00013  -0.00014  -0.00232  -0.00251   1.91051
   A62        1.85659   0.00004  -0.00001  -0.00029  -0.00028   1.85630
   A63        2.31365   0.00073   0.00022   0.00519   0.00559   2.31925
   A64        2.14090  -0.00063  -0.00054  -0.00613  -0.00683   2.13407
   A65        1.82863  -0.00010   0.00031   0.00095   0.00123   1.82986
   A66        1.90936   0.00056  -0.00132  -0.00383  -0.00517   1.90419
   A67        2.25432  -0.00006   0.00097   0.00492   0.00589   2.26021
   A68        2.11946  -0.00050   0.00035  -0.00104  -0.00068   2.11878
   A69        1.90323  -0.00027   0.00049   0.00089   0.00140   1.90463
   A70        2.18986   0.00001   0.00003  -0.00005  -0.00003   2.18983
   A71        2.18997   0.00027  -0.00051  -0.00078  -0.00131   2.18866
   A72        1.90691   0.00068  -0.00139  -0.00326  -0.00461   1.90230
   A73        2.19242  -0.00025   0.00099   0.00363   0.00459   2.19701
   A74        2.18362  -0.00043   0.00041  -0.00032   0.00007   2.18368
   A75        1.87665  -0.00087   0.00191   0.00526   0.00714   1.88379
   A76        2.15673   0.00251   0.00117   0.01837   0.01977   2.17650
   A77        2.24710  -0.00164  -0.00303  -0.02289  -0.02616   2.22094
   A78        1.78808  -0.00032   0.00185   0.00208   0.00361   1.79169
   A79        1.99332   0.00025  -0.00367  -0.00490  -0.00843   1.98489
   A80        2.06091   0.00078  -0.00282   0.00112  -0.00149   2.05942
   A81        1.95633  -0.00040   0.00013  -0.00782  -0.00802   1.94831
   A82        2.13704  -0.00181   0.00094  -0.00402  -0.00313   2.13391
   A83        2.10477   0.00125  -0.00054   0.00311   0.00258   2.10735
   A84        2.04118   0.00056  -0.00041   0.00079   0.00040   2.04159
   A85        2.38675   0.00123  -0.00042  -0.00257  -0.00304   2.38371
   A86        2.15003  -0.00117  -0.00027  -0.00718  -0.00758   2.14245
   A87        2.06643   0.00046   0.00026   0.00363   0.00394   2.07037
   A88        2.06501   0.00068  -0.00004   0.00354   0.00356   2.06858
   A89        1.99731   0.00012   0.00006  -0.00474  -0.00473   1.99258
   A90        1.90043  -0.00045  -0.00109  -0.00709  -0.00820   1.89223
   A91        1.89980   0.00034   0.00012   0.00419   0.00436   1.90416
   A92        1.81308   0.00069   0.00088   0.00809   0.00896   1.82204
   A93        1.94187  -0.00063  -0.00001  -0.00039  -0.00037   1.94149
   A94        1.90817  -0.00007   0.00003  -0.00015  -0.00013   1.90804
   A95        2.11037   0.00080   0.00002  -0.00451  -0.00470   2.10566
   A96        2.01818  -0.00014  -0.00017   0.00168   0.00137   2.01955
   A97        2.15276  -0.00069   0.00020   0.00090   0.00098   2.15374
   A98        1.91366  -0.00262   0.00035  -0.02207  -0.02178   1.89188
   A99        2.06390   0.00018   0.00017   0.00024   0.00038   2.06428
   A100       2.15719  -0.00040   0.00012  -0.00226  -0.00217   2.15502
   A101       2.04744   0.00017   0.00003  -0.00018  -0.00017   2.04727
   A102       1.89810   0.00013  -0.00001   0.00117   0.00116   1.89926
   A103       1.91235   0.00016  -0.00007   0.00078   0.00071   1.91306
   A104       1.91484   0.00006   0.00034   0.00172   0.00207   1.91690
   A105       1.89585  -0.00004  -0.00007   0.00001  -0.00006   1.89580
   A106       1.91654  -0.00009  -0.00004  -0.00078  -0.00082   1.91571
   A107       1.92583  -0.00022  -0.00016  -0.00286  -0.00302   1.92282
   A108       1.90274  -0.00015   0.00009  -0.00069  -0.00060   1.90214
   A109       1.90522   0.00009  -0.00002   0.00057   0.00055   1.90577
   A110       1.97694   0.00009  -0.00007   0.00033   0.00026   1.97720
   A111       1.87429   0.00001   0.00002   0.00008   0.00010   1.87439
   A112       1.89469   0.00002   0.00000   0.00001   0.00001   1.89469
   A113       1.90722  -0.00007  -0.00001  -0.00032  -0.00033   1.90689
   A114       1.83673  -0.00003   0.00007   0.00073   0.00080   1.83753
   A115       1.93251   0.00015   0.00000   0.00109   0.00109   1.93360
   A116       1.92329   0.00002   0.00005  -0.00018  -0.00013   1.92316
   A117       1.87625   0.00010  -0.00019  -0.00019  -0.00037   1.87587
   A118       1.90417   0.00004   0.00001  -0.00011  -0.00010   1.90407
   A119       1.98418  -0.00026   0.00005  -0.00121  -0.00116   1.98302
   A120       1.92133   0.00008   0.00012   0.00217   0.00230   1.92362
   A121       1.92143  -0.00003  -0.00007  -0.00118  -0.00125   1.92018
   A122       2.04136   0.00006  -0.00027  -0.00099  -0.00126   2.04010
   A123       1.85772  -0.00001   0.00000  -0.00023  -0.00024   1.85748
   A124       1.85111  -0.00002   0.00000   0.00078   0.00078   1.85188
   A125       1.86105  -0.00009   0.00025  -0.00050  -0.00026   1.86080
   A126       2.35711   0.01179  -0.00484   0.02895   0.02411   2.38121
   A127       2.08458  -0.00427  -0.00044  -0.02094  -0.02147   2.06311
   A128       2.08426  -0.00250   0.00089  -0.00665  -0.00584   2.07841
   A129       2.11402   0.00678  -0.00044   0.02816   0.02763   2.14166
   A130       2.10064  -0.00132   0.00040  -0.00636  -0.00603   2.09461
   A131       2.08706   0.00187  -0.00083   0.00965   0.00874   2.09580
   A132       2.08171  -0.00047   0.00054   0.00010   0.00056   2.08227
   A133       1.93089  -0.00004  -0.00001  -0.00034  -0.00034   1.93055
   A134       1.93523   0.00003  -0.00001   0.00027   0.00026   1.93548
   A135       1.94969  -0.00004  -0.00001  -0.00043  -0.00045   1.94924
   A136       1.88023   0.00003   0.00001   0.00038   0.00039   1.88062
   A137       1.88171   0.00002   0.00002  -0.00001   0.00001   1.88172
   A138       1.88356   0.00001   0.00000   0.00016   0.00016   1.88373
   A139       1.80776  -0.00222  -0.00182  -0.01282  -0.01456   1.79320
   A140       1.71168  -0.00201  -0.00437  -0.04247  -0.04702   1.66466
   A141       1.61482  -0.00050  -0.00014  -0.01344  -0.01363   1.60119
   A142       1.65850  -0.00142   0.00214   0.00052   0.00267   1.66117
   A143       2.76333   0.00425   0.00617   0.05574   0.06188   2.82521
   A144       1.49406   0.00048  -0.00008   0.00129   0.00146   1.49552
   A145       1.42434   0.00489   0.00224   0.05277   0.05494   1.47928
   A146       1.51268   0.00040   0.00075   0.01271   0.01301   1.52569
   A147       1.64992  -0.00053   0.00077  -0.00432  -0.00360   1.64631
   A148       1.34320  -0.00065   0.00398   0.00255   0.00650   1.34971
   A149       1.57906   0.00088  -0.00145   0.00249   0.00061   1.57968
   A150       1.43242  -0.00047  -0.00026  -0.00881  -0.00916   1.42326
   A151       1.58772   0.00267  -0.00177   0.02560   0.02361   1.61133
   A152       3.00438   0.00130  -0.00161   0.01554   0.01359   3.01798
   A153       3.23210   0.00266   0.00043   0.03994   0.04039   3.27249
   A154       3.27332  -0.00192   0.00200  -0.01292  -0.01097   3.26236
   A155       3.22675  -0.00168   0.01515  -0.06090  -0.04561   3.18113
   A156       3.24361   0.00107   0.00041   0.02483   0.02539   3.26899
   A157       3.24871  -0.00022  -0.00101  -0.00999  -0.01087   3.23784
    D1        1.06937  -0.00004   0.00031   0.00014   0.00041   1.06978
    D2       -3.09411  -0.00004  -0.00001  -0.00147  -0.00149  -3.09561
    D3       -1.04547   0.00000   0.00002  -0.00073  -0.00076  -1.04623
    D4       -1.03881   0.00001   0.00020   0.00056   0.00079  -1.03802
    D5        1.08089   0.00001  -0.00012  -0.00104  -0.00111   1.07978
    D6        3.12954   0.00005  -0.00009  -0.00031  -0.00038   3.12916
    D7       -3.12730  -0.00003   0.00026   0.00003   0.00029  -3.12701
    D8       -1.00760  -0.00003  -0.00006  -0.00157  -0.00161  -1.00921
    D9        1.04105   0.00001  -0.00003  -0.00084  -0.00088   1.04017
   D10       -1.19969   0.00008  -0.00089  -0.00034  -0.00124  -1.20094
   D11        0.94479   0.00002  -0.00076  -0.00028  -0.00101   0.94378
   D12        2.99939   0.00004  -0.00078  -0.00051  -0.00129   2.99810
   D13        2.95625   0.00008  -0.00066   0.00094   0.00026   2.95651
   D14       -1.18245   0.00001  -0.00052   0.00101   0.00049  -1.18195
   D15        0.87215   0.00004  -0.00055   0.00077   0.00022   0.87236
   D16        0.92167   0.00002  -0.00060   0.00047  -0.00014   0.92153
   D17        3.06616  -0.00004  -0.00046   0.00053   0.00009   3.06625
   D18       -1.16244  -0.00002  -0.00049   0.00029  -0.00019  -1.16262
   D19       -0.48078  -0.00006  -0.00105  -0.00906  -0.01008  -0.49085
   D20        2.68060   0.00006  -0.00062   0.00122   0.00074   2.68134
   D21       -2.65285  -0.00006  -0.00110  -0.00901  -0.01014  -2.66299
   D22        0.50852   0.00007  -0.00066   0.00127   0.00068   0.50920
   D23        1.63256  -0.00007  -0.00097  -0.00820  -0.00919   1.62337
   D24       -1.48925   0.00005  -0.00053   0.00208   0.00163  -1.48762
   D25       -3.05177   0.00000   0.00319   0.00001   0.00318  -3.04859
   D26        0.06860  -0.00014   0.00272  -0.01105  -0.00846   0.06013
   D27       -3.11971  -0.00096   0.00428  -0.05367  -0.04948   3.11400
   D28        0.04154  -0.00084   0.00471  -0.04353  -0.03886   0.00268
   D29       -0.21251   0.00045  -0.00022   0.06553   0.06517  -0.14734
   D30       -0.15907   0.00029   0.00271   0.05808   0.06118  -0.09790
   D31        2.02963   0.00088   0.00033   0.04805   0.04835   2.07798
   D32       -1.03661   0.00001   0.00021   0.00207   0.00229  -1.03433
   D33        1.08365   0.00007   0.00009   0.00345   0.00352   1.08717
   D34        3.10858   0.00001  -0.00021   0.00075   0.00053   3.10912
   D35       -3.12795  -0.00003   0.00019   0.00129   0.00148  -3.12647
   D36       -1.00769   0.00003   0.00007   0.00267   0.00271  -1.00497
   D37        1.01724  -0.00003  -0.00023  -0.00003  -0.00027   1.01697
   D38        1.07000   0.00000   0.00014   0.00161   0.00178   1.07179
   D39       -3.09292   0.00006   0.00002   0.00299   0.00302  -3.08990
   D40       -1.06799   0.00000  -0.00028   0.00029   0.00003  -1.06795
   D41       -0.11800   0.00017  -0.00105   0.00484   0.00376  -0.11424
   D42        2.99900   0.00015  -0.00162   0.00160  -0.00006   2.99895
   D43       -2.23533  -0.00004  -0.00082   0.00272   0.00191  -2.23342
   D44        0.88167  -0.00007  -0.00139  -0.00052  -0.00191   0.87976
   D45        2.01554   0.00012  -0.00066   0.00576   0.00509   2.02063
   D46       -1.15064   0.00010  -0.00123   0.00252   0.00127  -1.14938
   D47        3.11286   0.00020  -0.00081   0.00555   0.00470   3.11756
   D48        0.00056   0.00007  -0.00054   0.00068   0.00013   0.00069
   D49       -0.00736   0.00023  -0.00031   0.00843   0.00810   0.00074
   D50       -3.11966   0.00009  -0.00003   0.00356   0.00353  -3.11612
   D51       -3.11172  -0.00027   0.00113  -0.00689  -0.00574  -3.11746
   D52        0.00545  -0.00005   0.00045  -0.00032   0.00012   0.00557
   D53        0.01107  -0.00028   0.00070  -0.00927  -0.00855   0.00252
   D54        3.12824  -0.00005   0.00002  -0.00270  -0.00268   3.12556
   D55        0.00096  -0.00009  -0.00020  -0.00457  -0.00475  -0.00379
   D56       -2.93637  -0.00008   0.00095  -0.00103  -0.00005  -2.93641
   D57        3.11627   0.00002  -0.00044  -0.00020  -0.00065   3.11563
   D58        0.17895   0.00003   0.00071   0.00335   0.00406   0.18301
   D59       -0.01101   0.00023  -0.00086   0.00683   0.00596  -0.00504
   D60        3.10713   0.00014  -0.00069   0.00304   0.00233   3.10945
   D61       -3.12808   0.00001  -0.00017   0.00027   0.00010  -3.12798
   D62       -0.00995  -0.00008   0.00000  -0.00352  -0.00353  -0.01348
   D63        0.00617  -0.00008   0.00065  -0.00144  -0.00080   0.00538
   D64        2.92544  -0.00001  -0.00041  -0.00349  -0.00394   2.92151
   D65       -3.11186   0.00001   0.00047   0.00236   0.00283  -3.10902
   D66       -0.19259   0.00008  -0.00059   0.00031  -0.00031  -0.19289
   D67       -1.97812   0.00003  -0.00270  -0.01345  -0.01564  -1.99376
   D68        1.14557   0.00044  -0.00304  -0.00248  -0.00617   1.13940
   D69        2.80262  -0.00028  -0.00254  -0.01121  -0.01367   2.78895
   D70       -0.44608  -0.00007  -0.00153  -0.00122  -0.00280  -0.44889
   D71        1.41615   0.00001  -0.00144  -0.01032  -0.01122   1.40493
   D72       -1.74335   0.00042  -0.00178   0.00065  -0.00175  -1.74510
   D73       -0.08629  -0.00031  -0.00128  -0.00808  -0.00925  -0.09555
   D74        2.94819  -0.00009  -0.00027   0.00191   0.00161   2.94980
   D75       -1.06127   0.00007   0.00002   0.00329   0.00339  -1.05788
   D76        3.09395  -0.00003  -0.00010   0.00033   0.00026   3.09421
   D77        1.07188   0.00000   0.00003   0.00167   0.00178   1.07366
   D78        1.04758   0.00006   0.00001   0.00323   0.00322   1.05080
   D79       -1.08038  -0.00003  -0.00010   0.00026   0.00009  -1.08029
   D80       -3.10245   0.00000   0.00003   0.00160   0.00161  -3.10084
   D81        3.13693   0.00006   0.00001   0.00323   0.00323   3.14016
   D82        1.00896  -0.00003  -0.00010   0.00026   0.00010   1.00906
   D83       -1.01311   0.00000   0.00003   0.00160   0.00162  -1.01149
   D84        0.10125  -0.00011  -0.00006  -0.00683  -0.00692   0.09433
   D85       -3.03845  -0.00018  -0.00040  -0.01298  -0.01345  -3.05190
   D86        2.22664   0.00001   0.00008  -0.00360  -0.00349   2.22315
   D87       -0.91306  -0.00006  -0.00026  -0.00975  -0.01002  -0.92308
   D88       -2.02727  -0.00005  -0.00007  -0.00533  -0.00541  -2.03267
   D89        1.11622  -0.00012  -0.00041  -0.01147  -0.01193   1.10428
   D90       -3.14022  -0.00013  -0.00064  -0.00923  -0.00993   3.13303
   D91       -0.00955  -0.00010   0.00004  -0.00391  -0.00384  -0.01339
   D92       -0.00028  -0.00007  -0.00035  -0.00389  -0.00423  -0.00451
   D93        3.13040  -0.00004   0.00033   0.00143   0.00186   3.13226
   D94        3.13878   0.00011   0.00057   0.00825   0.00885  -3.13555
   D95        0.01371   0.00006   0.00012   0.00443   0.00457   0.01828
   D96       -0.00137   0.00006   0.00031   0.00356   0.00390   0.00253
   D97       -3.12644   0.00001  -0.00014  -0.00025  -0.00038  -3.12682
   D98        0.00186   0.00005   0.00026   0.00285   0.00311   0.00496
   D99        3.07049   0.00007   0.00082   0.01168   0.01277   3.08326
   D100      -3.12982   0.00002  -0.00037  -0.00203  -0.00246  -3.13227
   D101      -0.06118   0.00004   0.00019   0.00681   0.00721  -0.05397
   D102       0.00260  -0.00002  -0.00017  -0.00194  -0.00213   0.00047
   D103      -3.11634  -0.00006  -0.00049  -0.00399  -0.00446  -3.12080
   D104       3.12767   0.00002   0.00029   0.00188   0.00216   3.12983
   D105       0.00873  -0.00001  -0.00003  -0.00017  -0.00017   0.00856
   D106      -0.00271  -0.00002  -0.00005  -0.00053  -0.00058  -0.00329
   D107      -3.06635  -0.00027  -0.00092  -0.01236  -0.01316  -3.07951
   D108       3.11637   0.00002   0.00027   0.00157   0.00181   3.11818
   D109       0.05274  -0.00024  -0.00059  -0.01026  -0.01078   0.04196
   D110       0.31976   0.00000  -0.00031  -0.00119  -0.00153   0.31823
   D111      -2.77381  -0.00057   0.00123  -0.02361  -0.02255  -2.79636
   D112       1.91741  -0.00025  -0.00034  -0.01384  -0.01419   1.90322
   D113      -2.92384  -0.00107  -0.00072  -0.02602  -0.02692  -2.95076
   D114      -1.32732   0.00127  -0.00278  -0.00526  -0.00775  -1.33507
   D115      -2.91108   0.00011   0.00067   0.01142   0.01205  -2.89903
   D116       0.27853  -0.00045   0.00221  -0.01100  -0.00897   0.26956
   D117      -1.31344  -0.00013   0.00064  -0.00123  -0.00061  -1.31405
   D118       0.12850  -0.00096   0.00026  -0.01341  -0.01334   0.11516
   D119       1.72502   0.00139  -0.00180   0.00735   0.00582   1.73085
   D120       0.12800   0.00042  -0.00841  -0.02771  -0.03612   0.09188
   D121      -2.12152  -0.00048  -0.00379  -0.02754  -0.03151  -2.15303
   D122       0.01937  -0.00031  -0.00161  -0.02832  -0.02981  -0.01044
   D123       3.11382   0.00023  -0.00312  -0.00617  -0.00912   3.10470
   D124      -1.60729   0.00045  -0.00122  -0.01035  -0.01169  -1.61898
   D125      -3.01699   0.00088  -0.00122  -0.00262  -0.00387  -3.02087
   D126       1.67993  -0.00166   0.00021  -0.02833  -0.02796   1.65197
   D127      -2.08403  -0.00072   0.00155  -0.02785  -0.02623  -2.11026
   D128       1.01042  -0.00018   0.00004  -0.00570  -0.00554   1.00488
   D129       2.57249   0.00004   0.00194  -0.00988  -0.00811   2.56438
   D130       1.16279   0.00047   0.00194  -0.00215  -0.00030   1.16249
   D131      -0.42347  -0.00207   0.00337  -0.02786  -0.02438  -0.44785
   D132       0.87989   0.00157   0.00166   0.00882   0.01038   0.89027
   D133      -2.28315   0.00106   0.00098   0.00214   0.00304  -2.28012
   D134       0.10770  -0.00030   0.00086  -0.01422  -0.01339   0.09431
   D135      -3.09789  -0.00073  -0.00023  -0.01432  -0.01456  -3.11245
   D136      -3.01318   0.00018   0.00152  -0.00780  -0.00634  -3.01951
   D137       0.06442  -0.00025   0.00043  -0.00790  -0.00750   0.05691
   D138      -1.11846   0.00024   0.00027   0.00153   0.00180  -1.11666
   D139       0.92407   0.00022   0.00033   0.00156   0.00188   0.92595
   D140       3.05329   0.00026   0.00025   0.00179   0.00204   3.05533
   D141       2.00282  -0.00027  -0.00036  -0.00485  -0.00522   1.99761
   D142      -2.23783  -0.00029  -0.00030  -0.00483  -0.00513  -2.24296
   D143      -0.10861  -0.00025  -0.00038  -0.00460  -0.00497  -0.11358
   D144       3.04437   0.00151  -0.00206   0.04955   0.04751   3.09188
   D145       1.23914   0.00369  -0.00025   0.06146   0.06113   1.30028
   D146      -1.52302  -0.00059  -0.00642   0.00548  -0.00100  -1.52402
   D147      -0.19415  -0.00121  -0.00254   0.00775   0.00516  -0.18899
   D148      -1.58303  -0.00110  -0.00082  -0.01282  -0.01361  -1.59664
   D149       0.43668  -0.00047  -0.00042  -0.01028  -0.01069   0.42599
   D150       2.51553  -0.00062  -0.00095  -0.01214  -0.01309   2.50244
   D151       1.62251  -0.00066   0.00026  -0.01272  -0.01246   1.61005
   D152      -2.64097  -0.00003   0.00067  -0.01018  -0.00954  -2.65050
   D153      -0.56212  -0.00018   0.00013  -0.01205  -0.01194  -0.57405
   D154       0.70238   0.00000  -0.00117   0.00047  -0.00080   0.70157
   D155      -2.50296  -0.00047  -0.00047  -0.03204  -0.03258  -2.53554
   D156      -1.36742   0.00004  -0.00045   0.00635   0.00588  -1.36154
   D157       1.71042  -0.00044   0.00026  -0.02616  -0.02589   1.68453
   D158       2.86468   0.00003  -0.00097   0.00211   0.00109   2.86578
   D159      -0.34066  -0.00044  -0.00027  -0.03039  -0.03068  -0.37134
   D160       0.86291   0.00117   0.00001   0.01535   0.01524   0.87814
   D161      -2.20988   0.00165  -0.00073   0.05043   0.04955  -2.16034
   D162       0.00202   0.00038  -0.00027   0.01979   0.01957   0.02159
   D163      -2.95121   0.00073  -0.00227   0.03380   0.03157  -2.91964
   D164       3.07815  -0.00005   0.00044  -0.01381  -0.01341   3.06474
   D165       0.12491   0.00031  -0.00156   0.00019  -0.00141   0.12351
   D166      -2.62882  -0.00025   0.00186  -0.01777  -0.01556  -2.64438
   D167       0.56947  -0.00066   0.00173  -0.02485  -0.02319   0.54627
   D168      -1.11575  -0.00033   0.00153  -0.02213  -0.02059  -1.13634
   D169       2.14483  -0.00038   0.00075  -0.02818  -0.02776   2.11706
   D170      -2.91377  -0.00025   0.00096  -0.01092  -0.00995  -2.92372
   D171      -0.84387  -0.00013   0.00083  -0.00976  -0.00892  -0.85279
   D172       1.27293  -0.00026   0.00082  -0.01171  -0.01090   1.26203
   D173       0.41454   0.00010  -0.00103   0.00292   0.00189   0.41643
   D174       2.48444   0.00022  -0.00116   0.00408   0.00291   2.48736
   D175      -1.68195   0.00009  -0.00118   0.00212   0.00094  -1.68101
   D176       1.08436   0.00008  -0.00001   0.00235   0.00233   1.08669
   D177       3.12704   0.00010   0.00001   0.00266   0.00267   3.12971
   D178      -1.02917   0.00000   0.00008   0.00026   0.00035  -1.02882
   D179      -0.91321  -0.00002   0.00001   0.00101   0.00102  -0.91219
   D180       1.12947   0.00000   0.00003   0.00132   0.00136   1.13083
   D181      -3.02674  -0.00010   0.00011  -0.00107  -0.00096  -3.02770
   D182      -3.02268   0.00003   0.00009   0.00205   0.00214  -3.02054
   D183      -0.97999   0.00004   0.00012   0.00236   0.00247  -0.97752
   D184       1.14698  -0.00006   0.00019  -0.00004   0.00015   1.14714
   D185      -3.05916  -0.00002  -0.00001  -0.00157  -0.00157  -3.06073
   D186      -0.97411   0.00000  -0.00001  -0.00113  -0.00114  -0.97525
   D187       1.12761   0.00001  -0.00003  -0.00103  -0.00106   1.12655
   D188      -1.05079  -0.00002   0.00011  -0.00085  -0.00074  -1.05154
   D189       1.03425   0.00000   0.00010  -0.00041  -0.00031   1.03394
   D190       3.13597   0.00001   0.00009  -0.00031  -0.00022   3.13575
   D191       1.04294  -0.00004  -0.00009  -0.00195  -0.00204   1.04090
   D192       3.12799  -0.00001  -0.00009  -0.00152  -0.00161   3.12638
   D193      -1.05348   0.00000  -0.00011  -0.00142  -0.00153  -1.05500
   D194      -2.63404   0.00048   0.00081   0.03162   0.03226  -2.60178
   D195       0.53432  -0.00005   0.00054   0.00686   0.00757   0.54189
   D196       1.49914   0.00035   0.00083   0.02883   0.02949   1.52863
   D197      -1.61568  -0.00017   0.00056   0.00407   0.00480  -1.61088
   D198      -0.47592   0.00041   0.00073   0.02896   0.02953  -0.44639
   D199       2.69244  -0.00012   0.00046   0.00421   0.00483   2.69728
   D200      -3.04201   0.00107  -0.00160   0.01852   0.01684  -3.02517
   D201       0.07234   0.00145  -0.00131   0.04314   0.04192   0.11426
   D202       3.12342   0.00043  -0.00203   0.12315   0.12095  -3.03881
   D203      -1.35593  -0.00172  -0.00389   0.11122   0.10728  -1.24864
   D204       1.41045   0.00240   0.00243   0.16555   0.16806   1.57851
   D205       0.06714   0.00303  -0.00150   0.16285   0.16149   0.22863
   D206       0.01709   0.00004  -0.00003   0.00656   0.00672   0.02381
   D207       2.97980   0.00054   0.00072   0.02836   0.02928   3.00908
   D208      -3.09726  -0.00031  -0.00030  -0.01784  -0.01834  -3.11561
   D209      -0.13456   0.00018   0.00045   0.00396   0.00422  -0.13034
         Item               Value     Threshold  Converged?
 Maximum Force            0.011791     0.000450     NO 
 RMS     Force            0.001076     0.000300     NO 
 Maximum Displacement     1.139608     0.001800     NO 
 RMS     Displacement     0.142151     0.001200     NO 
 Predicted change in Energy=-3.484731D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.684961    1.141721    0.883736
      2          6           0       -6.094754   -0.044710   -0.013358
      3          6           0       -5.097170   -1.219131    0.048127
      4          6           0       -3.746039   -0.908712   -0.590632
      5          8           0       -3.600857   -0.076136   -1.529797
      6          8           0       -2.712585   -1.624339   -0.097265
      7          6           0       -2.672024    4.668727   -1.980797
      8          6           0       -1.377539    4.634799   -2.821482
      9          6           0       -0.476461    3.478171   -2.473374
     10          6           0       -0.526301    2.514701   -1.476615
     11          7           0        0.668603    3.158879   -3.224653
     12          6           0        1.260301    2.042678   -2.680140
     13          7           0        0.558115    1.635117   -1.617116
     14          6           0        4.398536    3.668525    2.190851
     15          6           0        4.738553    2.193290    2.485856
     16          6           0        3.807225    1.221038    1.810320
     17          6           0        2.769075    1.382342    0.904520
     18          7           0        3.878195   -0.165515    2.033753
     19          6           0        2.915870   -0.792429    1.280945
     20          7           0        2.237106    0.127294    0.589569
     21          1           0       -4.716400    1.549525    0.566595
     22          1           0       -5.609148    0.834885    1.937638
     23          1           0       -6.423673    1.951253    0.826447
     24          1           0       -7.086794   -0.408510    0.289407
     25          1           0       -6.173888    0.295707   -1.052990
     26          1           0       -4.926539   -1.545157    1.082021
     27          1           0       -5.509853   -2.086915   -0.489518
     28          1           0       -3.254285    3.749675   -2.115803
     29          1           0       -3.296655    5.516797   -2.282929
     30          1           0       -2.448013    4.780639   -0.912601
     31          1           0       -1.645693    4.575580   -3.887304
     32          1           0       -0.833970    5.583027   -2.689942
     33          1           0       -1.253090    2.372548   -0.695246
     34          1           0        0.991355    3.660557   -4.042334
     35          1           0        2.140109    1.556918   -3.069295
     36          1           0        4.461385    3.883697    1.117019
     37          1           0        3.387363    3.918850    2.533792
     38          1           0        5.103878    4.329396    2.706312
     39          1           0        4.712760    2.027708    3.573542
     40          1           0        5.772593    1.993073    2.166240
     41          1           0        2.373133    2.283968    0.470642
     42          1           0        4.527115   -0.627296    2.658404
     43          1           0        2.720435   -1.851225    1.261223
     44          8           0       -0.780841   -0.963966   -1.397783
     45          1           0       -1.226336   -0.384478   -2.056683
     46          1           0       -1.733725   -1.335922   -0.669808
     47          6           0        2.848588   -2.043318   -2.161780
     48          8           0        2.167911   -0.981194   -2.034436
     49          7           0        2.284044   -3.285284   -2.083686
     50          6           0        0.842294   -3.492344   -1.963169
     51          6           0        0.339318   -3.579967   -0.517047
     52          8           0        0.808532   -2.808043    0.381776
     53          7           0       -0.691753   -4.431438   -0.304295
     54          1           0        0.329591   -2.613659   -2.377904
     55          1           0        0.558627   -4.381911   -2.536712
     56          1           0        2.883946   -4.097243   -2.168036
     57          1           0       -1.047447   -4.961556   -1.092306
     58          6           0       -1.483956   -4.455379    0.940411
     59          1           0       -2.095558   -5.361780    0.951907
     60          1           0       -0.811154   -4.476667    1.803810
     61          1           0       -2.130673   -3.571149    0.986784
     62          6           0        4.338218   -1.980779   -2.447608
     63          1           0        4.494070   -1.514480   -3.427383
     64          1           0        4.821516   -1.342562   -1.700794
     65          1           0        4.820367   -2.963873   -2.448891
     66          6           0       -1.825689    0.635233    4.525616
     67          1           0       -1.899765   -0.413625    4.854187
     68          1           0       -2.710124    1.133061    4.944927
     69          6           0       -1.922366    0.735987    2.986047
     70          1           0       -2.899975    0.366964    2.641524
     71          1           0       -1.859475    1.784785    2.674003
     72          8           0       -0.520934    0.457268    1.047550
     73          6           0       -0.875947   -0.022269    2.178782
     74          7           0       -0.363556   -1.168171    2.679411
     75          1           0       -0.689983   -1.522068    3.567874
     76          1           0        0.253874   -1.752831    2.100790
     77          6           0       -0.554223    1.288042    5.109630
     78          1           0       -0.515707    2.355237    4.854695
     79          1           0       -0.538679    1.204683    6.203179
     80          1           0        0.358545    0.816833    4.721695
     81         29           0        0.697157   -0.166713   -0.571118
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0946706      0.0777481      0.0709491
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5102.4150206635 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33580 LenP2D=  121534.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.45D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997467    0.071032    0.001640   -0.003346 Ang=   8.16 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48289962     A.U. after   20 cycles
            NFock= 20  Conv=0.34D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33580 LenP2D=  121534.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000096602    0.000081185    0.000081090
      3        6          -0.000202203   -0.000148066    0.000040374
      4        6           0.000778239    0.000168553   -0.000974264
      5        8           0.000214465    0.000190500    0.000938444
      6        8          -0.001669888   -0.001527559   -0.000920375
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000043958    0.000022750   -0.000139920
      9        6           0.000878403    0.000137761   -0.000094705
     10        6          -0.000265199   -0.001193544   -0.000176607
     11        7          -0.000395142    0.000349125    0.000535731
     12        6          -0.000205906   -0.000695331   -0.000660867
     13        7           0.000427318   -0.002474543   -0.001441995
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000219769    0.000107674    0.000113024
     16        6          -0.000285714   -0.000195535    0.000671482
     17        6          -0.002528607    0.002662553    0.001394343
     18        7          -0.000950073    0.000176108    0.000226933
     19        6          -0.001698951   -0.002128703    0.001150823
     20        7          -0.004326700   -0.005194679    0.002253877
     21        1          -0.000046788    0.000017613    0.000068231
     22        1          -0.000080216    0.000006018   -0.000063121
     23        1           0.000041653   -0.000049148   -0.000013621
     24        1           0.000082625   -0.000047093   -0.000048661
     25        1          -0.000014811    0.000011144   -0.000021801
     26        1           0.000001026    0.000009022    0.000012855
     27        1           0.000010074   -0.000009762   -0.000087277
     28        1          -0.000077848   -0.000005623    0.000057687
     29        1          -0.000065300   -0.000011442   -0.000032934
     30        1           0.000040727    0.000028036    0.000037311
     31        1          -0.000052562    0.000034436   -0.000011859
     32        1          -0.000098739    0.000097402    0.000060859
     33        1           0.000353407   -0.000190711   -0.000043852
     34        1          -0.000076569    0.000030804   -0.000048808
     35        1           0.000005613    0.000015040   -0.000039241
     36        1           0.000018767   -0.000009800   -0.000010836
     37        1          -0.000009279   -0.000069438   -0.000005000
     38        1           0.000006619    0.000031274    0.000014029
     39        1           0.000041678   -0.000034499   -0.000007135
     40        1           0.000015111    0.000167114    0.000019299
     41        1           0.000102186   -0.000080250    0.000055200
     42        1          -0.000237586   -0.000250393    0.000167719
     43        1          -0.000168034    0.000680037   -0.000654584
     44        8           0.008178997   -0.001859207   -0.010566832
     45        1           0.000017264    0.002218923    0.000878878
     46        1           0.004112697    0.003035057    0.002929069
     47        6          -0.000637608    0.000702329   -0.001365904
     48        8          -0.001897016    0.000991440   -0.002389252
     49        7          -0.001125801   -0.000388812   -0.000397640
     50        6           0.000171879    0.001092016   -0.000690537
     51        6           0.002199018   -0.004621154    0.001924944
     52        8          -0.002439414    0.001721991    0.002154846
     53        7           0.000092073    0.000241093   -0.000181032
     54        1           0.000931172    0.000204369    0.000510266
     55        1          -0.000099618    0.000059209   -0.000289218
     56        1          -0.000237372   -0.000129997    0.000309803
     57        1          -0.000254942    0.000067730   -0.000022620
     58        6          -0.000569831    0.000309227    0.000891004
     59        1           0.000068749    0.000349442   -0.000246175
     60        1           0.000112284   -0.000479422   -0.000089175
     61        1          -0.000558236   -0.000118821   -0.000126634
     62        6           0.000073491    0.000378464    0.000371724
     63        1           0.000024974   -0.000012792   -0.000023852
     64        1          -0.000134401    0.000007602   -0.000037850
     65        1          -0.000028916   -0.000061480    0.000045903
     66        6           0.000509444   -0.000359811    0.000134795
     67        1           0.000116203    0.000153989    0.000241872
     68        1          -0.000072490    0.000174106    0.000165363
     69        6           0.001034645    0.001045280    0.001151776
     70        1           0.000091773   -0.000048470    0.000146577
     71        1          -0.000190751    0.000650124   -0.000265116
     72        8           0.002753427    0.005009339    0.005996821
     73        6           0.000131154   -0.010827728   -0.004037542
     74        7          -0.006148320    0.006382926   -0.004731805
     75        1          -0.000432429    0.000960569   -0.000158718
     76        1           0.007847438   -0.001645180    0.001383344
     77        6           0.000062583   -0.000021897    0.000022498
     78        1          -0.000017544    0.000083194    0.000011748
     79        1          -0.000042383   -0.000005552   -0.000020564
     80        1          -0.000142245    0.000000787    0.000007823
     81       29          -0.003125124    0.003695585    0.004080696
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010827728 RMS     0.001814594

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.013361108 RMS     0.001607961
 Search for a local minimum.
 Step number   3 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    3    2
 DE=  1.65D-03 DEPred=-3.48D-03 R=-4.74D-01
 Trust test=-4.74D-01 RLast= 4.57D-01 DXMaxT set to 2.52D-01
 ITU= -1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.62827.
 Iteration  1 RMS(Cart)=  0.08798811 RMS(Int)=  0.00187010
 Iteration  2 RMS(Cart)=  0.00501801 RMS(Int)=  0.00002549
 Iteration  3 RMS(Cart)=  0.00001492 RMS(Int)=  0.00002527
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002527
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00000   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00029   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00035   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00042   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443  -0.00057   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00024   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537  -0.00057   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248  -0.00006   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00023   0.00000   0.00000   0.00000   4.71564
    R1        2.91553   0.00047   0.00070   0.00000   0.00071   2.91624
    R2        2.07439   0.00002   0.00005   0.00000   0.00005   2.07444
    R3        2.07922  -0.00005   0.00020   0.00000   0.00019   2.07941
    R4        2.07381   0.00006   0.00007   0.00000   0.00008   2.07389
    R5        2.91424   0.00026   0.00057   0.00000   0.00056   2.91480
    R6        2.07712   0.00005   0.00015   0.00000   0.00015   2.07727
    R7        2.07266   0.00001  -0.00005   0.00000  -0.00005   2.07261
    R8        2.88450  -0.00007   0.00078   0.00000   0.00078   2.88528
    R9        2.07384   0.00001   0.00012   0.00000   0.00012   2.07395
   R10        2.08077   0.00004  -0.00001   0.00000  -0.00001   2.08076
   R11        2.38756  -0.00081   0.00015   0.00000   0.00017   2.38773
   R12        2.55187   0.00014  -0.00148   0.00000  -0.00150   2.55037
   R13        4.63312   0.00055  -0.00253   0.00000  -0.00250   4.63062
   R14        2.21119  -0.00181   0.01964   0.00000   0.01961   2.23080
   R15        2.91753  -0.00054  -0.00057   0.00000  -0.00059   2.91694
   R16        2.07174  -0.00006  -0.00010   0.00000  -0.00009   2.07165
   R17        2.07067  -0.00002  -0.00008   0.00000  -0.00008   2.07059
   R18        2.07332   0.00003  -0.00005   0.00000  -0.00005   2.07327
   R19        2.84773  -0.00091  -0.00125   0.00000  -0.00124   2.84649
   R20        2.07989   0.00000  -0.00016   0.00000  -0.00016   2.07973
   R21        2.08033  -0.00002  -0.00017   0.00000  -0.00017   2.08016
   R22        2.62140  -0.00035  -0.00124   0.00000  -0.00123   2.62018
   R23        2.65743  -0.00010   0.00026   0.00000   0.00025   2.65768
   R24        2.65193   0.00063   0.00027   0.00000   0.00028   2.65221
   R25        2.03439   0.00018   0.00000   0.00000   0.00000   2.03439
   R26        2.59967  -0.00081  -0.00205   0.00000  -0.00206   2.59760
   R27        1.91269   0.00005   0.00006   0.00000   0.00006   1.91275
   R28        2.52771   0.00064   0.00135   0.00000   0.00135   2.52905
   R29        2.03658   0.00002  -0.00001   0.00000  -0.00001   2.03658
   R30        3.94588   0.00393   0.00105   0.00000   0.00106   3.94694
   R31        2.91469   0.00013   0.00059   0.00000   0.00059   2.91528
   R32        2.07299   0.00001   0.00000   0.00000   0.00000   2.07299
   R33        2.07246   0.00001  -0.00008   0.00000  -0.00010   2.07236
   R34        2.07006  -0.00001   0.00011   0.00000   0.00012   2.07018
   R35        2.84653  -0.00047  -0.00050   0.00000  -0.00052   2.84601
   R36        2.07968  -0.00001  -0.00002   0.00000  -0.00002   2.07966
   R37        2.07997   0.00001  -0.00010   0.00000  -0.00010   2.07987
   R38        2.62138  -0.00012  -0.00103   0.00000  -0.00106   2.62032
   R39        2.65739  -0.00115   0.00022   0.00000   0.00022   2.65762
   R40        2.64381   0.00011   0.00278   0.00000   0.00275   2.64657
   R41        2.03350   0.00009   0.00075   0.00000   0.00075   2.03425
   R42        2.59506   0.00082   0.00123   0.00000   0.00124   2.59630
   R43        1.91276   0.00012  -0.00009   0.00000  -0.00009   1.91267
   R44        2.52447   0.00175   0.00095   0.00000   0.00095   2.52542
   R45        2.03497   0.00069   0.00065   0.00000   0.00065   2.03562
   R46        3.68622   0.01112   0.11905   0.00000   0.11903   3.80525
   R47        1.85965  -0.00172  -0.00135   0.00000  -0.00136   1.85829
   R48        2.37256   0.00389  -0.01586   0.00000  -0.01589   2.35667
   R49        3.53710   0.01336   0.09014   0.00000   0.09013   3.62723
   R50        2.39604   0.00076   0.00158   0.00000   0.00157   2.39761
   R51        2.58229  -0.00035  -0.00131   0.00000  -0.00131   2.58098
   R52        2.86878  -0.00001  -0.00139   0.00000  -0.00139   2.86739
   R53        4.21193   0.00399  -0.00953   0.00000  -0.00953   4.20239
   R54        2.76187   0.00161   0.00179   0.00000   0.00180   2.76367
   R55        1.91439  -0.00001   0.00018   0.00000   0.00018   1.91457
   R56        2.89809   0.00108   0.00100   0.00000   0.00100   2.89909
   R57        2.07608   0.00008   0.00002   0.00000   0.00002   2.07610
   R58        2.07074   0.00019   0.00009   0.00000   0.00009   2.07082
   R59        2.40813  -0.00217   0.00158   0.00000   0.00157   2.40971
   R60        2.55873  -0.00061  -0.00103   0.00000  -0.00103   2.55770
   R61        5.31045  -0.00027  -0.03155   0.00000  -0.03155   5.27890
   R62        1.91647  -0.00004  -0.00002   0.00000  -0.00002   1.91645
   R63        2.78852  -0.00015   0.00049   0.00000   0.00049   2.78900
   R64        2.06642   0.00034   0.00020   0.00000   0.00020   2.06662
   R65        2.06886  -0.00018  -0.00001   0.00000  -0.00001   2.06885
   R66        2.07204  -0.00024   0.00003   0.00000   0.00003   2.07206
   R67        2.07154   0.00002   0.00009   0.00000   0.00009   2.07163
   R68        2.06891   0.00003  -0.00005   0.00000  -0.00005   2.06885
   R69        2.06918  -0.00005  -0.00019   0.00000  -0.00019   2.06899
   R70        2.08175   0.00021  -0.00003   0.00000  -0.00003   2.08172
   R71        2.07516  -0.00007  -0.00009   0.00000  -0.00009   2.07507
   R72        2.92130   0.00054   0.00032   0.00000   0.00032   2.92163
   R73        2.91769   0.00010   0.00017   0.00000   0.00017   2.91786
   R74        2.07921   0.00002  -0.00011   0.00000  -0.00011   2.07910
   R75        2.07121  -0.00056  -0.00016   0.00000  -0.00016   2.07105
   R76        2.87935   0.00103   0.00007   0.00000   0.00007   2.87942
   R77        2.41684  -0.00577  -0.00344   0.00000  -0.00344   2.41340
   R78        4.00568   0.00281   0.00027   0.00000   0.00027   4.00595
   R79        2.55376   0.00349   0.00294   0.00000   0.00294   2.55670
   R80        1.90962   0.00011   0.00012   0.00000   0.00012   1.90974
   R81        1.94362  -0.00637  -0.00282   0.00000  -0.00282   1.94080
   R82        2.07473  -0.00008  -0.00006   0.00000  -0.00006   2.07466
   R83        2.07271  -0.00002   0.00002   0.00000   0.00002   2.07273
   R84        2.07498   0.00011  -0.00004   0.00000  -0.00004   2.07494
    A1        1.93056   0.00005  -0.00026   0.00000  -0.00026   1.93030
    A2        1.93993  -0.00002  -0.00022   0.00000  -0.00022   1.93971
    A3        1.93705   0.00000  -0.00010   0.00000  -0.00011   1.93694
    A4        1.89604  -0.00006   0.00045   0.00000   0.00046   1.89649
    A5        1.88053   0.00000   0.00024   0.00000   0.00024   1.88077
    A6        1.87769   0.00003  -0.00008   0.00000  -0.00008   1.87761
    A7        1.97211  -0.00002   0.00132   0.00000   0.00129   1.97340
    A8        1.91143  -0.00005  -0.00011   0.00000  -0.00010   1.91132
    A9        1.90884   0.00006  -0.00076   0.00000  -0.00075   1.90809
   A10        1.89737   0.00007   0.00030   0.00000   0.00031   1.89768
   A11        1.89740  -0.00003  -0.00085   0.00000  -0.00084   1.89656
   A12        1.87413  -0.00002   0.00004   0.00000   0.00003   1.87416
   A13        1.98345   0.00003  -0.00118   0.00000  -0.00120   1.98225
   A14        1.94377  -0.00019   0.00043   0.00000   0.00043   1.94419
   A15        1.91587   0.00017  -0.00027   0.00000  -0.00026   1.91562
   A16        1.89340   0.00006   0.00031   0.00000   0.00031   1.89371
   A17        1.86262  -0.00009   0.00074   0.00000   0.00074   1.86336
   A18        1.85892   0.00002   0.00007   0.00000   0.00006   1.85898
   A19        2.14932   0.00009  -0.00320   0.00000  -0.00322   2.14610
   A20        2.00067   0.00026   0.00249   0.00000   0.00244   2.00312
   A21        2.13277  -0.00034   0.00087   0.00000   0.00094   2.13371
   A22        1.76008   0.00039  -0.00439   0.00000  -0.00425   1.75583
   A23        1.90797   0.00050   0.00410   0.00000   0.00415   1.91212
   A24        1.93888  -0.00002  -0.00024   0.00000  -0.00024   1.93865
   A25        1.92285  -0.00010   0.00020   0.00000   0.00020   1.92305
   A26        1.94035   0.00008   0.00011   0.00000   0.00011   1.94047
   A27        1.88821   0.00007  -0.00039   0.00000  -0.00039   1.88782
   A28        1.89003  -0.00005   0.00032   0.00000   0.00031   1.89034
   A29        1.88168   0.00002   0.00000   0.00000   0.00000   1.88167
   A30        1.97407  -0.00099  -0.00425   0.00000  -0.00424   1.96983
   A31        1.90097   0.00022   0.00060   0.00000   0.00060   1.90157
   A32        1.90711   0.00044   0.00124   0.00000   0.00123   1.90834
   A33        1.90507   0.00028   0.00127   0.00000   0.00127   1.90633
   A34        1.91586   0.00021   0.00071   0.00000   0.00071   1.91658
   A35        1.85704  -0.00011   0.00072   0.00000   0.00072   1.85776
   A36        2.31527  -0.00025  -0.00356   0.00000  -0.00354   2.31173
   A37        2.13856  -0.00003   0.00335   0.00000   0.00333   2.14189
   A38        1.82909   0.00029   0.00025   0.00000   0.00025   1.82935
   A39        1.91306  -0.00018  -0.00013   0.00000  -0.00013   1.91293
   A40        2.26204  -0.00027  -0.00019   0.00000  -0.00019   2.26185
   A41        2.10783   0.00043   0.00026   0.00000   0.00026   2.10808
   A42        1.89968   0.00007   0.00031   0.00000   0.00031   1.90000
   A43        2.18794   0.00004   0.00049   0.00000   0.00049   2.18843
   A44        2.19540  -0.00012  -0.00087   0.00000  -0.00087   2.19452
   A45        1.91346   0.00017  -0.00010   0.00000  -0.00010   1.91336
   A46        2.18208  -0.00010  -0.00028   0.00000  -0.00029   2.18179
   A47        2.18730  -0.00007   0.00044   0.00000   0.00044   2.18774
   A48        1.86946  -0.00036  -0.00036   0.00000  -0.00036   1.86910
   A49        2.14380   0.00153  -0.00327   0.00000  -0.00322   2.14058
   A50        2.24731  -0.00120   0.00415   0.00000   0.00410   2.25141
   A51        1.94143   0.00001   0.00015   0.00000   0.00015   1.94158
   A52        1.94096   0.00010  -0.00024   0.00000  -0.00023   1.94072
   A53        1.92313  -0.00006   0.00011   0.00000   0.00010   1.92322
   A54        1.89037  -0.00005   0.00013   0.00000   0.00015   1.89051
   A55        1.88116   0.00002  -0.00021   0.00000  -0.00022   1.88093
   A56        1.88476  -0.00003   0.00007   0.00000   0.00006   1.88483
   A57        1.97716  -0.00104  -0.00307   0.00000  -0.00312   1.97404
   A58        1.90474   0.00022  -0.00014   0.00000  -0.00013   1.90461
   A59        1.90239   0.00047   0.00149   0.00000   0.00151   1.90389
   A60        1.90883   0.00034   0.00017   0.00000   0.00018   1.90901
   A61        1.91051   0.00022   0.00158   0.00000   0.00159   1.91210
   A62        1.85630  -0.00014   0.00018   0.00000   0.00017   1.85648
   A63        2.31925  -0.00066  -0.00352   0.00000  -0.00356   2.31569
   A64        2.13407   0.00082   0.00429   0.00000   0.00433   2.13840
   A65        1.82986  -0.00016  -0.00077   0.00000  -0.00077   1.82909
   A66        1.90419   0.00218   0.00325   0.00000   0.00325   1.90744
   A67        2.26021  -0.00109  -0.00370   0.00000  -0.00370   2.25651
   A68        2.11878  -0.00109   0.00043   0.00000   0.00043   2.11920
   A69        1.90463  -0.00072  -0.00088   0.00000  -0.00088   1.90374
   A70        2.18983   0.00001   0.00002   0.00000   0.00002   2.18985
   A71        2.18866   0.00070   0.00082   0.00000   0.00082   2.18949
   A72        1.90230   0.00173   0.00289   0.00000   0.00288   1.90519
   A73        2.19701  -0.00071  -0.00288   0.00000  -0.00288   2.19413
   A74        2.18368  -0.00102  -0.00004   0.00000  -0.00004   2.18365
   A75        1.88379  -0.00303  -0.00449   0.00000  -0.00448   1.87931
   A76        2.17650   0.00216  -0.01242   0.00000  -0.01247   2.16402
   A77        2.22094   0.00088   0.01644   0.00000   0.01650   2.23743
   A78        1.79169  -0.00017  -0.00227   0.00000  -0.00222   1.78947
   A79        1.98489   0.00081   0.00530   0.00000   0.00526   1.99015
   A80        2.05942  -0.00081   0.00094   0.00000   0.00089   2.06031
   A81        1.94831   0.00054   0.00504   0.00000   0.00509   1.95340
   A82        2.13391  -0.00034   0.00197   0.00000   0.00198   2.13589
   A83        2.10735   0.00059  -0.00162   0.00000  -0.00162   2.10573
   A84        2.04159  -0.00023  -0.00025   0.00000  -0.00026   2.04133
   A85        2.38371  -0.00067   0.00191   0.00000   0.00192   2.38563
   A86        2.14245   0.00079   0.00476   0.00000   0.00479   2.14724
   A87        2.07037  -0.00064  -0.00248   0.00000  -0.00249   2.06788
   A88        2.06858  -0.00011  -0.00224   0.00000  -0.00225   2.06632
   A89        1.99258  -0.00051   0.00297   0.00000   0.00299   1.99556
   A90        1.89223   0.00111   0.00515   0.00000   0.00516   1.89739
   A91        1.90416  -0.00020  -0.00274   0.00000  -0.00275   1.90140
   A92        1.82204  -0.00082  -0.00563   0.00000  -0.00563   1.81641
   A93        1.94149   0.00056   0.00023   0.00000   0.00023   1.94172
   A94        1.90804  -0.00012   0.00008   0.00000   0.00008   1.90813
   A95        2.10566   0.00158   0.00295   0.00000   0.00300   2.10867
   A96        2.01955   0.00034  -0.00086   0.00000  -0.00083   2.01872
   A97        2.15374  -0.00186  -0.00061   0.00000  -0.00058   2.15315
   A98        1.89188  -0.00081   0.01368   0.00000   0.01370   1.90558
   A99        2.06428   0.00047  -0.00024   0.00000  -0.00024   2.06405
   A100       2.15502  -0.00128   0.00136   0.00000   0.00137   2.15639
   A101       2.04727   0.00084   0.00010   0.00000   0.00011   2.04738
   A102       1.89926  -0.00018  -0.00073   0.00000  -0.00073   1.89853
   A103       1.91306   0.00012  -0.00044   0.00000  -0.00044   1.91261
   A104       1.91690  -0.00057  -0.00130   0.00000  -0.00130   1.91561
   A105       1.89580   0.00029   0.00004   0.00000   0.00004   1.89583
   A106       1.91571   0.00047   0.00052   0.00000   0.00052   1.91623
   A107       1.92282  -0.00012   0.00190   0.00000   0.00190   1.92471
   A108       1.90214  -0.00008   0.00038   0.00000   0.00038   1.90252
   A109       1.90577   0.00020  -0.00034   0.00000  -0.00034   1.90543
   A110       1.97720   0.00003  -0.00016   0.00000  -0.00016   1.97704
   A111       1.87439  -0.00005  -0.00006   0.00000  -0.00006   1.87433
   A112       1.89469   0.00001   0.00000   0.00000   0.00000   1.89469
   A113       1.90689  -0.00011   0.00020   0.00000   0.00020   1.90710
   A114       1.83753  -0.00012  -0.00050   0.00000  -0.00050   1.83703
   A115       1.93360   0.00014  -0.00068   0.00000  -0.00068   1.93291
   A116       1.92316  -0.00003   0.00008   0.00000   0.00008   1.92324
   A117       1.87587   0.00017   0.00024   0.00000   0.00024   1.87611
   A118       1.90407   0.00001   0.00006   0.00000   0.00006   1.90414
   A119       1.98302  -0.00016   0.00073   0.00000   0.00073   1.98375
   A120       1.92362  -0.00040  -0.00144   0.00000  -0.00144   1.92218
   A121       1.92018   0.00020   0.00078   0.00000   0.00078   1.92096
   A122       2.04010   0.00073   0.00079   0.00000   0.00079   2.04089
   A123       1.85748   0.00008   0.00015   0.00000   0.00015   1.85763
   A124       1.85188   0.00001  -0.00049   0.00000  -0.00049   1.85140
   A125       1.86080  -0.00068   0.00016   0.00000   0.00016   1.86096
   A126       2.38121  -0.00742  -0.01515   0.00000  -0.01515   2.36607
   A127       2.06311   0.00630   0.01349   0.00000   0.01351   2.07662
   A128       2.07841   0.00131   0.00367   0.00000   0.00369   2.08211
   A129       2.14166  -0.00761  -0.01736   0.00000  -0.01734   2.12432
   A130       2.09461   0.00161   0.00379   0.00000   0.00380   2.09841
   A131       2.09580  -0.00182  -0.00549   0.00000  -0.00547   2.09033
   A132       2.08227  -0.00037  -0.00035   0.00000  -0.00034   2.08193
   A133       1.93055   0.00000   0.00022   0.00000   0.00022   1.93077
   A134       1.93548   0.00003  -0.00016   0.00000  -0.00016   1.93532
   A135       1.94924   0.00011   0.00028   0.00000   0.00028   1.94952
   A136       1.88062  -0.00002  -0.00024   0.00000  -0.00024   1.88037
   A137       1.88172  -0.00006  -0.00001   0.00000  -0.00001   1.88171
   A138       1.88373  -0.00007  -0.00010   0.00000  -0.00010   1.88362
   A139       1.79320  -0.00185   0.00915   0.00000   0.00913   1.80233
   A140       1.66466  -0.00194   0.02954   0.00000   0.02958   1.69425
   A141       1.60119  -0.00046   0.00856   0.00000   0.00858   1.60977
   A142       1.66117   0.00187  -0.00167   0.00000  -0.00168   1.65949
   A143       2.82521   0.00379  -0.03888   0.00000  -0.03888   2.78633
   A144       1.49552  -0.00036  -0.00092   0.00000  -0.00098   1.49454
   A145       1.47928  -0.00120  -0.03452   0.00000  -0.03451   1.44477
   A146       1.52569   0.00264  -0.00818   0.00000  -0.00806   1.51764
   A147       1.64631   0.00033   0.00226   0.00000   0.00227   1.64858
   A148       1.34971   0.00490  -0.00409   0.00000  -0.00408   1.34562
   A149       1.57968  -0.00267  -0.00039   0.00000  -0.00027   1.57940
   A150       1.42326   0.00055   0.00575   0.00000   0.00577   1.42903
   A151       1.61133  -0.00259  -0.01483   0.00000  -0.01478   1.59655
   A152       3.01798  -0.00097  -0.00854   0.00000  -0.00847   3.00950
   A153       3.27249  -0.00305  -0.02537   0.00000  -0.02538   3.24711
   A154       3.26236   0.00141   0.00689   0.00000   0.00690   3.26926
   A155       3.18113  -0.00098   0.02866   0.00000   0.02862   3.20975
   A156       3.26899  -0.00024  -0.01595   0.00000  -0.01599   3.25301
   A157       3.23784  -0.00248   0.00683   0.00000   0.00680   3.24463
    D1        1.06978  -0.00005  -0.00026   0.00000  -0.00025   1.06953
    D2       -3.09561  -0.00001   0.00094   0.00000   0.00094  -3.09466
    D3       -1.04623  -0.00003   0.00048   0.00000   0.00049  -1.04574
    D4       -1.03802   0.00001  -0.00050   0.00000  -0.00050  -1.03852
    D5        1.07978   0.00005   0.00070   0.00000   0.00069   1.08047
    D6        3.12916   0.00003   0.00024   0.00000   0.00023   3.12939
    D7       -3.12701  -0.00002  -0.00018   0.00000  -0.00018  -3.12720
    D8       -1.00921   0.00002   0.00101   0.00000   0.00101  -1.00820
    D9        1.04017   0.00000   0.00055   0.00000   0.00055   1.04072
   D10       -1.20094  -0.00003   0.00078   0.00000   0.00078  -1.20015
   D11        0.94378  -0.00008   0.00063   0.00000   0.00063   0.94441
   D12        2.99810  -0.00006   0.00081   0.00000   0.00081   2.99891
   D13        2.95651  -0.00001  -0.00016   0.00000  -0.00016   2.95635
   D14       -1.18195  -0.00005  -0.00031   0.00000  -0.00031  -1.18226
   D15        0.87236  -0.00003  -0.00014   0.00000  -0.00013   0.87223
   D16        0.92153   0.00000   0.00009   0.00000   0.00009   0.92162
   D17        3.06625  -0.00004  -0.00006   0.00000  -0.00006   3.06618
   D18       -1.16262  -0.00002   0.00012   0.00000   0.00011  -1.16251
   D19       -0.49085  -0.00013   0.00633   0.00000   0.00632  -0.48453
   D20        2.68134  -0.00052  -0.00047   0.00000  -0.00050   2.68084
   D21       -2.66299   0.00006   0.00637   0.00000   0.00638  -2.65662
   D22        0.50920  -0.00034  -0.00043   0.00000  -0.00044   0.50875
   D23        1.62337   0.00004   0.00577   0.00000   0.00578   1.62915
   D24       -1.48762  -0.00035  -0.00102   0.00000  -0.00104  -1.48866
   D25       -3.04859  -0.00065  -0.00200   0.00000  -0.00198  -3.05058
   D26        0.06013  -0.00022   0.00532   0.00000   0.00535   0.06549
   D27        3.11400   0.00019   0.03109   0.00000   0.03111  -3.13807
   D28        0.00268  -0.00020   0.02441   0.00000   0.02443   0.02711
   D29       -0.14734  -0.00019  -0.04094   0.00000  -0.04091  -0.18825
   D30       -0.09790  -0.00035  -0.03843   0.00000  -0.03852  -0.13642
   D31        2.07798  -0.00035  -0.03037   0.00000  -0.03036   2.04761
   D32       -1.03433   0.00004  -0.00144   0.00000  -0.00144  -1.03576
   D33        1.08717  -0.00011  -0.00221   0.00000  -0.00221   1.08496
   D34        3.10912   0.00013  -0.00034   0.00000  -0.00034   3.10878
   D35       -3.12647   0.00003  -0.00093   0.00000  -0.00093  -3.12740
   D36       -1.00497  -0.00012  -0.00170   0.00000  -0.00170  -1.00667
   D37        1.01697   0.00012   0.00017   0.00000   0.00017   1.01715
   D38        1.07179   0.00002  -0.00112   0.00000  -0.00113   1.07066
   D39       -3.08990  -0.00013  -0.00190   0.00000  -0.00190  -3.09180
   D40       -1.06795   0.00011  -0.00002   0.00000  -0.00003  -1.06798
   D41       -0.11424  -0.00017  -0.00236   0.00000  -0.00236  -0.11659
   D42        2.99895  -0.00019   0.00003   0.00000   0.00004   2.99899
   D43       -2.23342   0.00002  -0.00120   0.00000  -0.00120  -2.23462
   D44        0.87976  -0.00001   0.00120   0.00000   0.00120   0.88096
   D45        2.02063  -0.00013  -0.00320   0.00000  -0.00319   2.01743
   D46       -1.14938  -0.00015  -0.00080   0.00000  -0.00079  -1.15017
   D47        3.11756  -0.00041  -0.00295   0.00000  -0.00294   3.11461
   D48        0.00069   0.00009  -0.00008   0.00000  -0.00008   0.00061
   D49        0.00074  -0.00038  -0.00509   0.00000  -0.00508  -0.00434
   D50       -3.11612   0.00011  -0.00222   0.00000  -0.00222  -3.11835
   D51       -3.11746   0.00036   0.00361   0.00000   0.00360  -3.11386
   D52        0.00557   0.00010  -0.00008   0.00000  -0.00008   0.00550
   D53        0.00252   0.00033   0.00537   0.00000   0.00536   0.00788
   D54        3.12556   0.00007   0.00168   0.00000   0.00168   3.12724
   D55       -0.00379   0.00030   0.00299   0.00000   0.00298  -0.00081
   D56       -2.93641   0.00063   0.00003   0.00000   0.00002  -2.93639
   D57        3.11563  -0.00016   0.00041   0.00000   0.00041   3.11603
   D58        0.18301   0.00017  -0.00255   0.00000  -0.00255   0.18046
   D59       -0.00504  -0.00016  -0.00375   0.00000  -0.00374  -0.00879
   D60        3.10945  -0.00018  -0.00146   0.00000  -0.00146   3.10800
   D61       -3.12798   0.00010  -0.00006   0.00000  -0.00007  -3.12805
   D62       -0.01348   0.00008   0.00222   0.00000   0.00222  -0.01126
   D63        0.00538  -0.00008   0.00050   0.00000   0.00050   0.00588
   D64        2.92151   0.00001   0.00247   0.00000   0.00248   2.92399
   D65       -3.10902  -0.00006  -0.00178   0.00000  -0.00178  -3.11080
   D66       -0.19289   0.00002   0.00019   0.00000   0.00020  -0.19269
   D67       -1.99376  -0.00132   0.00982   0.00000   0.00970  -1.98406
   D68        1.13940  -0.00103   0.00388   0.00000   0.00403   1.14343
   D69        2.78895  -0.00082   0.00859   0.00000   0.00857   2.79752
   D70       -0.44889   0.00165   0.00176   0.00000   0.00177  -0.44711
   D71        1.40493  -0.00114   0.00705   0.00000   0.00692   1.41185
   D72       -1.74510  -0.00085   0.00110   0.00000   0.00125  -1.74385
   D73       -0.09555  -0.00064   0.00581   0.00000   0.00579  -0.08976
   D74        2.94980   0.00184  -0.00101   0.00000  -0.00101   2.94880
   D75       -1.05788  -0.00002  -0.00213   0.00000  -0.00215  -1.06003
   D76        3.09421   0.00010  -0.00016   0.00000  -0.00017   3.09403
   D77        1.07366  -0.00010  -0.00112   0.00000  -0.00113   1.07252
   D78        1.05080   0.00000  -0.00202   0.00000  -0.00202   1.04878
   D79       -1.08029   0.00012  -0.00006   0.00000  -0.00004  -1.08034
   D80       -3.10084  -0.00009  -0.00101   0.00000  -0.00101  -3.10185
   D81        3.14016  -0.00001  -0.00203   0.00000  -0.00203   3.13813
   D82        1.00906   0.00011  -0.00006   0.00000  -0.00005   1.00901
   D83       -1.01149  -0.00010  -0.00102   0.00000  -0.00101  -1.01250
   D84        0.09433   0.00011   0.00435   0.00000   0.00435   0.09869
   D85       -3.05190   0.00005   0.00845   0.00000   0.00846  -3.04343
   D86        2.22315  -0.00007   0.00219   0.00000   0.00219   2.22534
   D87       -0.92308  -0.00014   0.00629   0.00000   0.00630  -0.91678
   D88       -2.03267   0.00007   0.00340   0.00000   0.00340  -2.02927
   D89        1.10428   0.00000   0.00750   0.00000   0.00751   1.11179
   D90        3.13303   0.00031   0.00624   0.00000   0.00626   3.13929
   D91       -0.01339  -0.00003   0.00241   0.00000   0.00240  -0.01098
   D92       -0.00451   0.00036   0.00266   0.00000   0.00266  -0.00185
   D93        3.13226   0.00003  -0.00117   0.00000  -0.00119   3.13107
   D94       -3.13555  -0.00022  -0.00556   0.00000  -0.00557  -3.14112
   D95        0.01828  -0.00014  -0.00287   0.00000  -0.00288   0.01541
   D96        0.00253  -0.00027  -0.00245   0.00000  -0.00246   0.00007
   D97       -3.12682  -0.00019   0.00024   0.00000   0.00024  -3.12658
   D98        0.00496  -0.00034  -0.00195   0.00000  -0.00195   0.00301
   D99        3.08326  -0.00008  -0.00802   0.00000  -0.00809   3.07517
   D100      -3.13227  -0.00004   0.00154   0.00000   0.00156  -3.13071
   D101      -0.05397   0.00023  -0.00453   0.00000  -0.00458  -0.05855
   D102       0.00047   0.00007   0.00134   0.00000   0.00134   0.00181
   D103      -3.12080  -0.00021   0.00280   0.00000   0.00280  -3.11800
   D104       3.12983  -0.00001  -0.00136   0.00000  -0.00136   3.12847
   D105       0.00856  -0.00030   0.00011   0.00000   0.00010   0.00866
   D106      -0.00329   0.00016   0.00036   0.00000   0.00036  -0.00293
   D107      -3.07951  -0.00016   0.00827   0.00000   0.00824  -3.07126
   D108       3.11818   0.00045  -0.00113   0.00000  -0.00113   3.11705
   D109       0.04196   0.00013   0.00677   0.00000   0.00675   0.04871
   D110       0.31823   0.00092   0.00096   0.00000   0.00097   0.31920
   D111      -2.79636   0.00032   0.01417   0.00000   0.01421  -2.78214
   D112       1.90322   0.00051   0.00891   0.00000   0.00891   1.91213
   D113      -2.95076   0.00116   0.01691   0.00000   0.01695  -2.93381
   D114      -1.33507  -0.00163   0.00487   0.00000   0.00480  -1.33027
   D115      -2.89903   0.00111  -0.00757   0.00000  -0.00756  -2.90660
   D116       0.26956   0.00051   0.00564   0.00000   0.00569   0.27525
   D117      -1.31405   0.00069   0.00038   0.00000   0.00039  -1.31366
   D118       0.11516   0.00135   0.00838   0.00000   0.00842   0.12358
   D119       1.73085  -0.00144  -0.00366   0.00000  -0.00372   1.72712
   D120       0.09188   0.00075   0.02269   0.00000   0.02269   0.11457
   D121      -2.15303   0.00138   0.01980   0.00000   0.01984  -2.13319
   D122      -0.01044  -0.00059   0.01873   0.00000   0.01870   0.00826
   D123       3.10470  -0.00001   0.00573   0.00000   0.00568   3.11038
   D124      -1.61898  -0.00001   0.00734   0.00000   0.00737  -1.61161
   D125      -3.02087  -0.00106   0.00243   0.00000   0.00244  -3.01843
   D126       1.65197   0.00100   0.01757   0.00000   0.01754   1.66951
   D127      -2.11026  -0.00040   0.01648   0.00000   0.01646  -2.09380
   D128       1.00488   0.00018   0.00348   0.00000   0.00344   1.00832
   D129       2.56438   0.00019   0.00509   0.00000   0.00513   2.56952
   D130       1.16249  -0.00087   0.00019   0.00000   0.00020   1.16270
   D131      -0.44785   0.00119   0.01532   0.00000   0.01530  -0.43255
   D132       0.89027  -0.00171  -0.00652   0.00000  -0.00650   0.88378
   D133      -2.28012  -0.00117  -0.00191   0.00000  -0.00189  -2.28200
   D134       0.09431  -0.00037   0.00841   0.00000   0.00842   0.10273
   D135      -3.11245   0.00023   0.00915   0.00000   0.00915  -3.10330
   D136      -3.01951  -0.00090   0.00398   0.00000   0.00399  -3.01552
   D137       0.05691  -0.00031   0.00471   0.00000   0.00472   0.06164
   D138      -1.11666  -0.00028  -0.00113   0.00000  -0.00113  -1.11779
   D139       0.92595  -0.00028  -0.00118   0.00000  -0.00118   0.92477
   D140       3.05533  -0.00026  -0.00128   0.00000  -0.00128   3.05405
   D141       1.99761   0.00023   0.00328   0.00000   0.00328   2.00088
   D142      -2.24296   0.00024   0.00322   0.00000   0.00322  -2.23974
   D143      -0.11358   0.00026   0.00312   0.00000   0.00312  -0.11046
   D144       3.09188  -0.00122  -0.02985   0.00000  -0.02985   3.06202
   D145       1.30028   0.00061  -0.03841   0.00000  -0.03839   1.26188
   D146      -1.52402  -0.00319   0.00063   0.00000   0.00064  -1.52338
   D147      -0.18899   0.00181  -0.00324   0.00000  -0.00323  -0.19222
   D148      -1.59664   0.00062   0.00855   0.00000   0.00854  -1.58810
   D149       0.42599   0.00004   0.00672   0.00000   0.00671   0.43270
   D150       2.50244   0.00042   0.00822   0.00000   0.00822   2.51066
   D151       1.61005   0.00004   0.00783   0.00000   0.00783   1.61788
   D152      -2.65050  -0.00054   0.00599   0.00000   0.00600  -2.64451
   D153      -0.57405  -0.00015   0.00750   0.00000   0.00750  -0.56655
   D154       0.70157  -0.00006   0.00050   0.00000   0.00053   0.70210
   D155      -2.53554   0.00061   0.02047   0.00000   0.02048  -2.51506
   D156      -1.36154  -0.00062  -0.00370   0.00000  -0.00369  -1.36523
   D157       1.68453   0.00006   0.01627   0.00000   0.01626   1.70080
   D158       2.86578  -0.00028  -0.00069   0.00000  -0.00068   2.86510
   D159      -0.37134   0.00040   0.01927   0.00000   0.01928  -0.35206
   D160       0.87814  -0.00021  -0.00957   0.00000  -0.00954   0.86860
   D161      -2.16034  -0.00108  -0.03113   0.00000  -0.03109  -2.19143
   D162       0.02159  -0.00049  -0.01229   0.00000  -0.01230   0.00929
   D163      -2.91964  -0.00079  -0.01983   0.00000  -0.01984  -2.93948
   D164       3.06474   0.00042   0.00843   0.00000   0.00844   3.07317
   D165       0.12351   0.00012   0.00088   0.00000   0.00089   0.12440
   D166      -2.64438  -0.00009   0.00978   0.00000   0.00970  -2.63468
   D167       0.54627  -0.00097   0.01457   0.00000   0.01458   0.56085
   D168      -1.13634  -0.00032   0.01294   0.00000   0.01293  -1.12340
   D169       2.11706  -0.00293   0.01744   0.00000   0.01752   2.13458
   D170      -2.92372   0.00009   0.00625   0.00000   0.00625  -2.91746
   D171      -0.85279   0.00041   0.00561   0.00000   0.00561  -0.84718
   D172       1.26203  -0.00002   0.00685   0.00000   0.00685   1.26888
   D173       0.41643  -0.00016  -0.00119   0.00000  -0.00119   0.41524
   D174       2.48736   0.00016  -0.00183   0.00000  -0.00183   2.48553
   D175      -1.68101  -0.00028  -0.00059   0.00000  -0.00059  -1.68160
   D176       1.08669   0.00008  -0.00146   0.00000  -0.00146   1.08522
   D177       3.12971   0.00006  -0.00168   0.00000  -0.00168   3.12803
   D178      -1.02882  -0.00015  -0.00022   0.00000  -0.00022  -1.02904
   D179      -0.91219   0.00006  -0.00064   0.00000  -0.00064  -0.91283
   D180       1.13083   0.00004  -0.00085   0.00000  -0.00085   1.12998
   D181      -3.02770  -0.00017   0.00060   0.00000   0.00060  -3.02709
   D182      -3.02054   0.00003  -0.00134   0.00000  -0.00134  -3.02189
   D183      -0.97752   0.00001  -0.00155   0.00000  -0.00155  -0.97907
   D184       1.14714  -0.00019  -0.00010   0.00000  -0.00010   1.14704
   D185      -3.06073   0.00007   0.00099   0.00000   0.00099  -3.05974
   D186      -0.97525   0.00007   0.00072   0.00000   0.00072  -0.97453
   D187       1.12655   0.00007   0.00066   0.00000   0.00066   1.12722
   D188      -1.05154  -0.00009   0.00047   0.00000   0.00047  -1.05107
   D189       1.03394  -0.00009   0.00019   0.00000   0.00019   1.03414
   D190       3.13575  -0.00009   0.00014   0.00000   0.00014   3.13589
   D191       1.04090   0.00002   0.00128   0.00000   0.00128   1.04218
   D192       3.12638   0.00002   0.00101   0.00000   0.00101   3.12739
   D193      -1.05500   0.00002   0.00096   0.00000   0.00096  -1.05405
   D194      -2.60178  -0.00129  -0.02027   0.00000  -0.02023  -2.62201
   D195       0.54189   0.00110  -0.00476   0.00000  -0.00479   0.53710
   D196       1.52863  -0.00127  -0.01853   0.00000  -0.01849   1.51014
   D197      -1.61088   0.00112  -0.00301   0.00000  -0.00305  -1.61394
   D198      -0.44639  -0.00107  -0.01855   0.00000  -0.01851  -0.46490
   D199       2.69728   0.00132  -0.00304   0.00000  -0.00307   2.69420
   D200      -3.02517  -0.00774  -0.01058   0.00000  -0.01056  -3.03573
   D201       0.11426  -0.01021  -0.02634   0.00000  -0.02636   0.08791
   D202      -3.03881  -0.00476  -0.07599   0.00000  -0.07595  -3.11477
   D203      -1.24864  -0.00645  -0.06740   0.00000  -0.06739  -1.31603
   D204       1.57851  -0.00260  -0.10559   0.00000  -0.10561   1.47290
   D205       0.22863  -0.00741  -0.10146   0.00000  -0.10149   0.12714
   D206       0.02381  -0.00108  -0.00422   0.00000  -0.00427   0.01955
   D207       3.00908  -0.00543  -0.01840   0.00000  -0.01844   2.99064
   D208      -3.11561   0.00140   0.01152   0.00000   0.01157  -3.10404
   D209      -0.13034  -0.00295  -0.00265   0.00000  -0.00261  -0.13295
         Item               Value     Threshold  Converged?
 Maximum Force            0.013357     0.000450     NO 
 RMS     Force            0.001623     0.000300     NO 
 Maximum Displacement     0.717356     0.001800     NO 
 RMS     Displacement     0.089256     0.001200     NO 
 Predicted change in Energy=-7.912092D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.671182    1.124502    0.997414
      2          6           0       -6.117400    0.017382    0.019325
      3          6           0       -5.143584   -1.177949   -0.025455
      4          6           0       -3.795656   -0.844009   -0.660090
      5          8           0       -3.650507    0.061503   -1.529283
      6          8           0       -2.767947   -1.612409   -0.242009
      7          6           0       -2.633342    4.870436   -1.544754
      8          6           0       -1.350098    4.910878   -2.401657
      9          6           0       -0.455629    3.720767   -2.172547
     10          6           0       -0.506074    2.672841   -1.266020
     11          7           0        0.679918    3.460370   -2.960354
     12          6           0        1.261760    2.292134   -2.528860
     13          7           0        0.565061    1.796465   -1.499289
     14          6           0        4.430656    3.452336    2.515392
     15          6           0        4.777070    1.958630    2.684968
     16          6           0        3.851765    1.047130    1.922638
     17          6           0        2.821481    1.289194    1.026749
     18          7           0        3.914337   -0.353861    2.028137
     19          6           0        2.951757   -0.908473    1.219768
     20          7           0        2.280676    0.068821    0.602922
     21          1           0       -4.699182    1.536664    0.696774
     22          1           0       -5.586988    0.736883    2.023812
     23          1           0       -6.394376    1.949823    1.013074
     24          1           0       -7.112653   -0.348822    0.308637
     25          1           0       -6.203635    0.437874   -0.989968
     26          1           0       -4.964726   -1.586402    0.977368
     27          1           0       -5.582093   -1.993137   -0.621763
     28          1           0       -3.222865    3.971550   -1.759863
     29          1           0       -3.256739    5.746408   -1.755996
     30          1           0       -2.395267    4.878339   -0.473798
     31          1           0       -1.631412    4.953440   -3.464789
     32          1           0       -0.798185    5.839021   -2.188010
     33          1           0       -1.226571    2.468751   -0.492584
     34          1           0        1.001389    4.031066   -3.732025
     35          1           0        2.131902    1.834852   -2.970680
     36          1           0        4.499435    3.759514    1.464549
     37          1           0        3.415879    3.666914    2.871501
     38          1           0        5.128862    4.070113    3.090684
     39          1           0        4.745063    1.700190    3.754221
     40          1           0        5.813761    1.790035    2.356019
     41          1           0        2.434488    2.228428    0.670549
     42          1           0        4.556140   -0.870484    2.616033
     43          1           0        2.750760   -1.961332    1.112733
     44          8           0       -0.836901   -0.862194   -1.494811
     45          1           0       -1.292016   -0.250858   -2.116216
     46          1           0       -1.775628   -1.274653   -0.784942
     47          6           0        2.826239   -1.854359   -2.345201
     48          8           0        2.141554   -0.805742   -2.141822
     49          7           0        2.272734   -3.102916   -2.333690
     50          6           0        0.834066   -3.335974   -2.212271
     51          6           0        0.340181   -3.502852   -0.769432
     52          8           0        0.801512   -2.771407    0.167690
     53          7           0       -0.661031   -4.396198   -0.592200
     54          1           0        0.301047   -2.446804   -2.575922
     55          1           0        0.560444   -4.200028   -2.828217
     56          1           0        2.880422   -3.902071   -2.469842
     57          1           0       -1.009115   -4.894637   -1.403917
     58          6           0       -1.432658   -4.518847    0.659902
     59          1           0       -2.011121   -5.446377    0.627505
     60          1           0       -0.745848   -4.564704    1.511226
     61          1           0       -2.109612   -3.662522    0.763471
     62          6           0        4.310695   -1.762705   -2.645819
     63          1           0        4.450523   -1.235029   -3.596499
     64          1           0        4.799285   -1.168545   -1.866833
     65          1           0        4.799341   -2.740053   -2.714620
     66          6           0       -1.824669    0.125469    4.538008
     67          1           0       -1.986880   -0.954126    4.685241
     68          1           0       -2.671327    0.615499    5.036824
     69          6           0       -1.895011    0.490225    3.037240
     70          1           0       -2.895036    0.262990    2.638763
     71          1           0       -1.746019    1.567906    2.904866
     72          8           0       -0.507114    0.405320    1.061121
     73          6           0       -0.903993   -0.203892    2.111058
     74          7           0       -0.483211   -1.454630    2.409505
     75          1           0       -0.836647   -1.928317    3.229261
     76          1           0        0.077041   -1.980336    1.727940
     77          6           0       -0.511991    0.565353    5.221752
     78          1           0       -0.385019    1.653566    5.151195
     79          1           0       -0.516393    0.297713    6.285430
     80          1           0        0.364833    0.094102    4.758357
     81         29           0        0.687389   -0.093056   -0.617741
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0943582      0.0773366      0.0704151
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5090.8026241640 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33548 LenP2D=  121309.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.46D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Lowest energy guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999676    0.025441    0.000271   -0.001064 Ang=   2.92 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998954   -0.045638   -0.001361    0.002312 Ang=  -5.24 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48567208     A.U. after   14 cycles
            NFock= 14  Conv=0.33D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33548 LenP2D=  121309.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000093606    0.000069213    0.000041100
      3        6          -0.000206155    0.000086172   -0.000048405
      4        6           0.000773456   -0.000215497   -0.000601264
      5        8          -0.000174923    0.000256019    0.000380056
      6        8          -0.003218355   -0.001536442    0.000179054
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000039973    0.000026481   -0.000072817
      9        6           0.000307503    0.000000476    0.000166162
     10        6          -0.000227379   -0.000398567   -0.000384967
     11        7           0.000144475   -0.000068069   -0.000196832
     12        6          -0.000359222    0.000020707    0.000193999
     13        7           0.000517145   -0.001298227   -0.001322305
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000108473    0.000120384    0.000132728
     16        6          -0.000133884    0.000083522    0.000376281
     17        6          -0.001281683    0.001912544    0.000593119
     18        7          -0.000612700   -0.000175386    0.000117934
     19        6          -0.000651303   -0.000833593    0.000314560
     20        7           0.002661940   -0.005574635   -0.003425500
     21        1          -0.000008865    0.000041335    0.000062747
     22        1          -0.000068603   -0.000025883   -0.000091727
     23        1           0.000009613   -0.000053656   -0.000004395
     24        1           0.000029539   -0.000031765   -0.000024621
     25        1           0.000018577   -0.000001861   -0.000022242
     26        1          -0.000022235    0.000020649   -0.000028931
     27        1           0.000026951   -0.000004136   -0.000053312
     28        1          -0.000031208    0.000036143    0.000078635
     29        1          -0.000070841   -0.000025471   -0.000034959
     30        1           0.000033949    0.000033937    0.000012075
     31        1          -0.000077439    0.000024318   -0.000051906
     32        1          -0.000061121    0.000011881    0.000045438
     33        1           0.000187738    0.000000931    0.000043028
     34        1           0.000037990    0.000003204    0.000003030
     35        1           0.000006742   -0.000009769   -0.000048823
     36        1           0.000017015   -0.000028801   -0.000011984
     37        1          -0.000004931   -0.000048678   -0.000000515
     38        1           0.000010486    0.000033199    0.000002254
     39        1           0.000025212   -0.000011114    0.000000075
     40        1          -0.000013933    0.000091841   -0.000004006
     41        1           0.000141278    0.000174650    0.000018870
     42        1          -0.000125678   -0.000138237    0.000129299
     43        1          -0.000052303    0.000012685   -0.000184884
     44        8          -0.001502619   -0.004949933   -0.004239388
     45        1          -0.000104849    0.000689020    0.000603236
     46        1           0.005393897    0.003475755    0.001542770
     47        6          -0.000233044   -0.001153668   -0.000510634
     48        8          -0.001170804    0.001749873   -0.001804825
     49        7          -0.000172581    0.000267699    0.000021424
     50        6           0.000346940   -0.000110654   -0.000039561
     51        6           0.000994039   -0.001421213    0.000759648
     52        8          -0.001166315    0.002271753    0.000216967
     53        7           0.000036596   -0.000229941    0.000054144
     54        1           0.000362409   -0.000159287   -0.000013478
     55        1           0.000066655   -0.000093310   -0.000041954
     56        1          -0.000106994   -0.000111251    0.000077872
     57        1          -0.000101744   -0.000003576   -0.000019294
     58        6          -0.000244283   -0.000092013   -0.000096506
     59        1           0.000058059    0.000043529   -0.000057519
     60        1           0.000150792   -0.000263524    0.000017782
     61        1          -0.000251932   -0.000212463    0.000101183
     62        6          -0.000227221    0.000294542    0.000209720
     63        1           0.000066130    0.000007859    0.000015294
     64        1          -0.000090308    0.000001052   -0.000023036
     65        1          -0.000056286   -0.000018437    0.000030219
     66        6           0.000204272   -0.000100167    0.000027214
     67        1          -0.000004208    0.000032069    0.000051489
     68        1          -0.000011443    0.000058084    0.000096078
     69        6           0.000372650    0.000108906    0.000122189
     70        1           0.000046642    0.000023365    0.000076975
     71        1          -0.000069153    0.000287029   -0.000135304
     72        8           0.002099429    0.000592051    0.001292612
     73        6          -0.000647848   -0.002224358   -0.000132702
     74        7          -0.001348005    0.001124081   -0.000893982
     75        1          -0.000090259   -0.000006556    0.000044229
     76        1           0.002746906    0.000556478   -0.000056224
     77        6           0.000055241    0.000037788    0.000064211
     78        1          -0.000011304    0.000006633   -0.000002177
     79        1          -0.000019529   -0.000004122    0.000004904
     80        1          -0.000048288    0.000021915   -0.000014788
     81       29          -0.002887555    0.006711043    0.006384371
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006711043 RMS     0.001118184

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004420024 RMS     0.000669521
 Search for a local minimum.
 Step number   4 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    3    2    4
 ITU=  0 -1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00252   0.00393   0.00461   0.00481   0.00548
     Eigenvalues ---    0.00550   0.00686   0.00690   0.00716   0.00721
     Eigenvalues ---    0.00919   0.01009   0.01103   0.01150   0.01289
     Eigenvalues ---    0.01303   0.01370   0.01378   0.01412   0.01568
     Eigenvalues ---    0.01588   0.01602   0.01671   0.01750   0.01820
     Eigenvalues ---    0.01831   0.01935   0.01944   0.02034   0.02114
     Eigenvalues ---    0.02119   0.02181   0.02189   0.02279   0.02282
     Eigenvalues ---    0.02291   0.02334   0.02366   0.02431   0.02788
     Eigenvalues ---    0.03146   0.03193   0.03261   0.03383   0.03425
     Eigenvalues ---    0.03551   0.03638   0.03770   0.03970   0.04163
     Eigenvalues ---    0.04331   0.04702   0.04759   0.05111   0.05182
     Eigenvalues ---    0.05198   0.05359   0.05383   0.05388   0.05403
     Eigenvalues ---    0.05420   0.05437   0.05478   0.05479   0.05524
     Eigenvalues ---    0.05529   0.06317   0.06518   0.06902   0.06928
     Eigenvalues ---    0.07431   0.07492   0.07596   0.07680   0.08306
     Eigenvalues ---    0.08314   0.08487   0.08847   0.09139   0.09416
     Eigenvalues ---    0.09439   0.09540   0.09685   0.10080   0.10085
     Eigenvalues ---    0.10203   0.10652   0.11678   0.12197   0.12343
     Eigenvalues ---    0.12674   0.12709   0.12880   0.12906   0.13237
     Eigenvalues ---    0.13310   0.13736   0.13907   0.15182   0.15822
     Eigenvalues ---    0.15985   0.15985   0.15991   0.15992   0.15995
     Eigenvalues ---    0.15997   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16018   0.16172   0.16675   0.18125   0.19706
     Eigenvalues ---    0.20176   0.21428   0.21880   0.21948   0.22012
     Eigenvalues ---    0.22078   0.22102   0.22255   0.22349   0.22439
     Eigenvalues ---    0.22740   0.22905   0.23469   0.23778   0.24306
     Eigenvalues ---    0.24653   0.24867   0.24919   0.24939   0.24969
     Eigenvalues ---    0.24993   0.24997   0.25533   0.27967   0.28019
     Eigenvalues ---    0.28103   0.28154   0.28185   0.28229   0.28258
     Eigenvalues ---    0.29503   0.30027   0.30703   0.31661   0.31693
     Eigenvalues ---    0.33505   0.33557   0.33607   0.33619   0.33631
     Eigenvalues ---    0.33631   0.33635   0.33658   0.33737   0.33749
     Eigenvalues ---    0.33898   0.33904   0.33922   0.33930   0.33952
     Eigenvalues ---    0.33956   0.34008   0.34018   0.34029   0.34038
     Eigenvalues ---    0.34040   0.34060   0.34097   0.34107   0.34153
     Eigenvalues ---    0.34164   0.34171   0.34181   0.34267   0.34269
     Eigenvalues ---    0.34275   0.34391   0.35023   0.35036   0.36272
     Eigenvalues ---    0.36286   0.36362   0.36392   0.39283   0.39518
     Eigenvalues ---    0.40463   0.42387   0.42562   0.45212   0.45292
     Eigenvalues ---    0.45426   0.45443   0.45604   0.45618   0.45653
     Eigenvalues ---    0.45866   0.49016   0.49332   0.49461   0.49561
     Eigenvalues ---    0.53641   0.54489   0.54762   0.55049   0.55458
     Eigenvalues ---    0.71654   0.73969   0.75478   0.758301000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.41841224D-03 EMin= 2.29978240D-03
 Quartic linear search produced a step of  0.00720.
 Maximum step size (   0.252) exceeded in Quadratic search.
    -- Step size scaled by   0.766
 Iteration  1 RMS(Cart)=  0.14837780 RMS(Int)=  0.00616304
 Iteration  2 RMS(Cart)=  0.01913657 RMS(Int)=  0.00019511
 Iteration  3 RMS(Cart)=  0.00025925 RMS(Int)=  0.00016814
 Iteration  4 RMS(Cart)=  0.00000010 RMS(Int)=  0.00016814
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00000   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296  -0.00009   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00010   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00004   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443  -0.00003   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00002   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537  -0.00003   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248  -0.00009   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00009   0.00000   0.00000   0.00000   4.71564
    R1        2.91624   0.00003   0.00000  -0.00104  -0.00111   2.91512
    R2        2.07444  -0.00002   0.00000  -0.00013  -0.00010   2.07434
    R3        2.07941  -0.00009   0.00000  -0.00048  -0.00040   2.07902
    R4        2.07389   0.00005   0.00000   0.00005  -0.00003   2.07386
    R5        2.91480  -0.00002   0.00000  -0.00063  -0.00056   2.91424
    R6        2.07727   0.00001   0.00000  -0.00015  -0.00016   2.07711
    R7        2.07261   0.00002   0.00000   0.00012   0.00012   2.07273
    R8        2.88528  -0.00010   0.00000  -0.00101  -0.00098   2.88429
    R9        2.07395  -0.00002   0.00000  -0.00019  -0.00019   2.07376
   R10        2.08076   0.00004   0.00000   0.00011   0.00011   2.08087
   R11        2.38773  -0.00028   0.00000  -0.00021  -0.00046   2.38727
   R12        2.55037   0.00016   0.00001   0.00232   0.00241   2.55278
   R13        4.63062   0.00030   0.00001   0.01136   0.01119   4.64181
   R14        2.23080  -0.00302  -0.00008  -0.03371  -0.03352   2.19728
   R15        2.91694  -0.00007   0.00000   0.00059   0.00075   2.91769
   R16        2.07165   0.00000   0.00000   0.00014   0.00005   2.07170
   R17        2.07059  -0.00001   0.00000   0.00007   0.00010   2.07069
   R18        2.07327   0.00000   0.00000   0.00007   0.00004   2.07331
   R19        2.84649  -0.00022   0.00001   0.00086   0.00084   2.84733
   R20        2.07973   0.00003   0.00000   0.00027   0.00028   2.08000
   R21        2.08016   0.00003   0.00000   0.00029   0.00029   2.08045
   R22        2.62018  -0.00014   0.00001   0.00110   0.00095   2.62113
   R23        2.65768  -0.00003   0.00000  -0.00037  -0.00031   2.65737
   R24        2.65221   0.00024   0.00000   0.00002  -0.00007   2.65214
   R25        2.03439   0.00016   0.00000   0.00036   0.00036   2.03476
   R26        2.59760   0.00012   0.00001   0.00282   0.00293   2.60054
   R27        1.91275  -0.00002   0.00000  -0.00011  -0.00011   1.91264
   R28        2.52905   0.00014  -0.00001  -0.00141  -0.00142   2.52764
   R29        2.03658   0.00001   0.00000   0.00003   0.00003   2.03661
   R30        3.94694   0.00216   0.00000   0.01389   0.01381   3.96075
   R31        2.91528  -0.00002   0.00000  -0.00072  -0.00073   2.91455
   R32        2.07299   0.00002   0.00000   0.00004   0.00005   2.07304
   R33        2.07236   0.00001   0.00000   0.00010   0.00021   2.07257
   R34        2.07018  -0.00002   0.00000  -0.00018  -0.00030   2.06988
   R35        2.84601  -0.00011   0.00000   0.00055   0.00067   2.84668
   R36        2.07966   0.00000   0.00000   0.00002   0.00002   2.07968
   R37        2.07987   0.00003   0.00000   0.00021   0.00021   2.08007
   R38        2.62032   0.00036   0.00000   0.00199   0.00215   2.62247
   R39        2.65762  -0.00102   0.00000  -0.00228  -0.00232   2.65530
   R40        2.64657  -0.00034  -0.00001  -0.00391  -0.00377   2.64280
   R41        2.03425  -0.00011   0.00000  -0.00119  -0.00119   2.03306
   R42        2.59630   0.00029  -0.00001  -0.00095  -0.00102   2.59528
   R43        1.91267   0.00008   0.00000   0.00026   0.00026   1.91293
   R44        2.52542   0.00075   0.00000  -0.00006  -0.00007   2.52535
   R45        2.03562   0.00002   0.00000  -0.00083  -0.00083   2.03479
   R46        3.80525  -0.00083  -0.00051  -0.14629  -0.14666   3.65858
   R47        1.85829  -0.00085   0.00001  -0.00001   0.00015   1.85844
   R48        2.35667   0.00321   0.00007   0.03054   0.03088   2.38754
   R49        3.62723   0.00101  -0.00038  -0.10108  -0.10138   3.52585
   R50        2.39761  -0.00066  -0.00001  -0.00281  -0.00273   2.39488
   R51        2.58098   0.00023   0.00001   0.00233   0.00237   2.58335
   R52        2.86739   0.00024   0.00001   0.00238   0.00239   2.86978
   R53        4.20239   0.00230   0.00004   0.03141   0.03150   4.23389
   R54        2.76367   0.00073  -0.00001   0.00005   0.00000   2.76367
   R55        1.91457  -0.00004   0.00000  -0.00029  -0.00029   1.91429
   R56        2.89909   0.00034   0.00000  -0.00043  -0.00043   2.89866
   R57        2.07610   0.00030   0.00000   0.00085   0.00085   2.07695
   R58        2.07082  -0.00003   0.00000  -0.00024  -0.00024   2.07058
   R59        2.40971  -0.00145  -0.00001  -0.00365  -0.00367   2.40604
   R60        2.55770  -0.00076   0.00000   0.00003   0.00003   2.55773
   R61        5.27890   0.00005   0.00013   0.03314   0.03321   5.31210
   R62        1.91645  -0.00002   0.00000  -0.00002  -0.00002   1.91643
   R63        2.78900  -0.00022   0.00000  -0.00112  -0.00112   2.78788
   R64        2.06662   0.00007   0.00000  -0.00013  -0.00013   2.06649
   R65        2.06885  -0.00009   0.00000  -0.00019  -0.00019   2.06867
   R66        2.07206   0.00002   0.00000   0.00009   0.00009   2.07215
   R67        2.07163  -0.00003   0.00000  -0.00018  -0.00018   2.07145
   R68        2.06885   0.00002   0.00000   0.00012   0.00012   2.06897
   R69        2.06899   0.00001   0.00000   0.00025   0.00026   2.06924
   R70        2.08172   0.00004   0.00000   0.00013   0.00013   2.08185
   R71        2.07507   0.00001   0.00000   0.00014   0.00014   2.07521
   R72        2.92163   0.00023   0.00000   0.00020   0.00019   2.92182
   R73        2.91786   0.00003   0.00000  -0.00015  -0.00015   2.91771
   R74        2.07910   0.00002   0.00000   0.00020   0.00020   2.07930
   R75        2.07105  -0.00025   0.00000  -0.00036  -0.00036   2.07069
   R76        2.87942   0.00028   0.00000   0.00054   0.00054   2.87996
   R77        2.41340  -0.00027   0.00001   0.00450   0.00452   2.41791
   R78        4.00595   0.00215   0.00000   0.01891   0.01891   4.02486
   R79        2.55670   0.00095  -0.00001  -0.00252  -0.00253   2.55417
   R80        1.90974   0.00000   0.00000  -0.00016  -0.00016   1.90958
   R81        1.94080  -0.00116   0.00001   0.00177   0.00178   1.94258
   R82        2.07466   0.00000   0.00000   0.00007   0.00007   2.07474
   R83        2.07273   0.00000   0.00000  -0.00001  -0.00001   2.07272
   R84        2.07494   0.00005   0.00000   0.00017   0.00017   2.07511
    A1        1.93030   0.00001   0.00000   0.00023   0.00024   1.93054
    A2        1.93971   0.00001   0.00000   0.00026   0.00024   1.93995
    A3        1.93694   0.00004   0.00000   0.00048   0.00055   1.93749
    A4        1.89649  -0.00006   0.00000  -0.00116  -0.00124   1.89525
    A5        1.88077  -0.00001   0.00000  -0.00021  -0.00018   1.88060
    A6        1.87761   0.00001   0.00000   0.00035   0.00034   1.87795
    A7        1.97340  -0.00028  -0.00001  -0.00194  -0.00171   1.97169
    A8        1.91132   0.00005   0.00000  -0.00001  -0.00006   1.91126
    A9        1.90809   0.00010   0.00000   0.00119   0.00110   1.90918
   A10        1.89768   0.00012   0.00000   0.00002  -0.00005   1.89763
   A11        1.89656   0.00007   0.00000   0.00108   0.00102   1.89758
   A12        1.87416  -0.00006   0.00000  -0.00027  -0.00023   1.87393
   A13        1.98225   0.00014   0.00000   0.00284   0.00288   1.98513
   A14        1.94419  -0.00008   0.00000  -0.00036  -0.00030   1.94390
   A15        1.91562   0.00002   0.00000  -0.00046  -0.00055   1.91507
   A16        1.89371  -0.00004   0.00000  -0.00043  -0.00046   1.89325
   A17        1.86336  -0.00007   0.00000  -0.00165  -0.00165   1.86171
   A18        1.85898   0.00003   0.00000  -0.00017  -0.00016   1.85882
   A19        2.14610   0.00049   0.00001   0.00533   0.00546   2.15156
   A20        2.00312  -0.00017  -0.00001  -0.00372  -0.00333   1.99979
   A21        2.13371  -0.00033   0.00000  -0.00180  -0.00236   2.13135
   A22        1.75583   0.00034   0.00002   0.00742   0.00647   1.76230
   A23        1.91212  -0.00024  -0.00002  -0.00718  -0.00751   1.90461
   A24        1.93865   0.00004   0.00000   0.00055   0.00054   1.93919
   A25        1.92305  -0.00012   0.00000  -0.00079  -0.00086   1.92219
   A26        1.94047   0.00005   0.00000   0.00008   0.00005   1.94051
   A27        1.88782   0.00006   0.00000   0.00091   0.00095   1.88876
   A28        1.89034  -0.00007   0.00000  -0.00082  -0.00075   1.88960
   A29        1.88167   0.00003   0.00000   0.00008   0.00008   1.88176
   A30        1.96983  -0.00005   0.00002   0.00457   0.00444   1.97427
   A31        1.90157   0.00009   0.00000   0.00041   0.00043   1.90200
   A32        1.90834   0.00002  -0.00001  -0.00167  -0.00160   1.90674
   A33        1.90633  -0.00004  -0.00001  -0.00169  -0.00166   1.90467
   A34        1.91658  -0.00002   0.00000  -0.00139  -0.00135   1.91522
   A35        1.85776   0.00000   0.00000  -0.00051  -0.00053   1.85723
   A36        2.31173   0.00015   0.00002   0.00454   0.00434   2.31608
   A37        2.14189  -0.00018  -0.00001  -0.00423  -0.00402   2.13787
   A38        1.82935   0.00003   0.00000  -0.00034  -0.00036   1.82898
   A39        1.91293   0.00009   0.00000   0.00053   0.00059   1.91352
   A40        2.26185  -0.00013   0.00000  -0.00038  -0.00041   2.26144
   A41        2.10808   0.00004   0.00000  -0.00011  -0.00015   2.10794
   A42        1.90000   0.00002   0.00000  -0.00034  -0.00037   1.89963
   A43        2.18843  -0.00003   0.00000  -0.00076  -0.00075   2.18767
   A44        2.19452   0.00002   0.00000   0.00121   0.00122   2.19575
   A45        1.91336   0.00001   0.00000   0.00016   0.00008   1.91344
   A46        2.18179  -0.00005   0.00000   0.00003   0.00007   2.18186
   A47        2.18774   0.00003   0.00000  -0.00032  -0.00028   2.18746
   A48        1.86910  -0.00015   0.00000   0.00007   0.00010   1.86920
   A49        2.14058   0.00054   0.00001   0.00518   0.00476   2.14534
   A50        2.25141  -0.00040  -0.00002  -0.00576  -0.00538   2.24603
   A51        1.94158   0.00004   0.00000   0.00002   0.00001   1.94160
   A52        1.94072   0.00007   0.00000   0.00066   0.00060   1.94132
   A53        1.92322  -0.00005   0.00000  -0.00045  -0.00038   1.92284
   A54        1.89051  -0.00004   0.00000  -0.00026  -0.00035   1.89016
   A55        1.88093   0.00000   0.00000   0.00026   0.00034   1.88127
   A56        1.88483  -0.00002   0.00000  -0.00024  -0.00023   1.88459
   A57        1.97404  -0.00010   0.00001   0.00392   0.00424   1.97828
   A58        1.90461   0.00005   0.00000   0.00072   0.00066   1.90527
   A59        1.90389   0.00006  -0.00001  -0.00203  -0.00218   1.90171
   A60        1.90901   0.00004   0.00000  -0.00002  -0.00011   1.90891
   A61        1.91210  -0.00002  -0.00001  -0.00265  -0.00273   1.90937
   A62        1.85648  -0.00002   0.00000  -0.00018  -0.00014   1.85633
   A63        2.31569   0.00034   0.00001   0.00604   0.00632   2.32201
   A64        2.13840  -0.00020  -0.00002  -0.00604  -0.00631   2.13209
   A65        1.82909  -0.00015   0.00000  -0.00001  -0.00004   1.82905
   A66        1.90744   0.00112  -0.00001   0.00004   0.00001   1.90745
   A67        2.25651  -0.00039   0.00002   0.00333   0.00335   2.25986
   A68        2.11920  -0.00073   0.00000  -0.00334  -0.00333   2.11587
   A69        1.90374  -0.00040   0.00000  -0.00059  -0.00054   1.90320
   A70        2.18985   0.00000   0.00000  -0.00025  -0.00027   2.18958
   A71        2.18949   0.00040   0.00000   0.00090   0.00087   2.19036
   A72        1.90519   0.00107  -0.00001   0.00072   0.00078   1.90597
   A73        2.19413  -0.00045   0.00001   0.00177   0.00174   2.19586
   A74        2.18365  -0.00061   0.00000  -0.00238  -0.00242   2.18122
   A75        1.87931  -0.00164   0.00002  -0.00017  -0.00022   1.87909
   A76        2.16402   0.00236   0.00005   0.02330   0.02366   2.18768
   A77        2.23743  -0.00070  -0.00007  -0.02202  -0.02246   2.21497
   A78        1.78947  -0.00020   0.00001  -0.00037  -0.00046   1.78901
   A79        1.99015   0.00060  -0.00002   0.00289   0.00297   1.99312
   A80        2.06031  -0.00003   0.00000   0.00533   0.00547   2.06578
   A81        1.95340  -0.00021  -0.00002  -0.00909  -0.00898   1.94442
   A82        2.13589  -0.00130  -0.00001  -0.00784  -0.00793   2.12796
   A83        2.10573   0.00102   0.00001   0.00596   0.00601   2.11174
   A84        2.04133   0.00028   0.00000   0.00182   0.00186   2.04319
   A85        2.38563   0.00022  -0.00001  -0.00480  -0.00496   2.38068
   A86        2.14724  -0.00045  -0.00002  -0.00705  -0.00727   2.13997
   A87        2.06788   0.00005   0.00001   0.00298   0.00309   2.07097
   A88        2.06632   0.00040   0.00001   0.00431   0.00441   2.07073
   A89        1.99556  -0.00004  -0.00001  -0.00565  -0.00581   1.98976
   A90        1.89739   0.00005  -0.00002  -0.00488  -0.00493   1.89246
   A91        1.90140   0.00019   0.00001   0.00475   0.00487   1.90628
   A92        1.81641   0.00015   0.00002   0.00673   0.00675   1.82317
   A93        1.94172  -0.00027   0.00000  -0.00039  -0.00032   1.94140
   A94        1.90813  -0.00008   0.00000  -0.00066  -0.00067   1.90746
   A95        2.10867   0.00117  -0.00001  -0.00475  -0.00513   2.10354
   A96        2.01872   0.00030   0.00000   0.00439   0.00440   2.02312
   A97        2.15315  -0.00147   0.00000  -0.00148  -0.00144   2.15172
   A98        1.90558  -0.00219  -0.00006  -0.03062  -0.03098   1.87459
   A99        2.06405   0.00044   0.00000   0.00137   0.00134   2.06538
   A100       2.15639  -0.00106  -0.00001  -0.00558  -0.00563   2.15076
   A101       2.04738   0.00057   0.00000   0.00165   0.00161   2.04899
   A102       1.89853   0.00004   0.00000   0.00162   0.00162   1.90015
   A103       1.91261   0.00016   0.00000   0.00122   0.00122   1.91383
   A104       1.91561  -0.00019   0.00001   0.00029   0.00030   1.91590
   A105       1.89583   0.00008   0.00000   0.00102   0.00101   1.89685
   A106       1.91623   0.00016   0.00000   0.00034   0.00033   1.91656
   A107       1.92471  -0.00023  -0.00001  -0.00439  -0.00440   1.92032
   A108       1.90252  -0.00013   0.00000  -0.00120  -0.00120   1.90132
   A109       1.90543   0.00013   0.00000   0.00111   0.00111   1.90654
   A110       1.97704   0.00007   0.00000   0.00062   0.00062   1.97766
   A111       1.87433  -0.00001   0.00000  -0.00003  -0.00003   1.87430
   A112       1.89469   0.00002   0.00000   0.00004   0.00004   1.89472
   A113       1.90710  -0.00009   0.00000  -0.00058  -0.00058   1.90652
   A114       1.83703  -0.00002   0.00000   0.00024   0.00024   1.83727
   A115       1.93291   0.00001   0.00000   0.00085   0.00085   1.93376
   A116       1.92324  -0.00005   0.00000  -0.00074  -0.00074   1.92250
   A117       1.87611   0.00006   0.00000   0.00064   0.00063   1.87674
   A118       1.90414  -0.00004   0.00000  -0.00006  -0.00006   1.90407
   A119       1.98375   0.00004   0.00000  -0.00081  -0.00081   1.98294
   A120       1.92218  -0.00018   0.00001   0.00094   0.00094   1.92312
   A121       1.92096   0.00014   0.00000   0.00005   0.00005   1.92101
   A122       2.04089   0.00021   0.00000  -0.00020  -0.00020   2.04069
   A123       1.85763   0.00004   0.00000  -0.00006  -0.00006   1.85757
   A124       1.85140   0.00004   0.00000   0.00084   0.00084   1.85223
   A125       1.86096  -0.00026   0.00000  -0.00160  -0.00160   1.85936
   A126       2.36607   0.00048   0.00006   0.02572   0.02578   2.39185
   A127       2.07662   0.00055  -0.00006  -0.01658  -0.01667   2.05996
   A128       2.08211  -0.00066  -0.00002  -0.00776  -0.00781   2.07430
   A129       2.12432   0.00009   0.00007   0.02408   0.02411   2.14843
   A130       2.09841  -0.00025  -0.00002  -0.00873  -0.00892   2.08949
   A131       2.09033   0.00027   0.00002   0.00708   0.00693   2.09725
   A132       2.08193  -0.00032   0.00000  -0.00361  -0.00379   2.07814
   A133       1.93077   0.00001   0.00000  -0.00025  -0.00025   1.93052
   A134       1.93532   0.00003   0.00000   0.00035   0.00035   1.93568
   A135       1.94952   0.00000   0.00000  -0.00036  -0.00036   1.94916
   A136       1.88037  -0.00001   0.00000   0.00029   0.00029   1.88066
   A137       1.88171  -0.00001   0.00000  -0.00007  -0.00007   1.88164
   A138       1.88362  -0.00002   0.00000   0.00005   0.00005   1.88368
   A139       1.80233  -0.00212  -0.00004  -0.02038  -0.02030   1.78203
   A140       1.69425  -0.00187  -0.00013  -0.04492  -0.04535   1.64889
   A141       1.60977  -0.00032  -0.00004  -0.01118  -0.01129   1.59848
   A142       1.65949   0.00037   0.00001   0.00370   0.00365   1.66314
   A143       2.78633   0.00401   0.00017   0.06576   0.06592   2.85225
   A144       1.49454   0.00012   0.00000   0.00527   0.00596   1.50049
   A145       1.44477   0.00234   0.00015   0.05470   0.05482   1.49960
   A146       1.51764   0.00141   0.00004   0.02222   0.02153   1.53917
   A147       1.64858  -0.00021  -0.00001  -0.01167  -0.01134   1.63724
   A148       1.34562   0.00160   0.00002   0.00993   0.01003   1.35565
   A149       1.57940  -0.00089   0.00000  -0.00532  -0.00612   1.57329
   A150       1.42903   0.00026  -0.00002  -0.00923  -0.00949   1.41954
   A151       1.59655  -0.00042   0.00006   0.01820   0.01783   1.61439
   A152       3.00950   0.00062   0.00004   0.01726   0.01704   3.02655
   A153       3.24711   0.00021   0.00011   0.03432   0.03452   3.28163
   A154       3.26926   0.00006  -0.00003  -0.00748  -0.00765   3.26161
   A155       3.20975  -0.00132  -0.00012  -0.08422  -0.08417   3.12558
   A156       3.25301   0.00004   0.00007   0.02205   0.02225   3.27526
   A157       3.24463  -0.00137  -0.00003  -0.02445  -0.02444   3.22019
    D1        1.06953  -0.00004   0.00000  -0.00022  -0.00029   1.06924
    D2       -3.09466  -0.00004   0.00000  -0.00151  -0.00155  -3.09621
    D3       -1.04574  -0.00002   0.00000  -0.00114  -0.00123  -1.04697
    D4       -1.03852   0.00002   0.00000   0.00092   0.00096  -1.03756
    D5        1.08047   0.00002   0.00000  -0.00037  -0.00029   1.08018
    D6        3.12939   0.00004   0.00000   0.00000   0.00002   3.12942
    D7       -3.12720  -0.00002   0.00000  -0.00001   0.00000  -3.12719
    D8       -1.00820  -0.00002   0.00000  -0.00130  -0.00125  -1.00945
    D9        1.04072   0.00000   0.00000  -0.00093  -0.00093   1.03979
   D10       -1.20015  -0.00001   0.00000  -0.00354  -0.00354  -1.20369
   D11        0.94441  -0.00003   0.00000  -0.00226  -0.00221   0.94220
   D12        2.99891  -0.00004   0.00000  -0.00298  -0.00294   2.99597
   D13        2.95635   0.00002   0.00000  -0.00226  -0.00229   2.95406
   D14       -1.18226   0.00001   0.00000  -0.00098  -0.00097  -1.18323
   D15        0.87223   0.00000   0.00000  -0.00170  -0.00170   0.87053
   D16        0.92162  -0.00001   0.00000  -0.00254  -0.00255   0.91907
   D17        3.06618  -0.00003   0.00000  -0.00126  -0.00123   3.06496
   D18       -1.16251  -0.00004   0.00000  -0.00198  -0.00195  -1.16446
   D19       -0.48453  -0.00013  -0.00003  -0.00660  -0.00653  -0.49106
   D20        2.68084  -0.00013   0.00000   0.00260   0.00280   2.68364
   D21       -2.65662  -0.00009  -0.00003  -0.00780  -0.00783  -2.66444
   D22        0.50875  -0.00009   0.00000   0.00140   0.00150   0.51026
   D23        1.62915  -0.00006  -0.00002  -0.00656  -0.00659   1.62257
   D24       -1.48866  -0.00007   0.00000   0.00263   0.00274  -1.48592
   D25       -3.05058  -0.00014   0.00001  -0.00084  -0.00092  -3.05149
   D26        0.06549  -0.00013  -0.00002  -0.01073  -0.01094   0.05455
   D27       -3.13807  -0.00058  -0.00013  -0.06272  -0.06307   3.08204
   D28        0.02711  -0.00059  -0.00010  -0.05371  -0.05398  -0.02687
   D29       -0.18825   0.00020   0.00017   0.05770   0.05772  -0.13053
   D30       -0.13642   0.00007   0.00016   0.05032   0.05073  -0.08569
   D31        2.04761   0.00061   0.00013   0.04603   0.04606   2.09367
   D32       -1.03576   0.00002   0.00001   0.00138   0.00137  -1.03439
   D33        1.08496   0.00000   0.00001   0.00254   0.00251   1.08747
   D34        3.10878   0.00006   0.00000   0.00124   0.00123   3.11001
   D35       -3.12740  -0.00001   0.00000   0.00041   0.00040  -3.12700
   D36       -1.00667  -0.00003   0.00001   0.00157   0.00153  -1.00514
   D37        1.01715   0.00003   0.00000   0.00026   0.00025   1.01740
   D38        1.07066   0.00000   0.00000   0.00076   0.00083   1.07149
   D39       -3.09180  -0.00002   0.00001   0.00193   0.00196  -3.08984
   D40       -1.06798   0.00004   0.00000   0.00062   0.00068  -1.06730
   D41       -0.11659   0.00003   0.00001   0.00392   0.00390  -0.11270
   D42        2.99899   0.00001   0.00000   0.00183   0.00179   3.00077
   D43       -2.23462  -0.00003   0.00001   0.00156   0.00157  -2.23305
   D44        0.88096  -0.00005  -0.00001  -0.00053  -0.00054   0.88042
   D45        2.01743   0.00001   0.00001   0.00393   0.00393   2.02136
   D46       -1.15017  -0.00001   0.00000   0.00184   0.00182  -1.14835
   D47        3.11461  -0.00004   0.00001   0.00390   0.00386   3.11847
   D48        0.00061   0.00007   0.00000   0.00231   0.00229   0.00291
   D49       -0.00434  -0.00002   0.00002   0.00578   0.00576   0.00141
   D50       -3.11835   0.00009   0.00001   0.00419   0.00419  -3.11415
   D51       -3.11386  -0.00002  -0.00002  -0.00625  -0.00622  -3.12007
   D52        0.00550   0.00000   0.00000  -0.00070  -0.00069   0.00480
   D53        0.00788  -0.00003  -0.00002  -0.00776  -0.00774   0.00014
   D54        3.12724  -0.00001  -0.00001  -0.00221  -0.00222   3.12502
   D55       -0.00081   0.00007  -0.00001  -0.00171  -0.00168  -0.00249
   D56       -2.93639   0.00017   0.00000   0.00149   0.00150  -2.93489
   D57        3.11603  -0.00003   0.00000  -0.00029  -0.00028   3.11575
   D58        0.18046   0.00007   0.00001   0.00291   0.00290   0.18336
   D59       -0.00879   0.00008   0.00002   0.00706   0.00706  -0.00173
   D60        3.10800   0.00000   0.00001   0.00193   0.00189   3.10989
   D61       -3.12805   0.00005   0.00000   0.00152   0.00154  -3.12651
   D62       -0.01126  -0.00003  -0.00001  -0.00361  -0.00363  -0.01489
   D63        0.00588  -0.00009   0.00000  -0.00331  -0.00332   0.00256
   D64        2.92399  -0.00005  -0.00001  -0.00497  -0.00508   2.91891
   D65       -3.11080  -0.00001   0.00001   0.00184   0.00187  -3.10894
   D66       -0.19269   0.00003   0.00000   0.00018   0.00011  -0.19259
   D67       -1.98406  -0.00054  -0.00004  -0.01522  -0.01438  -1.99844
   D68        1.14343  -0.00020  -0.00002  -0.00214  -0.00314   1.14029
   D69        2.79752  -0.00054  -0.00004  -0.01757  -0.01759   2.77993
   D70       -0.44711   0.00083  -0.00001   0.00689   0.00685  -0.44026
   D71        1.41185  -0.00048  -0.00003  -0.01246  -0.01157   1.40028
   D72       -1.74385  -0.00014   0.00000   0.00062  -0.00033  -1.74418
   D73       -0.08976  -0.00048  -0.00002  -0.01480  -0.01478  -0.10454
   D74        2.94880   0.00088   0.00000   0.00965   0.00966   2.95846
   D75       -1.06003   0.00002   0.00001   0.00249   0.00262  -1.05741
   D76        3.09403   0.00001   0.00000  -0.00065  -0.00060   3.09343
   D77        1.07252  -0.00004   0.00000   0.00029   0.00041   1.07293
   D78        1.04878   0.00004   0.00001   0.00262   0.00260   1.05138
   D79       -1.08034   0.00002   0.00000  -0.00053  -0.00062  -1.08096
   D80       -3.10185  -0.00002   0.00000   0.00041   0.00039  -3.10146
   D81        3.13813   0.00002   0.00001   0.00245   0.00244   3.14057
   D82        1.00901   0.00001   0.00000  -0.00070  -0.00078   1.00822
   D83       -1.01250  -0.00003   0.00000   0.00024   0.00023  -1.01228
   D84        0.09869  -0.00002  -0.00002  -0.00684  -0.00691   0.09177
   D85       -3.04343  -0.00010  -0.00004  -0.01506  -0.01521  -3.05864
   D86        2.22534   0.00000  -0.00001  -0.00327  -0.00325   2.22209
   D87       -0.91678  -0.00008  -0.00003  -0.01149  -0.01154  -0.92832
   D88       -2.02927  -0.00002  -0.00001  -0.00500  -0.00502  -2.03430
   D89        1.11179  -0.00009  -0.00003  -0.01322  -0.01332   1.09847
   D90        3.13929   0.00001  -0.00003  -0.00896  -0.00911   3.13018
   D91       -0.01098  -0.00006  -0.00001  -0.00472  -0.00470  -0.01568
   D92       -0.00185   0.00007  -0.00001  -0.00179  -0.00184  -0.00369
   D93        3.13107   0.00001   0.00000   0.00245   0.00257   3.13364
   D94       -3.14112   0.00001   0.00002   0.00857   0.00863  -3.13249
   D95        0.01541  -0.00001   0.00001   0.00407   0.00411   0.01951
   D96        0.00007  -0.00005   0.00001   0.00232   0.00236   0.00243
   D97       -3.12658  -0.00006   0.00000  -0.00218  -0.00216  -3.12875
   D98        0.00301  -0.00007   0.00001   0.00063   0.00067   0.00368
   D99        3.07517   0.00007   0.00003   0.01536   0.01574   3.09092
   D100      -3.13071  -0.00002  -0.00001  -0.00326  -0.00335  -3.13407
   D101      -0.05855   0.00013   0.00002   0.01147   0.01172  -0.04683
   D102       0.00181   0.00001  -0.00001  -0.00203  -0.00205  -0.00024
   D103      -3.11800  -0.00013  -0.00001  -0.00746  -0.00745  -3.12545
   D104       3.12847   0.00002   0.00001   0.00246   0.00246   3.13094
   D105       0.00866  -0.00012   0.00000  -0.00297  -0.00293   0.00572
   D106      -0.00293   0.00004   0.00000   0.00087   0.00085  -0.00208
   D107      -3.07126  -0.00027  -0.00004  -0.01711  -0.01696  -3.08822
   D108       3.11705   0.00018   0.00000   0.00632   0.00626   3.12331
   D109       0.04871  -0.00013  -0.00003  -0.01166  -0.01155   0.03716
   D110       0.31920   0.00028   0.00000   0.00313   0.00299   0.32219
   D111      -2.78214  -0.00025  -0.00006  -0.02686  -0.02724  -2.80939
   D112       1.91213   0.00013  -0.00004  -0.00570  -0.00587   1.90626
   D113      -2.93381   0.00024  -0.00007  -0.01893  -0.01926  -2.95307
   D114      -1.33027  -0.00050  -0.00002  -0.00655  -0.00602  -1.33629
   D115      -2.90660   0.00046   0.00003   0.02247   0.02241  -2.88418
   D116       0.27525  -0.00007  -0.00002  -0.00752  -0.00782   0.26742
   D117      -1.31366   0.00031   0.00000   0.01364   0.01355  -1.30011
   D118       0.12358   0.00042  -0.00004   0.00042   0.00016   0.12374
   D119       1.72712  -0.00032   0.00002   0.01279   0.01340   1.74052
   D120       0.11457   0.00049  -0.00010  -0.00922  -0.00950   0.10507
   D121      -2.13319   0.00029  -0.00008  -0.01758  -0.01804  -2.15123
   D122       0.00826  -0.00040  -0.00008  -0.02790  -0.02776  -0.01949
   D123       3.11038   0.00011  -0.00002   0.00154   0.00189   3.11228
   D124      -1.61161   0.00010  -0.00003  -0.01132  -0.01172  -1.62333
   D125      -3.01843  -0.00040  -0.00001  -0.00581  -0.00576  -3.02419
   D126       1.66951  -0.00017  -0.00008  -0.02573  -0.02539   1.64412
   D127      -2.09380  -0.00063  -0.00007  -0.03435  -0.03433  -2.12813
   D128       1.00832  -0.00011  -0.00002  -0.00492  -0.00468   1.00364
   D129       2.56952  -0.00012  -0.00002  -0.01778  -0.01829   2.55122
   D130       1.16270  -0.00063   0.00000  -0.01227  -0.01234   1.15036
   D131      -0.43255  -0.00040  -0.00007  -0.03219  -0.03196  -0.46451
   D132       0.88378   0.00013   0.00003   0.00304   0.00287   0.88664
   D133      -2.28200   0.00002   0.00001   0.00034   0.00019  -2.28181
   D134       0.10273  -0.00043  -0.00004  -0.01868  -0.01877   0.08396
   D135      -3.10330  -0.00046  -0.00004  -0.01424  -0.01427  -3.11757
   D136      -3.01552  -0.00033  -0.00002  -0.01614  -0.01625  -3.03177
   D137       0.06164  -0.00037  -0.00002  -0.01170  -0.01176   0.04988
   D138      -1.11779   0.00005   0.00000  -0.00040  -0.00041  -1.11820
   D139       0.92477   0.00003   0.00001  -0.00049  -0.00049   0.92427
   D140       3.05405   0.00007   0.00001  -0.00001  -0.00001   3.05404
   D141       2.00088  -0.00008  -0.00001  -0.00309  -0.00309   1.99779
   D142      -2.23974  -0.00009  -0.00001  -0.00318  -0.00318  -2.24292
   D143      -0.11046  -0.00006  -0.00001  -0.00269  -0.00270  -0.11315
   D144       3.06202   0.00031   0.00013   0.05449   0.05460   3.11662
   D145       1.26188   0.00242   0.00016   0.07404   0.07409   1.33597
   D146      -1.52338  -0.00161   0.00000   0.00787   0.00776  -1.51562
   D147      -0.19222   0.00008   0.00001   0.01884   0.01884  -0.17338
   D148      -1.58810  -0.00051  -0.00004  -0.01190  -0.01183  -1.59993
   D149       0.43270  -0.00031  -0.00003  -0.01010  -0.01011   0.42259
   D150       2.51066  -0.00028  -0.00004  -0.01098  -0.01098   2.49968
   D151       1.61788  -0.00046  -0.00003  -0.01629  -0.01628   1.60160
   D152      -2.64451  -0.00027  -0.00003  -0.01450  -0.01456  -2.65907
   D153      -0.56655  -0.00023  -0.00003  -0.01538  -0.01543  -0.58198
   D154       0.70210  -0.00009   0.00000  -0.00303  -0.00317   0.69893
   D155      -2.51506  -0.00022  -0.00009  -0.02923  -0.02947  -2.54453
   D156      -1.36523  -0.00023   0.00002   0.00154   0.00155  -1.36368
   D157       1.70080  -0.00035  -0.00007  -0.02466  -0.02475   1.67605
   D158       2.86510  -0.00009   0.00000  -0.00133  -0.00137   2.86373
   D159      -0.35206  -0.00021  -0.00008  -0.02754  -0.02767  -0.37973
   D160       0.86860   0.00067   0.00004   0.02584   0.02565   0.89425
   D161      -2.19143   0.00071   0.00013   0.05388   0.05372  -2.13771
   D162       0.00929   0.00009   0.00005   0.01750   0.01760   0.02688
   D163      -2.93948   0.00027   0.00008   0.03316   0.03329  -2.90619
   D164       3.07317   0.00009  -0.00004  -0.00959  -0.00967   3.06350
   D165       0.12440   0.00027   0.00000   0.00607   0.00602   0.13042
   D166      -2.63468  -0.00019  -0.00004  -0.03411  -0.03421  -2.66889
   D167       0.56085  -0.00097  -0.00006  -0.04660  -0.04632   0.51453
   D168      -1.12340  -0.00041  -0.00006  -0.03506  -0.03509  -1.15849
   D169       2.13458  -0.00174  -0.00007  -0.05598  -0.05624   2.07835
   D170      -2.91746  -0.00017  -0.00003  -0.01247  -0.01249  -2.92996
   D171      -0.84718   0.00004  -0.00002  -0.00957  -0.00959  -0.85678
   D172       1.26888  -0.00027  -0.00003  -0.01404  -0.01407   1.25480
   D173       0.41524   0.00002   0.00001   0.00308   0.00308   0.41832
   D174       2.48553   0.00023   0.00001   0.00597   0.00598   2.49150
   D175      -1.68160  -0.00008   0.00000   0.00150   0.00150  -1.68010
   D176       1.08522   0.00002   0.00001   0.00037   0.00037   1.08560
   D177       3.12803   0.00004   0.00001   0.00088   0.00089   3.12893
   D178      -1.02904  -0.00003   0.00000  -0.00137  -0.00137  -1.03041
   D179      -0.91283   0.00000   0.00000  -0.00071  -0.00071  -0.91354
   D180       1.12998   0.00002   0.00000  -0.00019  -0.00019   1.12979
   D181      -3.02709  -0.00005   0.00000  -0.00245  -0.00245  -3.02954
   D182      -3.02189  -0.00002   0.00001  -0.00056  -0.00056  -3.02244
   D183      -0.97907   0.00000   0.00001  -0.00005  -0.00004  -0.97911
   D184       1.14704  -0.00007   0.00000  -0.00230  -0.00230   1.14474
   D185      -3.05974   0.00002   0.00000  -0.00075  -0.00075  -3.06050
   D186      -0.97453   0.00002   0.00000  -0.00032  -0.00032  -0.97486
   D187       1.12722   0.00002   0.00000  -0.00025  -0.00026   1.12696
   D188      -1.05107  -0.00006   0.00000  -0.00091  -0.00092  -1.05199
   D189       1.03414  -0.00005   0.00000  -0.00048  -0.00049   1.03365
   D190       3.13589  -0.00005   0.00000  -0.00042  -0.00042   3.13547
   D191       1.04218   0.00002  -0.00001  -0.00068  -0.00068   1.04150
   D192       3.12739   0.00003   0.00000  -0.00025  -0.00025   3.12713
   D193      -1.05405   0.00003   0.00000  -0.00018  -0.00019  -1.05423
   D194      -2.62201  -0.00054   0.00009  -0.00181  -0.00163  -2.62364
   D195       0.53710   0.00036   0.00002   0.01406   0.01398   0.55108
   D196       1.51014  -0.00047   0.00008  -0.00357  -0.00340   1.50675
   D197      -1.61394   0.00043   0.00001   0.01230   0.01222  -1.60172
   D198      -0.46490  -0.00042   0.00008  -0.00317  -0.00300  -0.46790
   D199       2.69420   0.00048   0.00001   0.01270   0.01262   2.70682
   D200      -3.03573  -0.00349   0.00005  -0.04518  -0.04507  -3.08080
   D201       0.08791  -0.00442   0.00011  -0.06180  -0.06176   0.02615
   D202      -3.11477  -0.00219   0.00032  -0.16976  -0.16972   2.99870
   D203      -1.31603  -0.00422   0.00029  -0.18861  -0.18839  -1.50443
   D204       1.47290  -0.00024   0.00045  -0.12425  -0.12366   1.34924
   D205       0.12714  -0.00181   0.00043  -0.13411  -0.13346  -0.00632
   D206       0.01955  -0.00056   0.00002  -0.01605  -0.01615   0.00340
   D207       2.99064  -0.00257   0.00008  -0.05187  -0.05188   2.93875
   D208      -3.10404   0.00036  -0.00005   0.00071   0.00075  -3.10329
   D209      -0.13295  -0.00165   0.00001  -0.03512  -0.03498  -0.16793
         Item               Value     Threshold  Converged?
 Maximum Force            0.004420     0.000450     NO 
 RMS     Force            0.000676     0.000300     NO 
 Maximum Displacement     1.098958     0.001800     NO 
 RMS     Displacement     0.162188     0.001200     NO 
 Predicted change in Energy=-3.158381D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.633825    1.260410    0.836049
      2          6           0       -6.040236    0.180165   -0.187457
      3          6           0       -5.071949   -1.019845   -0.212448
      4          6           0       -3.694025   -0.685887   -0.777600
      5          8           0       -3.496032    0.228584   -1.626387
      6          8           0       -2.695387   -1.476395   -0.327409
      7          6           0       -2.424597    4.951509   -1.572216
      8          6           0       -1.099872    4.958814   -2.365257
      9          6           0       -0.245690    3.745975   -2.101310
     10          6           0       -0.360778    2.690565   -1.208701
     11          7           0        0.919219    3.467616   -2.838169
     12          6           0        1.460415    2.286482   -2.384513
     13          7           0        0.704680    1.796408   -1.395684
     14          6           0        4.465663    3.329274    2.704293
     15          6           0        4.755768    1.821709    2.851982
     16          6           0        3.816711    0.952392    2.057185
     17          6           0        2.805385    1.233489    1.149406
     18          7           0        3.851013   -0.450253    2.133247
     19          6           0        2.893919   -0.968038    1.295391
     20          7           0        2.251182    0.034711    0.689388
     21          1           0       -4.645926    1.671936    0.591855
     22          1           0       -5.599911    0.848496    1.855631
     23          1           0       -6.351209    2.090909    0.837400
     24          1           0       -7.049875   -0.185894    0.046602
     25          1           0       -6.077031    0.623825   -1.189892
     26          1           0       -4.942250   -1.450091    0.788714
     27          1           0       -5.487473   -1.819569   -0.845151
     28          1           0       -3.026996    4.069140   -1.817983
     29          1           0       -3.012248    5.844926   -1.811303
     30          1           0       -2.239299    4.951052   -0.490828
     31          1           0       -1.326944    5.012910   -3.440912
     32          1           0       -0.535235    5.871614   -2.120259
     33          1           0       -1.122771    2.493689   -0.473861
     34          1           0        1.287065    4.037574   -3.589325
     35          1           0        2.342203    1.815465   -2.787113
     36          1           0        4.563068    3.652437    1.660505
     37          1           0        3.453272    3.574381    3.047607
     38          1           0        5.175532    3.910854    3.302295
     39          1           0        4.697294    1.545051    3.915553
     40          1           0        5.791760    1.624312    2.536777
     41          1           0        2.441388    2.185103    0.803883
     42          1           0        4.474478   -0.991447    2.719006
     43          1           0        2.678026   -2.013604    1.155378
     44          8           0       -0.704959   -0.750387   -1.501163
     45          1           0       -1.107810   -0.087708   -2.105919
     46          1           0       -1.706232   -1.183272   -0.863726
     47          6           0        2.891451   -1.895046   -2.261605
     48          8           0        2.255709   -0.822332   -2.035325
     49          7           0        2.260822   -3.105019   -2.345871
     50          6           0        0.806009   -3.241524   -2.284933
     51          6           0        0.259783   -3.474135   -0.870581
     52          8           0        0.749048   -2.846033    0.122999
     53          7           0       -0.827771   -4.274822   -0.780725
     54          1           0        0.354269   -2.290616   -2.600640
     55          1           0        0.489406   -4.037216   -2.968458
     56          1           0        2.819994   -3.934066   -2.507640
     57          1           0       -1.195399   -4.684777   -1.632342
     58          6           0       -1.655263   -4.380931    0.436015
     59          1           0       -2.328161   -5.236702    0.332590
     60          1           0       -1.011369   -4.544326    1.306101
     61          1           0       -2.239607   -3.462573    0.568473
     62          6           0        4.393365   -1.881502   -2.485857
     63          1           0        4.611540   -1.316687   -3.399618
     64          1           0        4.877502   -1.358717   -1.654586
     65          1           0        4.825982   -2.882681   -2.583311
     66          6           0       -2.186629    0.038016    4.413422
     67          1           0       -2.571357   -0.994107    4.432725
     68          1           0       -2.961761    0.644712    4.900277
     69          6           0       -2.044381    0.543748    2.959250
     70          1           0       -3.027991    0.564465    2.466517
     71          1           0       -1.673502    1.574827    2.954381
     72          8           0       -0.531505    0.375035    1.095112
     73          6           0       -1.126496   -0.251667    2.038703
     74          7           0       -1.007936   -1.584556    2.228972
     75          1           0       -1.527309   -2.032839    2.970873
     76          1           0       -0.542866   -2.167918    1.521784
     77          6           0       -0.881228    0.134479    5.232267
     78          1           0       -0.535396    1.175050    5.287081
     79          1           0       -1.035630   -0.221141    6.258301
     80          1           0       -0.076492   -0.463775    4.784693
     81         29           0        0.755200   -0.112072   -0.530750
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0957217      0.0777826      0.0707952
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5113.1309134832 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33602 LenP2D=  121732.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.45D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999532   -0.013771    0.022665    0.015244 Ang=  -3.51 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48232959     A.U. after   20 cycles
            NFock= 20  Conv=0.38D-08     -V/T= 2.0426
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33602 LenP2D=  121732.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000048939    0.000041806    0.000048635
      3        6          -0.000263016   -0.000270441    0.000007630
      4        6           0.002070778   -0.000998410   -0.002313912
      5        8           0.000571993    0.001065864    0.001732633
      6        8           0.000147517    0.000063052   -0.003690458
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000163096    0.000009343    0.000020672
      9        6           0.000758107    0.000337306   -0.000335499
     10        6          -0.000096194   -0.000937005   -0.000070269
     11        7          -0.000687600    0.000322064    0.000830266
     12        6           0.000162154   -0.000574687   -0.000900370
     13        7           0.000279271   -0.002308145   -0.001105819
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000043055   -0.000011051   -0.000085685
     16        6           0.000417643   -0.000879239   -0.000149659
     17        6          -0.002468134    0.000688046    0.001397259
     18        7           0.000099752    0.000772702   -0.000802987
     19        6          -0.000774212   -0.000055106    0.000923679
     20        7          -0.007482397   -0.004161458    0.005205795
     21        1          -0.000073319   -0.000183780   -0.000097543
     22        1           0.000132273    0.000038433    0.000040658
     23        1          -0.000110997    0.000020150    0.000028329
     24        1          -0.000006998   -0.000017332   -0.000095110
     25        1          -0.000008038    0.000040305    0.000025539
     26        1           0.000089656    0.000036528    0.000143202
     27        1          -0.000075632    0.000009126   -0.000083925
     28        1          -0.000022281    0.000018973   -0.000009588
     29        1          -0.000013126    0.000034525   -0.000012078
     30        1          -0.000014306    0.000010273    0.000015979
     31        1           0.000023163   -0.000023164    0.000046720
     32        1          -0.000079179    0.000094684    0.000008591
     33        1           0.000105479   -0.000232150   -0.000046588
     34        1          -0.000160124    0.000014017   -0.000013082
     35        1           0.000004130   -0.000054738   -0.000122753
     36        1           0.000029638    0.000000792   -0.000027701
     37        1          -0.000048608   -0.000017029   -0.000017144
     38        1          -0.000053606   -0.000047461    0.000050261
     39        1           0.000120528   -0.000059282   -0.000001706
     40        1          -0.000035474    0.000166252    0.000063968
     41        1          -0.000000047   -0.000383931    0.000229648
     42        1           0.000113273   -0.000038423    0.000061274
     43        1           0.000649606    0.000741218    0.000377081
     44        8           0.011380050    0.000946069   -0.011951921
     45        1          -0.000470992    0.001672378    0.000807358
     46        1           0.001930130    0.000026431    0.003759472
     47        6          -0.000152216    0.001481735   -0.001117435
     48        8          -0.002038620   -0.000131010   -0.001629595
     49        7          -0.000981100    0.000028408   -0.000623724
     50        6          -0.001044156    0.002643305   -0.000745298
     51        6           0.000638092   -0.003666313   -0.003869770
     52        8           0.001643190   -0.000140218    0.003922214
     53        7           0.001145796    0.000768461   -0.000469931
     54        1           0.000841782    0.000501714    0.000982738
     55        1          -0.000302179    0.000282139   -0.000390412
     56        1          -0.000173351    0.000070091    0.000485078
     57        1          -0.000198096    0.000126605    0.000139028
     58        6          -0.000542535    0.001371035    0.000765105
     59        1          -0.000083936   -0.000057075    0.000104486
     60        1          -0.000573916    0.001164211    0.000093533
     61        1           0.001095245    0.001154710   -0.001267796
     62        6           0.000529769    0.000265848    0.000133638
     63        1          -0.000053035   -0.000067944   -0.000054869
     64        1           0.000011448    0.000030509    0.000021503
     65        1           0.000125495   -0.000052754    0.000084689
     66        6           0.000454003   -0.000525705    0.000104035
     67        1           0.000109639    0.000028614    0.000069694
     68        1           0.000044809    0.000150294    0.000119455
     69        6           0.000050106    0.000150284    0.001559999
     70        1           0.000081719    0.000209998    0.000350752
     71        1          -0.000051191    0.000204580    0.000051897
     72        8           0.001228375    0.004965409    0.004345491
     73        6           0.000471645   -0.005823099   -0.001424460
     74        7          -0.003166257    0.001590710   -0.004286654
     75        1           0.000037308    0.000547122   -0.000309321
     76        1          -0.003216517   -0.004545524    0.005152141
     77        6          -0.000088691    0.000075578   -0.000025371
     78        1          -0.000001321    0.000008095    0.000013266
     79        1          -0.000040467    0.000001777   -0.000013334
     80        1           0.000013776    0.000052344    0.000118761
     81       29          -0.002262278    0.000976672    0.003869627
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011951921 RMS     0.001726193

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.017774488 RMS     0.001990051
 Search for a local minimum.
 Step number   5 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    3    2    5    4
 DE=  3.34D-03 DEPred=-3.16D-03 R=-1.06D+00
 Trust test=-1.06D+00 RLast= 4.71D-01 DXMaxT set to 1.26D-01
 ITU= -1  0 -1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.71904.
 Iteration  1 RMS(Cart)=  0.11079818 RMS(Int)=  0.00346003
 Iteration  2 RMS(Cart)=  0.00896834 RMS(Int)=  0.00003761
 Iteration  3 RMS(Cart)=  0.00006236 RMS(Int)=  0.00003395
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00003395
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00099   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00009   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00042   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00022   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00018   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00043   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537  -0.00135   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248  -0.00051   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00014   0.00000   0.00000   0.00000   4.71564
    R1        2.91512   0.00069   0.00080   0.00000   0.00082   2.91594
    R2        2.07434   0.00016   0.00007   0.00000   0.00006   2.07440
    R3        2.07902   0.00004   0.00028   0.00000   0.00027   2.07928
    R4        2.07386  -0.00009   0.00003   0.00000   0.00004   2.07390
    R5        2.91424  -0.00052   0.00040   0.00000   0.00038   2.91463
    R6        2.07711  -0.00004   0.00011   0.00000   0.00011   2.07722
    R7        2.07273  -0.00004  -0.00009   0.00000  -0.00009   2.07264
    R8        2.88429  -0.00103   0.00071   0.00000   0.00070   2.88499
    R9        2.07376   0.00013   0.00014   0.00000   0.00014   2.07390
   R10        2.08087   0.00002  -0.00008   0.00000  -0.00008   2.08079
   R11        2.38727  -0.00247   0.00033   0.00000   0.00038   2.38765
   R12        2.55278   0.00075  -0.00173   0.00000  -0.00175   2.55103
   R13        4.64181   0.00023  -0.00804   0.00000  -0.00801   4.63380
   R14        2.19728  -0.00065   0.02410   0.00000   0.02405   2.22133
   R15        2.91769  -0.00046  -0.00054   0.00000  -0.00057   2.91712
   R16        2.07170   0.00001  -0.00004   0.00000  -0.00002   2.07168
   R17        2.07069  -0.00003  -0.00007   0.00000  -0.00008   2.07061
   R18        2.07331   0.00002  -0.00003   0.00000  -0.00002   2.07329
   R19        2.84733   0.00000  -0.00061   0.00000  -0.00060   2.84673
   R20        2.08000  -0.00004  -0.00020   0.00000  -0.00020   2.07981
   R21        2.08045  -0.00004  -0.00021   0.00000  -0.00021   2.08024
   R22        2.62113   0.00038  -0.00069   0.00000  -0.00066   2.62047
   R23        2.65737  -0.00012   0.00022   0.00000   0.00021   2.65758
   R24        2.65214   0.00111   0.00005   0.00000   0.00007   2.65221
   R25        2.03476   0.00000  -0.00026   0.00000  -0.00026   2.03450
   R26        2.60054  -0.00115  -0.00211   0.00000  -0.00213   2.59841
   R27        1.91264   0.00006   0.00008   0.00000   0.00008   1.91272
   R28        2.52764   0.00059   0.00102   0.00000   0.00102   2.52866
   R29        2.03661   0.00002  -0.00002   0.00000  -0.00002   2.03659
   R30        3.96075   0.00405  -0.00993   0.00000  -0.00991   3.95084
   R31        2.91455  -0.00016   0.00053   0.00000   0.00053   2.91507
   R32        2.07304   0.00002  -0.00004   0.00000  -0.00004   2.07300
   R33        2.07257  -0.00005  -0.00015   0.00000  -0.00018   2.07240
   R34        2.06988   0.00009   0.00021   0.00000   0.00024   2.07012
   R35        2.84668  -0.00123  -0.00048   0.00000  -0.00051   2.84618
   R36        2.07968  -0.00001  -0.00001   0.00000  -0.00001   2.07966
   R37        2.08007   0.00004  -0.00015   0.00000  -0.00015   2.07992
   R38        2.62247  -0.00179  -0.00155   0.00000  -0.00158   2.62089
   R39        2.65530   0.00044   0.00166   0.00000   0.00167   2.65697
   R40        2.64280   0.00014   0.00271   0.00000   0.00268   2.64548
   R41        2.03306   0.00026   0.00085   0.00000   0.00085   2.03391
   R42        2.59528  -0.00038   0.00073   0.00000   0.00075   2.59603
   R43        1.91293  -0.00006  -0.00019   0.00000  -0.00019   1.91275
   R44        2.52535   0.00113   0.00005   0.00000   0.00005   2.52540
   R45        2.03479   0.00081   0.00060   0.00000   0.00060   2.03539
   R46        3.65858   0.01098   0.10546   0.00000   0.10543   3.76401
   R47        1.85844  -0.00122  -0.00011   0.00000  -0.00014   1.85830
   R48        2.38754   0.00266  -0.02220   0.00000  -0.02226   2.36529
   R49        3.52585   0.01777   0.07290   0.00000   0.07288   3.59873
   R50        2.39488   0.00121   0.00197   0.00000   0.00195   2.39683
   R51        2.58335  -0.00066  -0.00171   0.00000  -0.00171   2.58164
   R52        2.86978  -0.00064  -0.00172   0.00000  -0.00172   2.86807
   R53        4.23389   0.00362  -0.02265   0.00000  -0.02266   4.21123
   R54        2.76367   0.00058   0.00000   0.00000   0.00001   2.76368
   R55        1.91429   0.00008   0.00021   0.00000   0.00021   1.91449
   R56        2.89866  -0.00013   0.00031   0.00000   0.00031   2.89897
   R57        2.07695  -0.00036  -0.00061   0.00000  -0.00061   2.07634
   R58        2.07058   0.00035   0.00017   0.00000   0.00017   2.07076
   R59        2.40604   0.00609   0.00264   0.00000   0.00264   2.40868
   R60        2.55773   0.00331  -0.00002   0.00000  -0.00002   2.55771
   R61        5.31210   0.00440  -0.02388   0.00000  -0.02386   5.28824
   R62        1.91643  -0.00014   0.00002   0.00000   0.00002   1.91645
   R63        2.78788  -0.00010   0.00081   0.00000   0.00081   2.78869
   R64        2.06649  -0.00010   0.00009   0.00000   0.00009   2.06659
   R65        2.06867   0.00057   0.00013   0.00000   0.00013   2.06880
   R66        2.07215  -0.00052  -0.00006   0.00000  -0.00006   2.07209
   R67        2.07145   0.00009   0.00013   0.00000   0.00013   2.07158
   R68        2.06897   0.00000  -0.00009   0.00000  -0.00009   2.06889
   R69        2.06924  -0.00011  -0.00018   0.00000  -0.00018   2.06906
   R70        2.08185   0.00007  -0.00009   0.00000  -0.00009   2.08175
   R71        2.07521   0.00000  -0.00010   0.00000  -0.00010   2.07511
   R72        2.92182   0.00033  -0.00014   0.00000  -0.00014   2.92168
   R73        2.91771   0.00014   0.00011   0.00000   0.00011   2.91781
   R74        2.07930  -0.00008  -0.00014   0.00000  -0.00014   2.07916
   R75        2.07069  -0.00018   0.00026   0.00000   0.00026   2.07095
   R76        2.87996   0.00158  -0.00039   0.00000  -0.00039   2.87957
   R77        2.41791  -0.00498  -0.00325   0.00000  -0.00325   2.41467
   R78        4.02486   0.00282  -0.01359   0.00000  -0.01359   4.01126
   R79        2.55417  -0.00163   0.00182   0.00000   0.00182   2.55599
   R80        1.90958   0.00002   0.00012   0.00000   0.00012   1.90970
   R81        1.94258  -0.00475  -0.00128   0.00000  -0.00128   1.94130
   R82        2.07474  -0.00001  -0.00005   0.00000  -0.00005   2.07469
   R83        2.07272  -0.00002   0.00001   0.00000   0.00001   2.07273
   R84        2.07511  -0.00003  -0.00012   0.00000  -0.00012   2.07499
    A1        1.93054   0.00006  -0.00017   0.00000  -0.00017   1.93037
    A2        1.93995  -0.00009  -0.00017   0.00000  -0.00017   1.93978
    A3        1.93749   0.00007  -0.00040   0.00000  -0.00041   1.93708
    A4        1.89525   0.00009   0.00089   0.00000   0.00091   1.89616
    A5        1.88060  -0.00011   0.00013   0.00000   0.00012   1.88072
    A6        1.87795  -0.00003  -0.00025   0.00000  -0.00025   1.87771
    A7        1.97169  -0.00165   0.00123   0.00000   0.00118   1.97287
    A8        1.91126   0.00062   0.00004   0.00000   0.00006   1.91132
    A9        1.90918   0.00039  -0.00079   0.00000  -0.00077   1.90842
   A10        1.89763   0.00051   0.00003   0.00000   0.00005   1.89768
   A11        1.89758   0.00047  -0.00073   0.00000  -0.00072   1.89686
   A12        1.87393  -0.00027   0.00017   0.00000   0.00016   1.87409
   A13        1.98513  -0.00216  -0.00207   0.00000  -0.00208   1.98305
   A14        1.94390  -0.00005   0.00021   0.00000   0.00020   1.94410
   A15        1.91507   0.00119   0.00039   0.00000   0.00041   1.91548
   A16        1.89325   0.00078   0.00033   0.00000   0.00034   1.89358
   A17        1.86171   0.00065   0.00119   0.00000   0.00119   1.86290
   A18        1.85882  -0.00027   0.00012   0.00000   0.00012   1.85894
   A19        2.15156  -0.00015  -0.00392   0.00000  -0.00395   2.14761
   A20        1.99979   0.00035   0.00240   0.00000   0.00232   2.00210
   A21        2.13135  -0.00016   0.00170   0.00000   0.00181   2.13316
   A22        1.76230  -0.00021  -0.00465   0.00000  -0.00446   1.75785
   A23        1.90461   0.00188   0.00540   0.00000   0.00546   1.91007
   A24        1.93919  -0.00004  -0.00039   0.00000  -0.00039   1.93880
   A25        1.92219   0.00000   0.00062   0.00000   0.00063   1.92283
   A26        1.94051  -0.00001  -0.00003   0.00000  -0.00003   1.94049
   A27        1.88876   0.00002  -0.00068   0.00000  -0.00069   1.88807
   A28        1.88960   0.00001   0.00054   0.00000   0.00052   1.89012
   A29        1.88176   0.00002  -0.00006   0.00000  -0.00006   1.88170
   A30        1.97427   0.00044  -0.00319   0.00000  -0.00316   1.97111
   A31        1.90200  -0.00022  -0.00031   0.00000  -0.00031   1.90169
   A32        1.90674   0.00001   0.00115   0.00000   0.00113   1.90788
   A33        1.90467  -0.00008   0.00119   0.00000   0.00119   1.90586
   A34        1.91522  -0.00023   0.00097   0.00000   0.00096   1.91619
   A35        1.85723   0.00006   0.00038   0.00000   0.00039   1.85762
   A36        2.31608   0.00085  -0.00312   0.00000  -0.00308   2.31300
   A37        2.13787  -0.00089   0.00289   0.00000   0.00284   2.14071
   A38        1.82898   0.00004   0.00026   0.00000   0.00027   1.82925
   A39        1.91352  -0.00024  -0.00042   0.00000  -0.00043   1.91309
   A40        2.26144  -0.00014   0.00029   0.00000   0.00030   2.26174
   A41        2.10794   0.00038   0.00011   0.00000   0.00011   2.10805
   A42        1.89963   0.00032   0.00026   0.00000   0.00027   1.89990
   A43        2.18767  -0.00003   0.00054   0.00000   0.00054   2.18821
   A44        2.19575  -0.00029  -0.00088   0.00000  -0.00088   2.19487
   A45        1.91344   0.00044  -0.00006   0.00000  -0.00004   1.91340
   A46        2.18186  -0.00034  -0.00005   0.00000  -0.00006   2.18180
   A47        2.18746  -0.00010   0.00020   0.00000   0.00020   2.18766
   A48        1.86920  -0.00056  -0.00007   0.00000  -0.00008   1.86912
   A49        2.14534   0.00248  -0.00342   0.00000  -0.00333   2.14200
   A50        2.24603  -0.00193   0.00387   0.00000   0.00379   2.24982
   A51        1.94160  -0.00001  -0.00001   0.00000  -0.00001   1.94159
   A52        1.94132   0.00004  -0.00043   0.00000  -0.00042   1.94090
   A53        1.92284   0.00000   0.00027   0.00000   0.00026   1.92310
   A54        1.89016  -0.00002   0.00025   0.00000   0.00027   1.89043
   A55        1.88127   0.00001  -0.00024   0.00000  -0.00026   1.88101
   A56        1.88459  -0.00002   0.00017   0.00000   0.00017   1.88476
   A57        1.97828  -0.00230  -0.00305   0.00000  -0.00311   1.97517
   A58        1.90527   0.00033  -0.00048   0.00000  -0.00047   1.90481
   A59        1.90171   0.00104   0.00157   0.00000   0.00160   1.90331
   A60        1.90891   0.00070   0.00008   0.00000   0.00009   1.90900
   A61        1.90937   0.00064   0.00196   0.00000   0.00198   1.91135
   A62        1.85633  -0.00030   0.00010   0.00000   0.00010   1.85643
   A63        2.32201  -0.00205  -0.00454   0.00000  -0.00460   2.31741
   A64        2.13209   0.00170   0.00453   0.00000   0.00459   2.13668
   A65        1.82905   0.00035   0.00003   0.00000   0.00003   1.82909
   A66        1.90745   0.00053  -0.00001   0.00000   0.00000   1.90745
   A67        2.25986  -0.00058  -0.00241   0.00000  -0.00241   2.25745
   A68        2.11587   0.00005   0.00240   0.00000   0.00240   2.11827
   A69        1.90320  -0.00025   0.00039   0.00000   0.00038   1.90358
   A70        2.18958   0.00012   0.00020   0.00000   0.00020   2.18978
   A71        2.19036   0.00013  -0.00062   0.00000  -0.00062   2.18974
   A72        1.90597  -0.00001  -0.00056   0.00000  -0.00058   1.90539
   A73        2.19586   0.00008  -0.00125   0.00000  -0.00124   2.19463
   A74        2.18122  -0.00008   0.00174   0.00000   0.00175   2.18297
   A75        1.87909  -0.00061   0.00016   0.00000   0.00017   1.87926
   A76        2.18768   0.00183  -0.01701   0.00000  -0.01708   2.17061
   A77        2.21497  -0.00125   0.01615   0.00000   0.01622   2.23120
   A78        1.78901  -0.00123   0.00033   0.00000   0.00035   1.78936
   A79        1.99312  -0.00225  -0.00214   0.00000  -0.00215   1.99096
   A80        2.06578   0.00401  -0.00393   0.00000  -0.00396   2.06182
   A81        1.94442   0.00225   0.00646   0.00000   0.00643   1.95085
   A82        2.12796   0.00226   0.00570   0.00000   0.00572   2.13368
   A83        2.11174  -0.00078  -0.00432   0.00000  -0.00433   2.10741
   A84        2.04319  -0.00147  -0.00134   0.00000  -0.00135   2.04184
   A85        2.38068  -0.00025   0.00356   0.00000   0.00359   2.38427
   A86        2.13997   0.00214   0.00523   0.00000   0.00527   2.14524
   A87        2.07097  -0.00110  -0.00222   0.00000  -0.00224   2.06873
   A88        2.07073  -0.00102  -0.00317   0.00000  -0.00319   2.06754
   A89        1.98976   0.00036   0.00417   0.00000   0.00420   1.99396
   A90        1.89246   0.00174   0.00355   0.00000   0.00355   1.89601
   A91        1.90628  -0.00130  -0.00350   0.00000  -0.00353   1.90275
   A92        1.82317  -0.00176  -0.00485   0.00000  -0.00485   1.81831
   A93        1.94140   0.00088   0.00023   0.00000   0.00021   1.94162
   A94        1.90746   0.00013   0.00048   0.00000   0.00048   1.90794
   A95        2.10354  -0.00115   0.00369   0.00000   0.00376   2.10730
   A96        2.02312  -0.00451  -0.00316   0.00000  -0.00317   2.01995
   A97        2.15172   0.00590   0.00103   0.00000   0.00102   2.15274
   A98        1.87459   0.00418   0.02228   0.00000   0.02234   1.89693
   A99        2.06538  -0.00274  -0.00096   0.00000  -0.00095   2.06443
   A100       2.15076   0.00554   0.00405   0.00000   0.00405   2.15482
   A101       2.04899  -0.00243  -0.00116   0.00000  -0.00115   2.04784
   A102       1.90015  -0.00026  -0.00116   0.00000  -0.00116   1.89898
   A103       1.91383  -0.00020  -0.00087   0.00000  -0.00087   1.91296
   A104       1.91590  -0.00009  -0.00021   0.00000  -0.00021   1.91569
   A105       1.89685  -0.00027  -0.00073   0.00000  -0.00073   1.89612
   A106       1.91656  -0.00058  -0.00024   0.00000  -0.00024   1.91632
   A107       1.92032   0.00138   0.00316   0.00000   0.00316   1.92348
   A108       1.90132   0.00011   0.00086   0.00000   0.00086   1.90218
   A109       1.90654  -0.00002  -0.00080   0.00000  -0.00080   1.90574
   A110       1.97766  -0.00017  -0.00044   0.00000  -0.00044   1.97721
   A111       1.87430  -0.00001   0.00002   0.00000   0.00002   1.87432
   A112       1.89472   0.00007  -0.00003   0.00000  -0.00003   1.89470
   A113       1.90652   0.00003   0.00042   0.00000   0.00042   1.90693
   A114       1.83727  -0.00006  -0.00017   0.00000  -0.00017   1.83710
   A115       1.93376  -0.00001  -0.00061   0.00000  -0.00061   1.93315
   A116       1.92250  -0.00008   0.00053   0.00000   0.00053   1.92304
   A117       1.87674   0.00004  -0.00046   0.00000  -0.00046   1.87629
   A118       1.90407  -0.00003   0.00005   0.00000   0.00005   1.90412
   A119       1.98294   0.00012   0.00058   0.00000   0.00058   1.98352
   A120       1.92312  -0.00063  -0.00068   0.00000  -0.00068   1.92245
   A121       1.92101  -0.00016  -0.00003   0.00000  -0.00003   1.92098
   A122       2.04069   0.00094   0.00015   0.00000   0.00015   2.04083
   A123       1.85757   0.00026   0.00004   0.00000   0.00004   1.85761
   A124       1.85223  -0.00004  -0.00060   0.00000  -0.00060   1.85163
   A125       1.85936  -0.00039   0.00115   0.00000   0.00115   1.86051
   A126       2.39185  -0.00295  -0.01854   0.00000  -0.01854   2.37331
   A127       2.05996   0.00633   0.01198   0.00000   0.01199   2.07195
   A128       2.07430   0.00305   0.00562   0.00000   0.00562   2.07992
   A129       2.14843  -0.00931  -0.01734   0.00000  -0.01733   2.13110
   A130       2.08949   0.00165   0.00642   0.00000   0.00645   2.09594
   A131       2.09725  -0.00147  -0.00498   0.00000  -0.00494   2.09231
   A132       2.07814   0.00062   0.00272   0.00000   0.00276   2.08091
   A133       1.93052   0.00001   0.00018   0.00000   0.00018   1.93070
   A134       1.93568   0.00002  -0.00025   0.00000  -0.00025   1.93542
   A135       1.94916   0.00008   0.00026   0.00000   0.00026   1.94942
   A136       1.88066  -0.00002  -0.00021   0.00000  -0.00021   1.88045
   A137       1.88164   0.00000   0.00005   0.00000   0.00005   1.88169
   A138       1.88368  -0.00009  -0.00004   0.00000  -0.00004   1.88364
   A139       1.78203   0.00002   0.01460   0.00000   0.01458   1.79661
   A140       1.64889  -0.00439   0.03261   0.00000   0.03267   1.68157
   A141       1.59848  -0.00075   0.00812   0.00000   0.00814   1.60661
   A142       1.66314   0.00110  -0.00262   0.00000  -0.00261   1.66053
   A143       2.85225   0.00438  -0.04740   0.00000  -0.04740   2.80485
   A144       1.50049   0.00097  -0.00428   0.00000  -0.00442   1.49608
   A145       1.49960   0.00139  -0.03942   0.00000  -0.03942   1.46018
   A146       1.53917  -0.00490  -0.01548   0.00000  -0.01534   1.52383
   A147       1.63724  -0.00082   0.00815   0.00000   0.00809   1.64533
   A148       1.35565   0.00299  -0.00721   0.00000  -0.00723   1.34842
   A149       1.57329   0.00527   0.00440   0.00000   0.00456   1.57785
   A150       1.41954  -0.00091   0.00682   0.00000   0.00687   1.42641
   A151       1.61439   0.00122  -0.01282   0.00000  -0.01274   1.60165
   A152       3.02655  -0.00262  -0.01225   0.00000  -0.01220   3.01434
   A153       3.28163   0.00140  -0.02482   0.00000  -0.02484   3.25679
   A154       3.26161   0.00035   0.00550   0.00000   0.00553   3.26714
   A155       3.12558   0.00195   0.06052   0.00000   0.06050   3.18607
   A156       3.27526   0.00162  -0.01600   0.00000  -0.01603   3.25923
   A157       3.22019   0.00396   0.01757   0.00000   0.01757   3.23776
    D1        1.06924  -0.00002   0.00021   0.00000   0.00023   1.06946
    D2       -3.09621  -0.00005   0.00111   0.00000   0.00112  -3.09509
    D3       -1.04697   0.00021   0.00088   0.00000   0.00090  -1.04607
    D4       -1.03756  -0.00012  -0.00069   0.00000  -0.00070  -1.03826
    D5        1.08018  -0.00014   0.00021   0.00000   0.00020   1.08037
    D6        3.12942   0.00011  -0.00002   0.00000  -0.00002   3.12940
    D7       -3.12719  -0.00007   0.00000   0.00000   0.00000  -3.12720
    D8       -1.00945  -0.00009   0.00090   0.00000   0.00089  -1.00856
    D9        1.03979   0.00016   0.00067   0.00000   0.00067   1.04046
   D10       -1.20369   0.00047   0.00254   0.00000   0.00254  -1.20115
   D11        0.94220  -0.00016   0.00159   0.00000   0.00158   0.94378
   D12        2.99597   0.00023   0.00211   0.00000   0.00211   2.99807
   D13        2.95406   0.00042   0.00165   0.00000   0.00166   2.95572
   D14       -1.18323  -0.00021   0.00070   0.00000   0.00070  -1.18254
   D15        0.87053   0.00018   0.00122   0.00000   0.00122   0.87175
   D16        0.91907   0.00021   0.00183   0.00000   0.00183   0.92090
   D17        3.06496  -0.00042   0.00088   0.00000   0.00087   3.06583
   D18       -1.16446  -0.00003   0.00140   0.00000   0.00140  -1.16306
   D19       -0.49106  -0.00047   0.00469   0.00000   0.00467  -0.48639
   D20        2.68364  -0.00176  -0.00202   0.00000  -0.00206   2.68159
   D21       -2.66444   0.00053   0.00563   0.00000   0.00563  -2.65882
   D22        0.51026  -0.00076  -0.00108   0.00000  -0.00110   0.50916
   D23        1.62257   0.00015   0.00473   0.00000   0.00473   1.62730
   D24       -1.48592  -0.00114  -0.00197   0.00000  -0.00199  -1.48791
   D25       -3.05149  -0.00090   0.00066   0.00000   0.00068  -3.05082
   D26        0.05455   0.00050   0.00786   0.00000   0.00790   0.06245
   D27        3.08204   0.00224   0.04535   0.00000   0.04539   3.12744
   D28       -0.02687   0.00096   0.03881   0.00000   0.03885   0.01198
   D29       -0.13053  -0.00173  -0.04150   0.00000  -0.04147  -0.17201
   D30       -0.08569  -0.00112  -0.03648   0.00000  -0.03653  -0.12222
   D31        2.09367  -0.00291  -0.03312   0.00000  -0.03310   2.06057
   D32       -1.03439   0.00000  -0.00099   0.00000  -0.00099  -1.03538
   D33        1.08747   0.00003  -0.00180   0.00000  -0.00179   1.08567
   D34        3.11001  -0.00001  -0.00088   0.00000  -0.00088   3.10913
   D35       -3.12700   0.00001  -0.00029   0.00000  -0.00029  -3.12728
   D36       -1.00514   0.00004  -0.00110   0.00000  -0.00109  -1.00623
   D37        1.01740   0.00000  -0.00018   0.00000  -0.00018   1.01722
   D38        1.07149  -0.00001  -0.00059   0.00000  -0.00060   1.07088
   D39       -3.08984   0.00002  -0.00141   0.00000  -0.00141  -3.09125
   D40       -1.06730  -0.00002  -0.00049   0.00000  -0.00050  -1.06780
   D41       -0.11270  -0.00017  -0.00280   0.00000  -0.00280  -0.11549
   D42        3.00077  -0.00007  -0.00128   0.00000  -0.00127   2.99950
   D43       -2.23305  -0.00013  -0.00113   0.00000  -0.00113  -2.23419
   D44        0.88042  -0.00002   0.00039   0.00000   0.00039   0.88081
   D45        2.02136  -0.00003  -0.00283   0.00000  -0.00282   2.01854
   D46       -1.14835   0.00008  -0.00131   0.00000  -0.00130  -1.14965
   D47        3.11847  -0.00021  -0.00277   0.00000  -0.00276   3.11571
   D48        0.00291   0.00007  -0.00165   0.00000  -0.00165   0.00126
   D49        0.00141  -0.00029  -0.00414   0.00000  -0.00413  -0.00272
   D50       -3.11415  -0.00001  -0.00302   0.00000  -0.00302  -3.11717
   D51       -3.12007   0.00024   0.00447   0.00000   0.00446  -3.11561
   D52        0.00480   0.00004   0.00050   0.00000   0.00050   0.00530
   D53        0.00014   0.00034   0.00557   0.00000   0.00556   0.00570
   D54        3.12502   0.00013   0.00160   0.00000   0.00160   3.12662
   D55       -0.00249   0.00013   0.00121   0.00000   0.00120  -0.00129
   D56       -2.93489   0.00049  -0.00108   0.00000  -0.00108  -2.93597
   D57        3.11575  -0.00012   0.00020   0.00000   0.00020   3.11595
   D58        0.18336   0.00024  -0.00208   0.00000  -0.00208   0.18128
   D59       -0.00173  -0.00028  -0.00508   0.00000  -0.00508  -0.00680
   D60        3.10989  -0.00008  -0.00136   0.00000  -0.00135   3.10854
   D61       -3.12651  -0.00007  -0.00111   0.00000  -0.00111  -3.12762
   D62       -0.01489   0.00012   0.00261   0.00000   0.00261  -0.01228
   D63        0.00256   0.00009   0.00239   0.00000   0.00239   0.00495
   D64        2.91891   0.00042   0.00365   0.00000   0.00367   2.92258
   D65       -3.10894  -0.00010  -0.00134   0.00000  -0.00135  -3.11028
   D66       -0.19259   0.00023  -0.00008   0.00000  -0.00006  -0.19265
   D67       -1.99844   0.00112   0.01034   0.00000   0.01016  -1.98828
   D68        1.14029   0.00131   0.00226   0.00000   0.00246   1.14274
   D69        2.77993   0.00029   0.01265   0.00000   0.01265   2.79258
   D70       -0.44026  -0.00367  -0.00493   0.00000  -0.00492  -0.44518
   D71        1.40028   0.00121   0.00832   0.00000   0.00813   1.40841
   D72       -1.74418   0.00140   0.00024   0.00000   0.00043  -1.74375
   D73       -0.10454   0.00038   0.01063   0.00000   0.01062  -0.09392
   D74        2.95846  -0.00358  -0.00695   0.00000  -0.00695   2.95151
   D75       -1.05741  -0.00013  -0.00189   0.00000  -0.00191  -1.05932
   D76        3.09343   0.00029   0.00043   0.00000   0.00042   3.09386
   D77        1.07293  -0.00012  -0.00030   0.00000  -0.00032   1.07261
   D78        1.05138  -0.00014  -0.00187   0.00000  -0.00186   1.04952
   D79       -1.08096   0.00028   0.00045   0.00000   0.00047  -1.08049
   D80       -3.10146  -0.00012  -0.00028   0.00000  -0.00027  -3.10173
   D81        3.14057  -0.00014  -0.00175   0.00000  -0.00175   3.13882
   D82        1.00822   0.00028   0.00056   0.00000   0.00058   1.00881
   D83       -1.01228  -0.00013  -0.00016   0.00000  -0.00016  -1.01243
   D84        0.09177   0.00033   0.00497   0.00000   0.00498   0.09675
   D85       -3.05864   0.00065   0.01094   0.00000   0.01096  -3.04768
   D86        2.22209  -0.00030   0.00233   0.00000   0.00233   2.22442
   D87       -0.92832   0.00002   0.00830   0.00000   0.00830  -0.92002
   D88       -2.03430   0.00010   0.00361   0.00000   0.00361  -2.03068
   D89        1.09847   0.00042   0.00958   0.00000   0.00959   1.10807
   D90        3.13018   0.00092   0.00655   0.00000   0.00657   3.13675
   D91       -0.01568   0.00006   0.00338   0.00000   0.00337  -0.01231
   D92       -0.00369   0.00063   0.00133   0.00000   0.00133  -0.00236
   D93        3.13364  -0.00023  -0.00185   0.00000  -0.00187   3.13177
   D94       -3.13249  -0.00083  -0.00620   0.00000  -0.00621  -3.13870
   D95        0.01951  -0.00015  -0.00295   0.00000  -0.00296   0.01656
   D96        0.00243  -0.00060  -0.00170   0.00000  -0.00170   0.00073
   D97       -3.12875   0.00008   0.00156   0.00000   0.00155  -3.12720
   D98        0.00368  -0.00044  -0.00048   0.00000  -0.00049   0.00319
   D99        3.09092  -0.00098  -0.01132   0.00000  -0.01139   3.07953
   D100      -3.13407   0.00034   0.00241   0.00000   0.00243  -3.13164
   D101      -0.04683  -0.00020  -0.00843   0.00000  -0.00848  -0.05530
   D102      -0.00024   0.00035   0.00147   0.00000   0.00148   0.00124
   D103      -3.12545   0.00076   0.00536   0.00000   0.00535  -3.12010
   D104       3.13094  -0.00033  -0.00177   0.00000  -0.00177   3.12916
   D105       0.00572   0.00008   0.00211   0.00000   0.00210   0.00783
   D106      -0.00208   0.00005  -0.00061   0.00000  -0.00061  -0.00269
   D107      -3.08822   0.00047   0.01219   0.00000   0.01216  -3.07607
   D108       3.12331  -0.00035  -0.00450   0.00000  -0.00449   3.11882
   D109       0.03716   0.00007   0.00831   0.00000   0.00828   0.04544
   D110       0.32219   0.00095  -0.00215   0.00000  -0.00213   0.32006
   D111      -2.80939   0.00042   0.01959   0.00000   0.01966  -2.78972
   D112       1.90626   0.00039   0.00422   0.00000   0.00425   1.91051
   D113      -2.95307  -0.00067   0.01385   0.00000   0.01390  -2.93917
   D114      -1.33629   0.00087   0.00433   0.00000   0.00422  -1.33207
   D115      -2.88418   0.00036  -0.01611   0.00000  -0.01610  -2.90029
   D116       0.26742  -0.00017   0.00562   0.00000   0.00569   0.27311
   D117      -1.30011  -0.00020  -0.00974   0.00000  -0.00973  -1.30984
   D118       0.12374  -0.00126  -0.00012   0.00000  -0.00007   0.12367
   D119       1.74052   0.00028  -0.00964   0.00000  -0.00976   1.73077
   D120       0.10507   0.00041   0.00683   0.00000   0.00687   0.11194
   D121      -2.15123  -0.00230   0.01297   0.00000   0.01305  -2.13819
   D122      -0.01949  -0.00075   0.01996   0.00000   0.01992   0.00042
   D123       3.11228  -0.00022  -0.00136   0.00000  -0.00145   3.11083
   D124      -1.62333   0.00038   0.00843   0.00000   0.00850  -1.61482
   D125      -3.02419   0.00081   0.00414   0.00000   0.00413  -3.02006
   D126       1.64412   0.00073   0.01826   0.00000   0.01817   1.66229
   D127      -2.12813  -0.00038   0.02468   0.00000   0.02467  -2.10346
   D128       1.00364   0.00015   0.00336   0.00000   0.00330   1.00694
   D129       2.55122   0.00074   0.01315   0.00000   0.01325   2.56448
   D130       1.15036   0.00118   0.00887   0.00000   0.00889   1.15924
   D131      -0.46451   0.00110   0.02298   0.00000   0.02292  -0.44159
   D132       0.88664  -0.00030  -0.00206   0.00000  -0.00202   0.88462
   D133      -2.28181   0.00038  -0.00014   0.00000  -0.00011  -2.28192
   D134       0.08396   0.00099   0.01349   0.00000   0.01350   0.09747
   D135      -3.11757   0.00134   0.01026   0.00000   0.01026  -3.10731
   D136      -3.03177   0.00033   0.01169   0.00000   0.01171  -3.02007
   D137       0.04988   0.00068   0.00845   0.00000   0.00846   0.05834
   D138      -1.11820  -0.00035   0.00029   0.00000   0.00029  -1.11790
   D139       0.92427  -0.00030   0.00036   0.00000   0.00036   0.92463
   D140       3.05404  -0.00040   0.00001   0.00000   0.00001   3.05405
   D141       1.99779   0.00036   0.00222   0.00000   0.00222   2.00001
   D142      -2.24292   0.00040   0.00229   0.00000   0.00228  -2.24064
   D143      -0.11315   0.00031   0.00194   0.00000   0.00194  -0.11122
   D144       3.11662   0.00104  -0.03926   0.00000  -0.03925   3.07737
   D145       1.33597   0.00096  -0.05327   0.00000  -0.05325   1.28272
   D146      -1.51562  -0.00344  -0.00558   0.00000  -0.00556  -1.52118
   D147      -0.17338  -0.00035  -0.01355   0.00000  -0.01354  -0.18692
   D148      -1.59993   0.00114   0.00851   0.00000   0.00849  -1.59144
   D149       0.42259   0.00030   0.00727   0.00000   0.00727   0.42986
   D150       2.49968   0.00073   0.00790   0.00000   0.00789   2.50757
   D151       1.60160   0.00079   0.01171   0.00000   0.01170   1.61330
   D152      -2.65907  -0.00005   0.01047   0.00000   0.01048  -2.64859
   D153      -0.58198   0.00038   0.01110   0.00000   0.01110  -0.57088
   D154       0.69893  -0.00013   0.00228   0.00000   0.00230   0.70124
   D155      -2.54453   0.00277   0.02119   0.00000   0.02122  -2.52331
   D156      -1.36368  -0.00130  -0.00112   0.00000  -0.00111  -1.36479
   D157       1.67605   0.00160   0.01780   0.00000   0.01780   1.69385
   D158       2.86373  -0.00088   0.00098   0.00000   0.00099   2.86472
   D159      -0.37973   0.00202   0.01990   0.00000   0.01991  -0.35982
   D160       0.89425  -0.00182  -0.01844   0.00000  -0.01840   0.87585
   D161      -2.13771  -0.00427  -0.03862   0.00000  -0.03856  -2.17627
   D162       0.02688  -0.00162  -0.01265   0.00000  -0.01266   0.01422
   D163      -2.90619  -0.00335  -0.02394   0.00000  -0.02395  -2.93014
   D164       3.06350   0.00088   0.00696   0.00000   0.00697   3.07046
   D165       0.13042  -0.00084  -0.00433   0.00000  -0.00432   0.12610
   D166      -2.66889   0.00136   0.02460   0.00000   0.02461  -2.64428
   D167       0.51453   0.00103   0.03331   0.00000   0.03324   0.54777
   D168      -1.15849   0.00220   0.02523   0.00000   0.02523  -1.13327
   D169       2.07835   0.00630   0.04044   0.00000   0.04047   2.11882
   D170      -2.92996   0.00102   0.00898   0.00000   0.00898  -2.92097
   D171      -0.85678   0.00042   0.00690   0.00000   0.00690  -0.84988
   D172       1.25480   0.00194   0.01012   0.00000   0.01012   1.26492
   D173       0.41832  -0.00064  -0.00221   0.00000  -0.00221   0.41611
   D174       2.49150  -0.00124  -0.00430   0.00000  -0.00430   2.48720
   D175      -1.68010   0.00028  -0.00108   0.00000  -0.00108  -1.68118
   D176       1.08560   0.00004  -0.00027   0.00000  -0.00027   1.08533
   D177       3.12893  -0.00012  -0.00064   0.00000  -0.00064   3.12828
   D178      -1.03041  -0.00008   0.00099   0.00000   0.00099  -1.02942
   D179      -0.91354   0.00009   0.00051   0.00000   0.00051  -0.91303
   D180       1.12979  -0.00007   0.00014   0.00000   0.00014   1.12993
   D181      -3.02954  -0.00003   0.00176   0.00000   0.00176  -3.02778
   D182      -3.02244   0.00002   0.00040   0.00000   0.00040  -3.02204
   D183      -0.97911  -0.00014   0.00003   0.00000   0.00003  -0.97909
   D184       1.14474  -0.00010   0.00166   0.00000   0.00166   1.14639
   D185      -3.06050   0.00005   0.00054   0.00000   0.00054  -3.05995
   D186      -0.97486   0.00004   0.00023   0.00000   0.00023  -0.97463
   D187       1.12696   0.00000   0.00018   0.00000   0.00018   1.12715
   D188      -1.05199  -0.00008   0.00066   0.00000   0.00066  -1.05133
   D189       1.03365  -0.00009   0.00035   0.00000   0.00035   1.03400
   D190       3.13547  -0.00013   0.00030   0.00000   0.00030   3.13577
   D191       1.04150   0.00004   0.00049   0.00000   0.00049   1.04199
   D192       3.12713   0.00003   0.00018   0.00000   0.00018   3.12732
   D193      -1.05423  -0.00001   0.00013   0.00000   0.00013  -1.05410
   D194      -2.62364   0.00088   0.00117   0.00000   0.00115  -2.62249
   D195       0.55108  -0.00120  -0.01006   0.00000  -0.01004   0.54105
   D196       1.50675   0.00111   0.00244   0.00000   0.00242   1.50917
   D197      -1.60172  -0.00098  -0.00879   0.00000  -0.00877  -1.61048
   D198      -0.46790   0.00101   0.00216   0.00000   0.00214  -0.46577
   D199       2.70682  -0.00108  -0.00907   0.00000  -0.00905   2.69777
   D200      -3.08080   0.00887   0.03241   0.00000   0.03240  -3.04841
   D201       0.02615   0.01131   0.04440   0.00000   0.04442   0.07057
   D202       2.99870   0.00586   0.12203   0.00000   0.12209   3.12079
   D203      -1.50443   0.00544   0.13546   0.00000   0.13548  -1.36894
   D204       1.34924   0.00978   0.08892   0.00000   0.08889   1.43813
   D205      -0.00632   0.00656   0.09596   0.00000   0.09591   0.08960
   D206       0.00340   0.00158   0.01161   0.00000   0.01164   0.01503
   D207       2.93875   0.00609   0.03731   0.00000   0.03732   2.97608
   D208      -3.10329  -0.00095  -0.00054   0.00000  -0.00056  -3.10384
   D209      -0.16793   0.00357   0.02515   0.00000   0.02513  -0.14280
         Item               Value     Threshold  Converged?
 Maximum Force            0.017747     0.000450     NO 
 RMS     Force            0.002008     0.000300     NO 
 Maximum Displacement     0.785401     0.001800     NO 
 RMS     Displacement     0.116398     0.001200     NO 
 Predicted change in Energy=-6.603456D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.661601    1.162768    0.950002
      2          6           0       -6.096775    0.064153   -0.042300
      3          6           0       -5.124592   -1.132558   -0.082282
      4          6           0       -3.767660   -0.798065   -0.696759
      5          8           0       -3.607209    0.110840   -1.559637
      6          8           0       -2.748258   -1.573194   -0.269732
      7          6           0       -2.573982    4.896017   -1.550511
      8          6           0       -1.278262    4.927851   -2.388975
      9          6           0       -0.395102    3.731001   -2.150452
     10          6           0       -0.464248    2.680018   -1.248467
     11          7           0        0.749304    3.466273   -2.923770
     12          6           0        1.319608    2.293947   -2.486646
     13          7           0        0.605624    1.798815   -1.469001
     14          6           0        4.440768    3.416529    2.572627
     15          6           0        4.771366    1.918574    2.735177
     16          6           0        3.842259    1.019456    1.962663
     17          6           0        2.817511    1.273312    1.063226
     18          7           0        3.896707   -0.382205    2.058810
     19          6           0        2.935738   -0.925776    1.241324
     20          7           0        2.272867    0.059320    0.628044
     21          1           0       -4.684701    1.574988    0.665841
     22          1           0       -5.591958    0.767285    1.974416
     23          1           0       -6.383087    1.989647    0.962153
     24          1           0       -7.096484   -0.302229    0.230884
     25          1           0       -6.168705    0.492166   -1.049571
     26          1           0       -4.959941   -1.548117    0.920024
     27          1           0       -5.556726   -1.942843   -0.689849
     28          1           0       -3.167284    4.001956   -1.775206
     29          1           0       -3.187345    5.777208   -1.769345
     30          1           0       -2.351214    4.900520   -0.476238
     31          1           0       -1.543894    4.974703   -3.455996
     32          1           0       -0.722612    5.851498   -2.165526
     33          1           0       -1.196970    2.477198   -0.486188
     34          1           0        1.084288    4.037530   -3.689231
     35          1           0        2.193419    1.833205   -2.917506
     36          1           0        4.517914    3.729099    1.523951
     37          1           0        3.426415    3.639387    2.924899
     38          1           0        5.142221    4.023806    3.155044
     39          1           0        4.731616    1.654106    3.802698
     40          1           0        5.808093    1.742154    2.410366
     41          1           0        2.437143    2.216405    0.710640
     42          1           0        4.533183   -0.906303    2.645949
     43          1           0        2.730418   -1.976587    1.124089
     44          8           0       -0.799539   -0.828439   -1.499507
     45          1           0       -1.239715   -0.201805   -2.116427
     46          1           0       -1.756374   -1.247728   -0.810085
     47          6           0        2.846090   -1.863292   -2.322368
     48          8           0        2.175153   -0.807626   -2.112341
     49          7           0        2.270095   -3.101963   -2.338887
     50          6           0        0.825901   -3.308209   -2.235901
     51          6           0        0.316969   -3.494949   -0.800813
     52          8           0        0.786680   -2.792696    0.153577
     53          7           0       -0.709957   -4.363589   -0.649805
     54          1           0        0.315754   -2.400395   -2.586443
     55          1           0        0.539618   -4.153389   -2.871890
     56          1           0        2.864197   -3.909983   -2.482167
     57          1           0       -1.063985   -4.837040   -1.473814
     58          6           0       -1.498718   -4.483117    0.591681
     59          1           0       -2.104806   -5.391813    0.538121
     60          1           0       -0.823426   -4.563000    1.449644
     61          1           0       -2.150227   -3.608169    0.702657
     62          6           0        4.336463   -1.792971   -2.600402
     63          1           0        4.498781   -1.253428   -3.540760
     64          1           0        4.824149   -1.219315   -1.805616
     65          1           0        4.809322   -2.777488   -2.677426
     66          6           0       -1.930942    0.094160    4.505137
     67          1           0       -2.158223   -0.977828    4.618016
     68          1           0       -2.760513    0.618847    4.997415
     69          6           0       -1.941887    0.502669    3.014033
     70          1           0       -2.942681    0.344604    2.585125
     71          1           0       -1.728030    1.573010    2.915869
     72          8           0       -0.513936    0.396352    1.071028
     73          6           0       -0.968276   -0.222070    2.092725
     74          7           0       -0.632363   -1.503578    2.365407
     75          1           0       -1.035157   -1.973968    3.163992
     76          1           0       -0.096578   -2.049256    1.679482
     77          6           0       -0.612986    0.438687    5.232015
     78          1           0       -0.422090    1.519208    5.195065
     79          1           0       -0.659594    0.143400    6.287330
     80          1           0        0.246804   -0.070093    4.776392
     81         29           0        0.707381   -0.097013   -0.593513
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0947046      0.0774608      0.0705253
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5096.5942118781 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33570 LenP2D=  121426.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.46D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Lowest energy guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999960   -0.004336    0.006573    0.004320 Ang=  -1.03 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999766    0.009443   -0.016090   -0.010939 Ang=   2.48 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48625561     A.U. after   15 cycles
            NFock= 15  Conv=0.38D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33570 LenP2D=  121426.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000081660    0.000064251    0.000048529
      3        6          -0.000219788   -0.000013236   -0.000032993
      4        6           0.001155574   -0.000452622   -0.001058342
      5        8           0.000014558    0.000508956    0.000770870
      6        8          -0.002488587   -0.001024198   -0.000740078
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000084104    0.000016557   -0.000041064
      9        6           0.000426594    0.000115897    0.000033025
     10        6          -0.000190252   -0.000557189   -0.000305041
     11        7          -0.000091908    0.000036738    0.000084205
     12        6          -0.000222563   -0.000142782   -0.000115679
     13        7           0.000473991   -0.001517044   -0.001245793
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000088884    0.000087352    0.000069945
     16        6           0.000026688   -0.000188252    0.000231198
     17        6          -0.001613909    0.001531548    0.000802682
     18        7          -0.000415233    0.000083255   -0.000148837
     19        6          -0.000586668   -0.000535767    0.000446760
     20        7           0.000314053   -0.005158613   -0.001379090
     21        1          -0.000025942   -0.000016677    0.000020598
     22        1          -0.000007878   -0.000007398   -0.000044767
     23        1          -0.000027736   -0.000029471    0.000009260
     24        1           0.000018203   -0.000029059   -0.000042573
     25        1           0.000011048    0.000007008   -0.000008712
     26        1           0.000015918    0.000023807    0.000018799
     27        1          -0.000000454   -0.000001269   -0.000062216
     28        1          -0.000030224    0.000027201    0.000055703
     29        1          -0.000056101   -0.000011113   -0.000030670
     30        1           0.000019068    0.000029624    0.000009222
     31        1          -0.000050315    0.000010452   -0.000024495
     32        1          -0.000067354    0.000034263    0.000034227
     33        1           0.000170435   -0.000047075    0.000026801
     34        1          -0.000018514    0.000006559   -0.000000907
     35        1           0.000009326   -0.000023109   -0.000072205
     36        1           0.000022511   -0.000019618   -0.000017404
     37        1          -0.000011475   -0.000037951   -0.000002860
     38        1          -0.000002252    0.000012707    0.000012296
     39        1           0.000051364   -0.000026435   -0.000001056
     40        1          -0.000021159    0.000107526    0.000014513
     41        1           0.000098654    0.000012880    0.000074412
     42        1          -0.000052461   -0.000109806    0.000110171
     43        1           0.000192451    0.000186472    0.000008587
     44        8           0.001814424   -0.003342176   -0.006178024
     45        1          -0.000202778    0.000942401    0.000660448
     46        1           0.004544758    0.002545318    0.002229738
     47        6          -0.000236528   -0.000488018   -0.000661099
     48        8          -0.001400538    0.001273395   -0.001778526
     49        7          -0.000401808    0.000239576   -0.000157410
     50        6          -0.000146406    0.000619798   -0.000152912
     51        6           0.001313844   -0.001625648   -0.000879246
     52        8          -0.000206419    0.001265789    0.001743585
     53        7           0.000173179   -0.000080099   -0.000032609
     54        1           0.000485067   -0.000028657    0.000300261
     55        1          -0.000030556    0.000008468   -0.000111747
     56        1          -0.000121023   -0.000059774    0.000190559
     57        1          -0.000134717    0.000008095    0.000005531
     58        6          -0.000249156    0.000163102    0.000153917
     59        1           0.000001288    0.000031277   -0.000013149
     60        1          -0.000045775    0.000147745    0.000056553
     61        1          -0.000005462   -0.000014276   -0.000159045
     62        6          -0.000010337    0.000294850    0.000188453
     63        1           0.000034414   -0.000014419   -0.000000734
     64        1          -0.000063831    0.000014849   -0.000009411
     65        1          -0.000008235   -0.000025662    0.000043586
     66        6           0.000232285   -0.000167219    0.000122998
     67        1           0.000014672    0.000034863    0.000072398
     68        1          -0.000000440    0.000080635    0.000108841
     69        6           0.000280405    0.000150320    0.000567238
     70        1           0.000036524    0.000097468    0.000111084
     71        1          -0.000064086    0.000191209   -0.000109506
     72        8           0.001633107    0.001823319    0.002171533
     73        6          -0.000137984   -0.003196797   -0.000543900
     74        7          -0.001230142    0.001289575   -0.001957824
     75        1          -0.000073770    0.000093265    0.000014599
     76        1           0.000237296   -0.000580687    0.000645189
     77        6          -0.000002964   -0.000026260   -0.000039383
     78        1           0.000001139    0.000022544   -0.000005795
     79        1          -0.000016914    0.000006570   -0.000003476
     80        1          -0.000016848    0.000005419   -0.000007753
     81       29          -0.002909884    0.005127293    0.005957429
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006178024 RMS     0.001027433

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005234168 RMS     0.000637344
 Search for a local minimum.
 Step number   6 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    3    2    5    4
                                                      6
 ITU=  0 -1  0 -1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00252   0.00453   0.00470   0.00543   0.00548
     Eigenvalues ---    0.00686   0.00689   0.00715   0.00719   0.00877
     Eigenvalues ---    0.00919   0.01052   0.01107   0.01214   0.01292
     Eigenvalues ---    0.01319   0.01370   0.01378   0.01431   0.01579
     Eigenvalues ---    0.01600   0.01648   0.01697   0.01802   0.01828
     Eigenvalues ---    0.01844   0.01933   0.01945   0.01991   0.02101
     Eigenvalues ---    0.02127   0.02180   0.02241   0.02282   0.02289
     Eigenvalues ---    0.02331   0.02354   0.02372   0.02571   0.03029
     Eigenvalues ---    0.03178   0.03209   0.03262   0.03382   0.03482
     Eigenvalues ---    0.03553   0.03636   0.03960   0.04158   0.04295
     Eigenvalues ---    0.04702   0.04753   0.05110   0.05121   0.05182
     Eigenvalues ---    0.05359   0.05372   0.05383   0.05403   0.05419
     Eigenvalues ---    0.05436   0.05478   0.05478   0.05525   0.05528
     Eigenvalues ---    0.05635   0.06313   0.06478   0.06902   0.07361
     Eigenvalues ---    0.07492   0.07566   0.07605   0.07804   0.08302
     Eigenvalues ---    0.08462   0.08486   0.09054   0.09376   0.09440
     Eigenvalues ---    0.09485   0.09572   0.10044   0.10086   0.10111
     Eigenvalues ---    0.10435   0.10799   0.11681   0.12190   0.12342
     Eigenvalues ---    0.12695   0.12874   0.12908   0.13127   0.13252
     Eigenvalues ---    0.13314   0.13750   0.14774   0.15584   0.15814
     Eigenvalues ---    0.15982   0.15989   0.15990   0.15993   0.15996
     Eigenvalues ---    0.15996   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16047   0.16271   0.17211   0.18213   0.19712
     Eigenvalues ---    0.20694   0.21417   0.21898   0.21946   0.22013
     Eigenvalues ---    0.22090   0.22201   0.22338   0.22363   0.22707
     Eigenvalues ---    0.22746   0.22917   0.23474   0.23740   0.24162
     Eigenvalues ---    0.24647   0.24876   0.24914   0.24948   0.24989
     Eigenvalues ---    0.24995   0.25342   0.25828   0.27966   0.28028
     Eigenvalues ---    0.28106   0.28155   0.28185   0.28232   0.28265
     Eigenvalues ---    0.29515   0.30023   0.30704   0.31661   0.31700
     Eigenvalues ---    0.33505   0.33557   0.33607   0.33619   0.33630
     Eigenvalues ---    0.33631   0.33635   0.33658   0.33724   0.33749
     Eigenvalues ---    0.33898   0.33904   0.33922   0.33930   0.33952
     Eigenvalues ---    0.33956   0.34008   0.34018   0.34029   0.34037
     Eigenvalues ---    0.34041   0.34060   0.34096   0.34107   0.34156
     Eigenvalues ---    0.34161   0.34171   0.34181   0.34269   0.34271
     Eigenvalues ---    0.34275   0.34394   0.35005   0.35026   0.36266
     Eigenvalues ---    0.36272   0.36360   0.36391   0.38624   0.39345
     Eigenvalues ---    0.39797   0.42384   0.42553   0.44370   0.45292
     Eigenvalues ---    0.45426   0.45434   0.45584   0.45608   0.45619
     Eigenvalues ---    0.45863   0.49058   0.49335   0.49469   0.49550
     Eigenvalues ---    0.53664   0.54226   0.54864   0.55050   0.55445
     Eigenvalues ---    0.71949   0.74016   0.75369   0.758711000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.37206359D-03 EMin= 2.29995593D-03
 Quartic linear search produced a step of -0.01557.
 Iteration  1 RMS(Cart)=  0.05505632 RMS(Int)=  0.00043761
 Iteration  2 RMS(Cart)=  0.00143452 RMS(Int)=  0.00005753
 New curvilinear step failed, DQL= 5.56D-06 SP=-8.22D-03.
 ITry= 1 IFail=1 DXMaxC= 2.64D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04957381 RMS(Int)=  0.00035294
 Iteration  2 RMS(Cart)=  0.00115886 RMS(Int)=  0.00004647
 New curvilinear step failed, DQL= 3.77D-06 SP=-1.50D-02.
 ITry= 2 IFail=1 DXMaxC= 2.38D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04408252 RMS(Int)=  0.00027769
 Iteration  2 RMS(Cart)=  0.00091304 RMS(Int)=  0.00003659
 New curvilinear step failed, DQL= 2.53D-06 SP=-1.88D-02.
 ITry= 3 IFail=1 DXMaxC= 2.11D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03858355 RMS(Int)=  0.00021170
 Iteration  2 RMS(Cart)=  0.00069704 RMS(Int)=  0.00002789
 New curvilinear step failed, DQL= 1.69D-06 SP=-2.05D-02.
 ITry= 4 IFail=1 DXMaxC= 1.85D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03307803 RMS(Int)=  0.00015488
 Iteration  2 RMS(Cart)=  0.00051050 RMS(Int)=  0.00002037
 New curvilinear step failed, DQL= 1.11D-06 SP=-1.87D-02.
 ITry= 5 IFail=1 DXMaxC= 1.59D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02756708 RMS(Int)=  0.00010710
 Iteration  2 RMS(Cart)=  0.00035335 RMS(Int)=  0.00001402
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00001402
 ITry= 6 IFail=0 DXMaxC= 1.32D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00026   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296  -0.00005   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00010   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00011   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00004   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00007   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537  -0.00038   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248  -0.00021   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00007   0.00000   0.00000   0.00000   4.71564
    R1        2.91594   0.00015   0.00000   0.00001   0.00000   2.91594
    R2        2.07440   0.00002   0.00000   0.00004   0.00003   2.07444
    R3        2.07928  -0.00004   0.00000  -0.00024  -0.00012   2.07917
    R4        2.07390   0.00000   0.00000  -0.00001  -0.00001   2.07389
    R5        2.91463  -0.00016   0.00000  -0.00032  -0.00015   2.91447
    R6        2.07722   0.00000   0.00000  -0.00005  -0.00003   2.07720
    R7        2.07264   0.00001   0.00000   0.00005   0.00003   2.07267
    R8        2.88499  -0.00036   0.00000  -0.00123  -0.00060   2.88439
    R9        2.07390   0.00002   0.00000   0.00002   0.00001   2.07391
   R10        2.08079   0.00003   0.00000   0.00013   0.00006   2.08086
   R11        2.38765  -0.00088   0.00000  -0.00150  -0.00075   2.38690
   R12        2.55103   0.00039  -0.00001   0.00187   0.00093   2.55196
   R13        4.63380   0.00026  -0.00005   0.00576   0.00283   4.63663
   R14        2.22133  -0.00240   0.00015  -0.01881  -0.00925   2.21208
   R15        2.91712  -0.00017   0.00000  -0.00028  -0.00014   2.91698
   R16        2.07168   0.00000   0.00000  -0.00002  -0.00001   2.07167
   R17        2.07061  -0.00002   0.00000  -0.00001   0.00000   2.07060
   R18        2.07329   0.00000   0.00000   0.00002   0.00001   2.07330
   R19        2.84673  -0.00016   0.00000  -0.00064  -0.00032   2.84640
   R20        2.07981   0.00001   0.00000   0.00012   0.00006   2.07986
   R21        2.08024   0.00001   0.00000   0.00012   0.00006   2.08030
   R22        2.62047  -0.00005   0.00000  -0.00030  -0.00016   2.62032
   R23        2.65758  -0.00004   0.00000  -0.00012  -0.00006   2.65752
   R24        2.65221   0.00045   0.00000   0.00068   0.00034   2.65254
   R25        2.03450   0.00013   0.00000   0.00047   0.00023   2.03473
   R26        2.59841  -0.00020  -0.00001   0.00068   0.00033   2.59874
   R27        1.91272   0.00000   0.00000  -0.00002  -0.00001   1.91271
   R28        2.52866   0.00027   0.00001   0.00013   0.00007   2.52873
   R29        2.03659   0.00001   0.00000   0.00004   0.00002   2.03661
   R30        3.95084   0.00259  -0.00006   0.02650   0.01319   3.96403
   R31        2.91507  -0.00007   0.00000  -0.00032  -0.00016   2.91492
   R32        2.07300   0.00002   0.00000   0.00008   0.00004   2.07304
   R33        2.07240   0.00000   0.00000   0.00008   0.00005   2.07244
   R34        2.07012   0.00000   0.00000  -0.00011  -0.00007   2.07005
   R35        2.84618  -0.00041   0.00000  -0.00082  -0.00040   2.84577
   R36        2.07966  -0.00001   0.00000  -0.00001   0.00000   2.07966
   R37        2.07992   0.00003   0.00000   0.00016   0.00008   2.08000
   R38        2.62089  -0.00021  -0.00001   0.00021   0.00011   2.62100
   R39        2.65697  -0.00059   0.00001  -0.00213  -0.00106   2.65592
   R40        2.64548  -0.00018   0.00002  -0.00137  -0.00066   2.64482
   R41        2.03391   0.00000   0.00001  -0.00036  -0.00018   2.03373
   R42        2.59603   0.00010   0.00000  -0.00002  -0.00001   2.59602
   R43        1.91275   0.00004   0.00000   0.00018   0.00009   1.91283
   R44        2.52540   0.00079   0.00000   0.00151   0.00075   2.52616
   R45        2.03539   0.00022   0.00000   0.00040   0.00020   2.03559
   R46        3.76401   0.00175   0.00064  -0.02571  -0.01220   3.75181
   R47        1.85830  -0.00098   0.00000  -0.00188  -0.00093   1.85737
   R48        2.36529   0.00315  -0.00013   0.02516   0.01246   2.37774
   R49        3.59873   0.00523   0.00044   0.00868   0.00479   3.60353
   R50        2.39683  -0.00007   0.00001  -0.00084  -0.00041   2.39642
   R51        2.58164   0.00016  -0.00001   0.00124   0.00062   2.58226
   R52        2.86807   0.00000  -0.00001   0.00072   0.00035   2.86841
   R53        4.21123   0.00266  -0.00014   0.04065   0.02019   4.23142
   R54        2.76368   0.00074   0.00000   0.00241   0.00121   2.76489
   R55        1.91449   0.00000   0.00000  -0.00010  -0.00005   1.91445
   R56        2.89897   0.00026   0.00000   0.00102   0.00052   2.89948
   R57        2.07634   0.00015   0.00000   0.00066   0.00033   2.07666
   R58        2.07076   0.00006   0.00000   0.00013   0.00007   2.07082
   R59        2.40868   0.00065   0.00002  -0.00058  -0.00028   2.40840
   R60        2.55771  -0.00004   0.00000  -0.00006  -0.00003   2.55768
   R61        5.28824   0.00076  -0.00015   0.02914   0.01441   5.30266
   R62        1.91645  -0.00005   0.00000  -0.00011  -0.00006   1.91639
   R63        2.78869  -0.00011   0.00000  -0.00067  -0.00033   2.78836
   R64        2.06659   0.00003   0.00000   0.00008   0.00004   2.06663
   R65        2.06880   0.00008   0.00000   0.00015   0.00008   2.06888
   R66        2.07209  -0.00001   0.00000  -0.00004  -0.00002   2.07207
   R67        2.07158   0.00000   0.00000  -0.00005  -0.00002   2.07156
   R68        2.06889   0.00001   0.00000   0.00008   0.00004   2.06893
   R69        2.06906  -0.00002   0.00000   0.00001   0.00000   2.06906
   R70        2.08175   0.00005   0.00000   0.00018   0.00009   2.08184
   R71        2.07511   0.00001   0.00000   0.00006   0.00003   2.07514
   R72        2.92168   0.00023   0.00000   0.00096   0.00048   2.92216
   R73        2.91781   0.00000   0.00000  -0.00001   0.00000   2.91781
   R74        2.07916   0.00000   0.00000   0.00006   0.00003   2.07919
   R75        2.07095  -0.00016   0.00000  -0.00066  -0.00033   2.07063
   R76        2.87957   0.00059   0.00000   0.00224   0.00112   2.88069
   R77        2.41467  -0.00203  -0.00002  -0.00168  -0.00086   2.41381
   R78        4.01126   0.00145  -0.00008   0.01917   0.00950   4.02076
   R79        2.55599   0.00074   0.00001   0.00088   0.00045   2.55644
   R80        1.90970   0.00002   0.00000   0.00001   0.00000   1.90970
   R81        1.94130  -0.00087  -0.00001  -0.00201  -0.00101   1.94028
   R82        2.07469  -0.00002   0.00000  -0.00005  -0.00002   2.07466
   R83        2.07273   0.00000   0.00000  -0.00001  -0.00001   2.07272
   R84        2.07499   0.00002   0.00000   0.00012   0.00006   2.07505
    A1        1.93037   0.00003   0.00000   0.00020   0.00010   1.93046
    A2        1.93978  -0.00002   0.00000  -0.00012  -0.00006   1.93972
    A3        1.93708   0.00005   0.00000   0.00058   0.00030   1.93738
    A4        1.89616  -0.00002   0.00001  -0.00064  -0.00032   1.89584
    A5        1.88072  -0.00004   0.00000  -0.00020  -0.00010   1.88061
    A6        1.87771  -0.00001   0.00000   0.00015   0.00008   1.87778
    A7        1.97287  -0.00061   0.00001  -0.00209  -0.00101   1.97186
    A8        1.91132   0.00021   0.00000   0.00104   0.00051   1.91183
    A9        1.90842   0.00016  -0.00001   0.00007   0.00003   1.90844
   A10        1.89768   0.00021   0.00000   0.00109   0.00054   1.89822
   A11        1.89686   0.00017   0.00000   0.00008   0.00003   1.89689
   A12        1.87409  -0.00011   0.00000  -0.00012  -0.00006   1.87403
   A13        1.98305  -0.00054  -0.00001  -0.00090  -0.00044   1.98262
   A14        1.94410  -0.00002   0.00000  -0.00075  -0.00038   1.94372
   A15        1.91548   0.00031   0.00000   0.00130   0.00064   1.91612
   A16        1.89358   0.00019   0.00000  -0.00031  -0.00016   1.89342
   A17        1.86290   0.00016   0.00001   0.00033   0.00016   1.86306
   A18        1.85894  -0.00006   0.00000   0.00045   0.00023   1.85917
   A19        2.14761   0.00022  -0.00002   0.00212   0.00104   2.14866
   A20        2.00210   0.00008   0.00002  -0.00022  -0.00010   2.00201
   A21        2.13316  -0.00028   0.00001  -0.00161  -0.00082   2.13234
   A22        1.75785   0.00025  -0.00003   0.00213   0.00102   1.75886
   A23        1.91007   0.00017   0.00003   0.00225   0.00115   1.91123
   A24        1.93880   0.00002   0.00000   0.00025   0.00012   1.93892
   A25        1.92283  -0.00009   0.00000  -0.00075  -0.00037   1.92245
   A26        1.94049   0.00003   0.00000   0.00016   0.00008   1.94057
   A27        1.88807   0.00005   0.00000   0.00077   0.00038   1.88845
   A28        1.89012  -0.00004   0.00000  -0.00063  -0.00031   1.88981
   A29        1.88170   0.00003   0.00000   0.00023   0.00011   1.88181
   A30        1.97111   0.00005  -0.00002   0.00009   0.00002   1.97113
   A31        1.90169   0.00005   0.00000   0.00135   0.00067   1.90236
   A32        1.90788   0.00000   0.00001  -0.00035  -0.00017   1.90771
   A33        1.90586  -0.00004   0.00001  -0.00023  -0.00011   1.90575
   A34        1.91619  -0.00007   0.00001  -0.00108  -0.00053   1.91566
   A35        1.85762   0.00001   0.00000   0.00025   0.00013   1.85774
   A36        2.31300   0.00027  -0.00002   0.00119   0.00057   2.31357
   A37        2.14071  -0.00030   0.00002  -0.00107  -0.00051   2.14020
   A38        1.82925   0.00003   0.00000  -0.00006  -0.00003   1.82922
   A39        1.91309   0.00002   0.00000   0.00050   0.00025   1.91333
   A40        2.26174  -0.00013   0.00000  -0.00107  -0.00053   2.26120
   A41        2.10805   0.00011   0.00000   0.00051   0.00026   2.10831
   A42        1.89990   0.00009   0.00000  -0.00005  -0.00003   1.89987
   A43        2.18821  -0.00003   0.00000  -0.00014  -0.00006   2.18815
   A44        2.19487  -0.00006  -0.00001   0.00020   0.00009   2.19496
   A45        1.91340   0.00010   0.00000   0.00022   0.00011   1.91351
   A46        2.18180  -0.00012   0.00000  -0.00047  -0.00024   2.18157
   A47        2.18766   0.00001   0.00000   0.00020   0.00010   2.18776
   A48        1.86912  -0.00025   0.00000  -0.00060  -0.00030   1.86882
   A49        2.14200   0.00097  -0.00002   0.00382   0.00188   2.14389
   A50        2.24982  -0.00072   0.00002  -0.00323  -0.00158   2.24824
   A51        1.94159   0.00003   0.00000   0.00025   0.00012   1.94171
   A52        1.94090   0.00005   0.00000   0.00051   0.00024   1.94115
   A53        1.92310  -0.00004   0.00000  -0.00040  -0.00019   1.92291
   A54        1.89043  -0.00004   0.00000  -0.00027  -0.00014   1.89029
   A55        1.88101   0.00001   0.00000   0.00015   0.00008   1.88109
   A56        1.88476  -0.00002   0.00000  -0.00025  -0.00013   1.88464
   A57        1.97517  -0.00069  -0.00002  -0.00139  -0.00069   1.97448
   A58        1.90481   0.00011   0.00000   0.00011   0.00005   1.90485
   A59        1.90331   0.00034   0.00001   0.00123   0.00061   1.90392
   A60        1.90900   0.00022   0.00000   0.00003   0.00001   1.90901
   A61        1.91135   0.00015   0.00001  -0.00034  -0.00016   1.91118
   A62        1.85643  -0.00009   0.00000   0.00049   0.00025   1.85668
   A63        2.31741  -0.00029  -0.00003   0.00147   0.00073   2.31814
   A64        2.13668   0.00029   0.00003  -0.00079  -0.00038   2.13630
   A65        1.82909  -0.00001   0.00000  -0.00068  -0.00035   1.82874
   A66        1.90745   0.00090   0.00000   0.00389   0.00194   1.90939
   A67        2.25745  -0.00042  -0.00001  -0.00073  -0.00038   2.25707
   A68        2.11827  -0.00048   0.00001  -0.00322  -0.00160   2.11667
   A69        1.90358  -0.00034   0.00000  -0.00178  -0.00089   1.90269
   A70        2.18978   0.00003   0.00000  -0.00024  -0.00012   2.18966
   A71        2.18974   0.00031   0.00000   0.00194   0.00096   2.19070
   A72        1.90539   0.00074   0.00000   0.00403   0.00202   1.90741
   A73        2.19463  -0.00027  -0.00001  -0.00076  -0.00039   2.19424
   A74        2.18297  -0.00047   0.00001  -0.00326  -0.00162   2.18135
   A75        1.87926  -0.00129   0.00000  -0.00544  -0.00272   1.87654
   A76        2.17061   0.00236  -0.00010   0.01709   0.00847   2.17907
   A77        2.23120  -0.00108   0.00010  -0.01130  -0.00558   2.22562
   A78        1.78936  -0.00040   0.00000  -0.00066  -0.00036   1.78900
   A79        1.99096   0.00003  -0.00001   0.00315   0.00156   1.99253
   A80        2.06182   0.00078  -0.00002   0.01215   0.00607   2.06789
   A81        1.95085   0.00036   0.00004  -0.00021  -0.00004   1.95081
   A82        2.13368  -0.00050   0.00003  -0.00341  -0.00168   2.13200
   A83        2.10741   0.00062  -0.00003   0.00395   0.00195   2.10936
   A84        2.04184  -0.00012  -0.00001  -0.00035  -0.00018   2.04166
   A85        2.38427  -0.00004   0.00002  -0.00393  -0.00195   2.38232
   A86        2.14524   0.00001   0.00003  -0.00053  -0.00024   2.14500
   A87        2.06873  -0.00014  -0.00001  -0.00059  -0.00031   2.06842
   A88        2.06754   0.00013  -0.00002   0.00141   0.00068   2.06823
   A89        1.99396   0.00019   0.00002  -0.00003   0.00000   1.99396
   A90        1.89601   0.00035   0.00002   0.00276   0.00140   1.89741
   A91        1.90275  -0.00011  -0.00002   0.00006   0.00002   1.90277
   A92        1.81831  -0.00035  -0.00003  -0.00159  -0.00082   1.81749
   A93        1.94162  -0.00007   0.00000  -0.00050  -0.00025   1.94137
   A94        1.90794   0.00001   0.00000  -0.00069  -0.00034   1.90760
   A95        2.10730   0.00071   0.00002   0.00099   0.00049   2.10779
   A96        2.01995  -0.00055  -0.00002   0.00039   0.00017   2.02012
   A97        2.15274  -0.00013   0.00001   0.00005   0.00002   2.15277
   A98        1.89693  -0.00105   0.00013  -0.01717  -0.00847   1.88847
   A99        2.06443  -0.00020  -0.00001   0.00032   0.00015   2.06458
   A100       2.15482   0.00021   0.00002  -0.00054  -0.00025   2.15457
   A101       2.04784   0.00003  -0.00001   0.00170   0.00084   2.04868
   A102       1.89898  -0.00003  -0.00001   0.00009   0.00004   1.89902
   A103       1.91296   0.00006  -0.00001   0.00093   0.00046   1.91341
   A104       1.91569  -0.00020   0.00000  -0.00117  -0.00059   1.91510
   A105       1.89612  -0.00004   0.00000   0.00002   0.00000   1.89612
   A106       1.91632   0.00006   0.00000   0.00029   0.00014   1.91647
   A107       1.92348   0.00014   0.00002  -0.00012  -0.00004   1.92344
   A108       1.90218  -0.00006   0.00001  -0.00074  -0.00036   1.90182
   A109       1.90574   0.00009   0.00000   0.00093   0.00046   1.90620
   A110       1.97721   0.00001   0.00000   0.00022   0.00011   1.97732
   A111       1.87432  -0.00001   0.00000  -0.00007  -0.00003   1.87429
   A112       1.89470   0.00003   0.00000   0.00021   0.00011   1.89480
   A113       1.90693  -0.00006   0.00000  -0.00058  -0.00029   1.90665
   A114       1.83710  -0.00007   0.00000  -0.00052  -0.00026   1.83683
   A115       1.93315   0.00009   0.00000   0.00047   0.00023   1.93338
   A116       1.92304   0.00003   0.00000  -0.00074  -0.00037   1.92267
   A117       1.87629   0.00015   0.00000   0.00169   0.00084   1.87713
   A118       1.90412   0.00002   0.00000   0.00014   0.00007   1.90419
   A119       1.98352  -0.00022   0.00000  -0.00095  -0.00047   1.98305
   A120       1.92245  -0.00015   0.00000  -0.00063  -0.00032   1.92213
   A121       1.92098   0.00002   0.00000   0.00038   0.00019   1.92116
   A122       2.04083   0.00028   0.00000   0.00117   0.00058   2.04142
   A123       1.85761   0.00008   0.00000   0.00061   0.00031   1.85792
   A124       1.85163  -0.00001   0.00000   0.00066   0.00033   1.85196
   A125       1.86051  -0.00022   0.00001  -0.00223  -0.00111   1.85940
   A126       2.37331  -0.00397  -0.00011  -0.01091  -0.00557   2.36775
   A127       2.07195   0.00280   0.00007   0.00724   0.00369   2.07563
   A128       2.07992   0.00094   0.00003   0.00172   0.00089   2.08081
   A129       2.13110  -0.00374  -0.00011  -0.00919  -0.00470   2.12639
   A130       2.09594   0.00018   0.00004  -0.00106  -0.00050   2.09545
   A131       2.09231  -0.00011  -0.00003   0.00069   0.00031   2.09262
   A132       2.08091  -0.00003   0.00002  -0.00125  -0.00061   2.08030
   A133       1.93070   0.00000   0.00000  -0.00006  -0.00003   1.93067
   A134       1.93542   0.00002   0.00000   0.00026   0.00013   1.93555
   A135       1.94942   0.00000   0.00000  -0.00012  -0.00006   1.94936
   A136       1.88045   0.00000   0.00000   0.00011   0.00006   1.88051
   A137       1.88169   0.00000   0.00000  -0.00009  -0.00004   1.88165
   A138       1.88364  -0.00001   0.00000  -0.00010  -0.00005   1.88359
   A139       1.79661  -0.00154   0.00009  -0.01536  -0.00760   1.78901
   A140       1.68157  -0.00228   0.00020  -0.02906  -0.01434   1.66723
   A141       1.60661  -0.00027   0.00005  -0.00083  -0.00039   1.60623
   A142       1.66053   0.00095  -0.00002   0.01144   0.00571   1.66624
   A143       2.80485   0.00382  -0.00029   0.04463   0.02202   2.82687
   A144       1.49608   0.00042  -0.00002   0.00414   0.00214   1.49822
   A145       1.46018   0.00200  -0.00024   0.02922   0.01438   1.47456
   A146       1.52383  -0.00021  -0.00010   0.00724   0.00350   1.52733
   A147       1.64533  -0.00046   0.00005  -0.00961  -0.00469   1.64064
   A148       1.34842   0.00176  -0.00004   0.01430   0.00712   1.35554
   A149       1.57785   0.00049   0.00002  -0.00006  -0.00003   1.57782
   A150       1.42641   0.00021   0.00004  -0.00431  -0.00212   1.42429
   A151       1.60165  -0.00086  -0.00008  -0.00611  -0.00316   1.59849
   A152       3.01434  -0.00015  -0.00008  -0.00165  -0.00090   3.01344
   A153       3.25679   0.00046  -0.00015   0.01385   0.00678   3.26356
   A154       3.26714   0.00068   0.00003   0.01061   0.00533   3.27247
   A155       3.18607  -0.00044   0.00037  -0.02597  -0.01259   3.17348
   A156       3.25923   0.00003  -0.00010   0.00535   0.00259   3.26182
   A157       3.23776  -0.00020   0.00011  -0.01252  -0.00617   3.23159
    D1        1.06946  -0.00004   0.00000  -0.00212  -0.00106   1.06840
    D2       -3.09509  -0.00004   0.00001  -0.00139  -0.00069  -3.09578
    D3       -1.04607   0.00004   0.00001  -0.00089  -0.00044  -1.04651
    D4       -1.03826  -0.00003   0.00000  -0.00137  -0.00068  -1.03894
    D5        1.08037  -0.00002   0.00000  -0.00064  -0.00031   1.08006
    D6        3.12940   0.00006   0.00000  -0.00013  -0.00006   3.12933
    D7       -3.12720  -0.00004   0.00000  -0.00187  -0.00094  -3.12813
    D8       -1.00856  -0.00003   0.00001  -0.00114  -0.00056  -1.00913
    D9        1.04046   0.00005   0.00000  -0.00063  -0.00032   1.04014
   D10       -1.20115   0.00013   0.00002   0.00622   0.00312  -1.19803
   D11        0.94378  -0.00004   0.00001   0.00456   0.00229   0.94607
   D12        2.99807   0.00007   0.00001   0.00548   0.00275   3.00082
   D13        2.95572   0.00012   0.00001   0.00551   0.00276   2.95848
   D14       -1.18254  -0.00005   0.00000   0.00385   0.00193  -1.18061
   D15        0.87175   0.00006   0.00001   0.00476   0.00239   0.87414
   D16        0.92090   0.00004   0.00001   0.00500   0.00251   0.92341
   D17        3.06583  -0.00013   0.00001   0.00334   0.00168   3.06751
   D18       -1.16306  -0.00002   0.00001   0.00426   0.00214  -1.16093
   D19       -0.48639  -0.00016   0.00003  -0.01120  -0.00557  -0.49195
   D20        2.68159  -0.00047  -0.00001  -0.02350  -0.01175   2.66984
   D21       -2.65882   0.00010   0.00003  -0.00936  -0.00465  -2.66346
   D22        0.50916  -0.00021  -0.00001  -0.02165  -0.01083   0.49833
   D23        1.62730   0.00000   0.00003  -0.00990  -0.00492   1.62238
   D24       -1.48791  -0.00031  -0.00001  -0.02220  -0.01110  -1.49901
   D25       -3.05082  -0.00032   0.00000  -0.00666  -0.00332  -3.05413
   D26        0.06245   0.00002   0.00005   0.00657   0.00333   0.06578
   D27        3.12744   0.00013   0.00028  -0.01246  -0.00599   3.12145
   D28        0.01198  -0.00019   0.00024  -0.02471  -0.01214  -0.00016
   D29       -0.17201  -0.00026  -0.00025   0.00566   0.00257  -0.16944
   D30       -0.12222  -0.00018  -0.00022   0.01347   0.00651  -0.11571
   D31        2.06057  -0.00010  -0.00020   0.01930   0.00946   2.07003
   D32       -1.03538   0.00000  -0.00001   0.00132   0.00065  -1.03472
   D33        1.08567   0.00001  -0.00001   0.00204   0.00101   1.08668
   D34        3.10913   0.00005  -0.00001   0.00290   0.00144   3.11057
   D35       -3.12728  -0.00002   0.00000   0.00070   0.00035  -3.12694
   D36       -1.00623  -0.00001  -0.00001   0.00142   0.00070  -1.00553
   D37        1.01722   0.00003   0.00000   0.00227   0.00114   1.01836
   D38        1.07088  -0.00002   0.00000   0.00080   0.00040   1.07128
   D39       -3.09125  -0.00001  -0.00001   0.00152   0.00075  -3.09050
   D40       -1.06780   0.00003   0.00000   0.00237   0.00119  -1.06661
   D41       -0.11549   0.00001  -0.00002   0.00156   0.00077  -0.11473
   D42        2.99950   0.00005  -0.00001   0.00495   0.00247   3.00197
   D43       -2.23419  -0.00005  -0.00001  -0.00005  -0.00003  -2.23422
   D44        0.88081  -0.00001   0.00000   0.00334   0.00167   0.88248
   D45        2.01854   0.00000  -0.00002   0.00039   0.00018   2.01872
   D46       -1.14965   0.00004  -0.00001   0.00378   0.00188  -1.14777
   D47        3.11571  -0.00001  -0.00002   0.00133   0.00065   3.11636
   D48        0.00126   0.00008  -0.00001   0.00385   0.00192   0.00318
   D49       -0.00272  -0.00004  -0.00003  -0.00160  -0.00083  -0.00354
   D50       -3.11717   0.00004  -0.00002   0.00092   0.00044  -3.11673
   D51       -3.11561  -0.00001   0.00003  -0.00216  -0.00105  -3.11667
   D52        0.00530  -0.00001   0.00000  -0.00173  -0.00086   0.00444
   D53        0.00570   0.00003   0.00003   0.00044   0.00025   0.00596
   D54        3.12662   0.00003   0.00001   0.00087   0.00045   3.12706
   D55       -0.00129   0.00004   0.00001   0.00221   0.00111  -0.00018
   D56       -2.93597   0.00016  -0.00001   0.00273   0.00136  -2.93461
   D57        3.11595  -0.00004   0.00000  -0.00008  -0.00004   3.11591
   D58        0.18128   0.00008  -0.00001   0.00044   0.00021   0.18148
   D59       -0.00680   0.00000  -0.00003   0.00093   0.00043  -0.00637
   D60        3.10854   0.00001  -0.00001  -0.00121  -0.00061   3.10792
   D61       -3.12762   0.00000  -0.00001   0.00050   0.00024  -3.12737
   D62       -0.01228   0.00001   0.00002  -0.00164  -0.00080  -0.01308
   D63        0.00495  -0.00003   0.00001  -0.00190  -0.00094   0.00401
   D64        2.92258   0.00012   0.00002  -0.00132  -0.00064   2.92194
   D65       -3.11028  -0.00003  -0.00001   0.00026   0.00012  -3.11016
   D66       -0.19265   0.00011   0.00000   0.00084   0.00042  -0.19223
   D67       -1.98828  -0.00002   0.00007  -0.00824  -0.00397  -1.99225
   D68        1.14274   0.00024   0.00001  -0.00092  -0.00054   1.14221
   D69        2.79258  -0.00036   0.00008  -0.01199  -0.00592   2.78665
   D70       -0.44518  -0.00015  -0.00003   0.00053   0.00025  -0.44494
   D71        1.40841   0.00000   0.00005  -0.00822  -0.00397   1.40444
   D72       -1.74375   0.00026   0.00000  -0.00089  -0.00054  -1.74429
   D73       -0.09392  -0.00034   0.00006  -0.01197  -0.00592  -0.09984
   D74        2.95151  -0.00014  -0.00004   0.00055   0.00025   2.95175
   D75       -1.05932  -0.00003  -0.00001   0.00085   0.00042  -1.05889
   D76        3.09386   0.00009   0.00000   0.00168   0.00085   3.09470
   D77        1.07261  -0.00005   0.00000   0.00037   0.00019   1.07281
   D78        1.04952  -0.00002  -0.00001   0.00102   0.00050   1.05002
   D79       -1.08049   0.00009   0.00000   0.00185   0.00092  -1.07957
   D80       -3.10173  -0.00004   0.00000   0.00054   0.00026  -3.10147
   D81        3.13882  -0.00003  -0.00001   0.00077   0.00037   3.13919
   D82        1.00881   0.00008   0.00000   0.00160   0.00080   1.00960
   D83       -1.01243  -0.00005   0.00000   0.00029   0.00014  -1.01230
   D84        0.09675   0.00009   0.00003  -0.00083  -0.00039   0.09636
   D85       -3.04768   0.00014   0.00007  -0.00234  -0.00111  -3.04879
   D86        2.22442  -0.00008   0.00001  -0.00162  -0.00079   2.22362
   D87       -0.92002  -0.00003   0.00005  -0.00313  -0.00152  -0.92153
   D88       -2.03068   0.00002   0.00002  -0.00121  -0.00059  -2.03127
   D89        1.10807   0.00007   0.00006  -0.00272  -0.00131   1.10676
   D90        3.13675   0.00028   0.00004   0.00680   0.00344   3.14019
   D91       -0.01231  -0.00002   0.00002  -0.00217  -0.00106  -0.01337
   D92       -0.00236   0.00024   0.00001   0.00812   0.00407   0.00171
   D93        3.13177  -0.00007  -0.00001  -0.00085  -0.00043   3.13133
   D94       -3.13870  -0.00026  -0.00004  -0.00665  -0.00335   3.14113
   D95        0.01656  -0.00005  -0.00002   0.00012   0.00005   0.01660
   D96        0.00073  -0.00022  -0.00001  -0.00779  -0.00390  -0.00317
   D97       -3.12720  -0.00001   0.00001  -0.00102  -0.00050  -3.12769
   D98        0.00319  -0.00018   0.00000  -0.00562  -0.00281   0.00038
   D99        3.07953  -0.00026  -0.00007  -0.00082  -0.00046   3.07906
   D100      -3.13164   0.00010   0.00001   0.00250   0.00126  -3.13038
   D101      -0.05530   0.00001  -0.00005   0.00730   0.00361  -0.05170
   D102       0.00124   0.00012   0.00001   0.00461   0.00231   0.00355
   D103      -3.12010   0.00016   0.00003   0.00396   0.00201  -3.11809
   D104       3.12916  -0.00009  -0.00001  -0.00218  -0.00110   3.12807
   D105       0.00783  -0.00005   0.00001  -0.00283  -0.00140   0.00642
   D106      -0.00269   0.00004   0.00000   0.00057   0.00028  -0.00241
   D107      -3.07607  -0.00004   0.00007  -0.00584  -0.00284  -3.07891
   D108       3.11882   0.00000  -0.00003   0.00125   0.00059   3.11942
   D109       0.04544  -0.00008   0.00005  -0.00516  -0.00252   0.04292
   D110       0.32006   0.00040  -0.00001   0.00792   0.00395   0.32401
   D111      -2.78972  -0.00003   0.00012  -0.00996  -0.00490  -2.79462
   D112       1.91051   0.00032   0.00003   0.00910   0.00456   1.91507
   D113      -2.93917   0.00037   0.00008   0.00257   0.00136  -2.93781
   D114      -1.33207  -0.00057   0.00003  -0.00589  -0.00289  -1.33496
   D115      -2.90029   0.00033  -0.00010   0.01428   0.00704  -2.89324
   D116       0.27311  -0.00010   0.00003  -0.00361  -0.00180   0.27131
   D117      -1.30984   0.00025  -0.00006   0.01545   0.00765  -1.30218
   D118       0.12367   0.00030   0.00000   0.00892   0.00445   0.12812
   D119       1.73077  -0.00064  -0.00006   0.00046   0.00021   1.73097
   D120       0.11194   0.00041   0.00004   0.00385   0.00194   0.11387
   D121      -2.13819  -0.00030   0.00008  -0.01314  -0.00654  -2.14472
   D122       0.00042  -0.00043   0.00012  -0.00776  -0.00375  -0.00332
   D123       3.11083  -0.00002  -0.00001   0.00977   0.00492   3.11575
   D124      -1.61482   0.00008   0.00005  -0.00351  -0.00175  -1.61658
   D125      -3.02006  -0.00045   0.00003  -0.00301  -0.00147  -3.02152
   D126       1.66229   0.00054   0.00011   0.00323   0.00175   1.66405
   D127      -2.10346  -0.00054   0.00015  -0.01976  -0.00973  -2.11319
   D128       1.00694  -0.00013   0.00002  -0.00223  -0.00106   1.00588
   D129       2.56448  -0.00003   0.00008  -0.01550  -0.00774   2.55674
   D130       1.15924  -0.00056   0.00005  -0.01501  -0.00745   1.15179
   D131      -0.44159   0.00043   0.00014  -0.00876  -0.00423  -0.44582
   D132       0.88462   0.00000  -0.00001  -0.00522  -0.00263   0.88199
   D133      -2.28192   0.00005   0.00000   0.00446   0.00222  -2.27970
   D134       0.09747  -0.00015   0.00008  -0.00275  -0.00130   0.09617
   D135      -3.10731  -0.00011   0.00006   0.00266   0.00138  -3.10593
   D136      -3.02007  -0.00022   0.00007  -0.01215  -0.00601  -3.02607
   D137       0.05834  -0.00017   0.00005  -0.00674  -0.00332   0.05502
   D138      -1.11790  -0.00003   0.00000  -0.00578  -0.00289  -1.12079
   D139       0.92463  -0.00003   0.00000  -0.00575  -0.00288   0.92176
   D140       3.05405  -0.00003   0.00000  -0.00567  -0.00284   3.05121
   D141       2.00001   0.00002   0.00001   0.00336   0.00169   2.00171
   D142      -2.24064   0.00002   0.00001   0.00339   0.00171  -2.23893
   D143      -0.11122   0.00002   0.00001   0.00347   0.00175  -0.10947
   D144       3.07737   0.00048  -0.00024   0.02387   0.01169   3.08906
   D145       1.28272   0.00200  -0.00032   0.03914   0.01924   1.30196
   D146      -1.52118  -0.00185  -0.00003  -0.00580  -0.00293  -1.52411
   D147      -0.18692   0.00004  -0.00008   0.00987   0.00486  -0.18206
   D148      -1.59144  -0.00015   0.00005  -0.00770  -0.00380  -1.59524
   D149       0.42986  -0.00025   0.00004  -0.00787  -0.00389   0.42597
   D150       2.50757  -0.00011   0.00005  -0.00705  -0.00348   2.50409
   D151       1.61330  -0.00019   0.00007  -0.01303  -0.00645   1.60685
   D152      -2.64859  -0.00028   0.00006  -0.01320  -0.00654  -2.65513
   D153      -0.57088  -0.00014   0.00007  -0.01239  -0.00613  -0.57701
   D154       0.70124  -0.00022   0.00001  -0.00847  -0.00423   0.69701
   D155      -2.52331   0.00028   0.00013   0.01017   0.00521  -2.51810
   D156      -1.36479  -0.00051  -0.00001  -0.01079  -0.00540  -1.37020
   D157       1.69385  -0.00001   0.00011   0.00785   0.00403   1.69788
   D158       2.86472  -0.00028   0.00001  -0.00882  -0.00441   2.86031
   D159      -0.35982   0.00022   0.00012   0.00982   0.00503  -0.35479
   D160       0.87585   0.00022  -0.00011   0.01655   0.00815   0.88401
   D161      -2.17627  -0.00031  -0.00024  -0.00358  -0.00203  -2.17831
   D162       0.01422  -0.00036  -0.00008  -0.00952  -0.00484   0.00938
   D163      -2.93014  -0.00056  -0.00015  -0.01872  -0.00951  -2.93965
   D164       3.07046   0.00020   0.00004   0.00971   0.00490   3.07536
   D165       0.12610   0.00000  -0.00003   0.00051   0.00023   0.12633
   D166      -2.64428   0.00011   0.00015  -0.01482  -0.00732  -2.65160
   D167       0.54777  -0.00059   0.00020  -0.02563  -0.01254   0.53523
   D168      -1.13327   0.00024   0.00015  -0.01423  -0.00696  -1.14023
   D169       2.11882   0.00016   0.00025  -0.02387  -0.01167   2.10716
   D170      -2.92097   0.00005   0.00005   0.00110   0.00061  -2.92037
   D171      -0.84988   0.00002   0.00004   0.00171   0.00090  -0.84898
   D172       1.26492   0.00012   0.00006   0.00141   0.00076   1.26569
   D173       0.41611  -0.00012  -0.00001  -0.00788  -0.00395   0.41216
   D174       2.48720  -0.00015  -0.00003  -0.00727  -0.00366   2.48354
   D175      -1.68118  -0.00005  -0.00001  -0.00757  -0.00379  -1.68497
   D176       1.08533   0.00005   0.00000  -0.00056  -0.00028   1.08505
   D177       3.12828   0.00006   0.00000   0.00004   0.00002   3.12830
   D178      -1.02942  -0.00002   0.00001  -0.00179  -0.00089  -1.03031
   D179      -0.91303   0.00000   0.00000  -0.00113  -0.00056  -0.91359
   D180       1.12993   0.00001   0.00000  -0.00053  -0.00027   1.12966
   D181      -3.02778  -0.00007   0.00001  -0.00236  -0.00117  -3.02895
   D182      -3.02204   0.00000   0.00000  -0.00189  -0.00094  -3.02299
   D183      -0.97909   0.00001   0.00000  -0.00130  -0.00065  -0.97973
   D184       1.14639  -0.00007   0.00001  -0.00313  -0.00155   1.14484
   D185      -3.05995   0.00001   0.00000   0.00038   0.00019  -3.05976
   D186      -0.97463   0.00002   0.00000   0.00065   0.00033  -0.97430
   D187       1.12715   0.00002   0.00000   0.00062   0.00031   1.12746
   D188      -1.05133  -0.00004   0.00000  -0.00058  -0.00028  -1.05161
   D189       1.03400  -0.00003   0.00000  -0.00031  -0.00015   1.03385
   D190       3.13577  -0.00004   0.00000  -0.00034  -0.00017   3.13560
   D191       1.04199   0.00002   0.00000   0.00106   0.00053   1.04252
   D192       3.12732   0.00003   0.00000   0.00132   0.00066   3.12798
   D193      -1.05410   0.00003   0.00000   0.00129   0.00065  -1.05345
   D194      -2.62249   0.00002   0.00001   0.00329   0.00165  -2.62084
   D195       0.54105   0.00007  -0.00006   0.01516   0.00752   0.54857
   D196       1.50917   0.00004   0.00002   0.00280   0.00141   1.51058
   D197      -1.61048   0.00009  -0.00005   0.01466   0.00728  -1.60320
   D198      -0.46577   0.00005   0.00001   0.00280   0.00141  -0.46436
   D199       2.69777   0.00011  -0.00006   0.01466   0.00728   2.70505
   D200      -3.04841   0.00019   0.00020  -0.01803  -0.00882  -3.05723
   D201       0.07057   0.00020   0.00027  -0.03011  -0.01478   0.05579
   D202       3.12079   0.00014   0.00074   0.02667   0.01407   3.13486
   D203      -1.36894  -0.00145   0.00082   0.01151   0.00658  -1.36236
   D204       1.43813   0.00237   0.00054   0.05566   0.02838   1.46650
   D205       0.08960   0.00059   0.00058   0.04135   0.02126   0.11086
   D206       0.01503  -0.00001   0.00007  -0.00929  -0.00457   0.01047
   D207       2.97608   0.00022   0.00023  -0.01974  -0.00964   2.96644
   D208      -3.10384  -0.00005   0.00000   0.00277   0.00138  -3.10247
   D209      -0.14280   0.00019   0.00015  -0.00768  -0.00370  -0.14650
         Item               Value     Threshold  Converged?
 Maximum Force            0.005227     0.000450     NO 
 RMS     Force            0.000643     0.000300     NO 
 Maximum Displacement     0.132234     0.001800     NO 
 RMS     Displacement     0.027586     0.001200     NO 
 Predicted change in Energy=-5.201976D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.648344    1.185889    0.996790
      2          6           0       -6.102581    0.111375   -0.013202
      3          6           0       -5.143457   -1.094451   -0.081570
      4          6           0       -3.785849   -0.761285   -0.694483
      5          8           0       -3.619224    0.159169   -1.543248
      6          8           0       -2.769866   -1.546704   -0.276656
      7          6           0       -2.565542    4.919293   -1.509429
      8          6           0       -1.275918    4.946764   -2.357254
      9          6           0       -0.396605    3.745605   -2.127423
     10          6           0       -0.463702    2.692620   -1.227750
     11          7           0        0.742376    3.479268   -2.908108
     12          6           0        1.311428    2.303750   -2.477419
     13          7           0        0.601508    1.807793   -1.457284
     14          6           0        4.472815    3.398334    2.558012
     15          6           0        4.805805    1.899249    2.703579
     16          6           0        3.867983    1.007482    1.933493
     17          6           0        2.832673    1.268718    1.048288
     18          7           0        3.924540   -0.394443    2.015367
     19          6           0        2.951033   -0.929654    1.207261
     20          7           0        2.279170    0.060063    0.610559
     21          1           0       -4.668252    1.591785    0.714457
     22          1           0       -5.577025    0.770291    2.013026
     23          1           0       -6.359633    2.021009    1.029183
     24          1           0       -7.104669   -0.248998    0.259202
     25          1           0       -6.175794    0.559154   -1.011763
     26          1           0       -4.979038   -1.531400    0.911642
     27          1           0       -5.586153   -1.888054   -0.703445
     28          1           0       -3.164322    4.028075   -1.730829
     29          1           0       -3.176334    5.803626   -1.722695
     30          1           0       -2.335001    4.921195   -0.436784
     31          1           0       -1.548414    4.997174   -3.422413
     32          1           0       -0.714140    5.867138   -2.135475
     33          1           0       -1.193116    2.490400   -0.461971
     34          1           0        1.074796    4.051639   -3.673847
     35          1           0        2.180903    1.841228   -2.915114
     36          1           0        4.537515    3.720212    1.511290
     37          1           0        3.462623    3.617925    2.924099
     38          1           0        5.180881    4.000626    3.137533
     39          1           0        4.777825    1.625210    3.769055
     40          1           0        5.838754    1.725512    2.365418
     41          1           0        2.447411    2.214801    0.709584
     42          1           0        4.568449   -0.923595    2.589810
     43          1           0        2.742861   -1.979340    1.084145
     44          8           0       -0.816416   -0.798818   -1.500736
     45          1           0       -1.252313   -0.158807   -2.106068
     46          1           0       -1.781647   -1.227890   -0.817062
     47          6           0        2.812082   -1.875136   -2.360330
     48          8           0        2.157559   -0.812749   -2.134302
     49          7           0        2.217155   -3.105107   -2.382154
     50          6           0        0.770533   -3.290373   -2.265234
     51          6           0        0.274882   -3.488264   -0.826704
     52          8           0        0.769056   -2.809737    0.132290
     53          7           0       -0.759645   -4.347567   -0.674316
     54          1           0        0.269288   -2.370652   -2.597647
     55          1           0        0.463919   -4.122736   -2.908669
     56          1           0        2.797983   -3.920551   -2.537149
     57          1           0       -1.130518   -4.804580   -1.500157
     58          6           0       -1.528482   -4.480842    0.578015
     59          1           0       -2.145834   -5.381577    0.518521
     60          1           0       -0.840068   -4.583640    1.423066
     61          1           0       -2.167797   -3.600655    0.715272
     62          6           0        4.302012   -1.825706   -2.646133
     63          1           0        4.467221   -1.280694   -3.582812
     64          1           0        4.803412   -1.266623   -1.849468
     65          1           0        4.759065   -2.816742   -2.734204
     66          6           0       -1.861561    0.032267    4.551566
     67          1           0       -2.076703   -1.042918    4.658108
     68          1           0       -2.686301    0.544004    5.065165
     69          6           0       -1.903950    0.455415    3.064851
     70          1           0       -2.911052    0.291703    2.653131
     71          1           0       -1.701959    1.528467    2.973318
     72          8           0       -0.507412    0.380369    1.094331
     73          6           0       -0.939984   -0.249869    2.117687
     74          7           0       -0.591994   -1.533584    2.364829
     75          1           0       -0.976715   -2.017413    3.164300
     76          1           0       -0.071195   -2.067586    1.659255
     77          6           0       -0.533020    0.381557    5.256571
     78          1           0       -0.352667    1.464104    5.227095
     79          1           0       -0.556455    0.075101    6.309465
     80          1           0        0.322395   -0.114575    4.779207
     81         29           0        0.704241   -0.098447   -0.587846
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0944265      0.0772894      0.0704555
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5092.1641478132 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33552 LenP2D=  121320.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.46D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999980   -0.003599   -0.004431    0.002648 Ang=  -0.72 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48681659     A.U. after   18 cycles
            NFock= 18  Conv=0.39D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33552 LenP2D=  121320.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000013225   -0.000029947   -0.000012613
      3        6          -0.000188852    0.000273332   -0.000063621
      4        6           0.000706381   -0.000936511   -0.000339608
      5        8           0.000222485    0.000577677    0.000353286
      6        8          -0.002501203   -0.000265566   -0.001179635
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000051352   -0.000017516    0.000007593
      9        6           0.000222364    0.000085669    0.000027684
     10        6          -0.000037619   -0.000266961   -0.000144860
     11        7          -0.000153477    0.000160272    0.000138211
     12        6          -0.000155368   -0.000089012   -0.000196438
     13        7           0.000284265   -0.001108344   -0.000858000
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000064705   -0.000016433   -0.000056625
     16        6           0.000006495   -0.000228513   -0.000275115
     17        6          -0.000911533    0.000430702    0.000831302
     18        7           0.000312175    0.000382859   -0.000233938
     19        6          -0.000459425    0.000333460    0.000251102
     20        7          -0.001400402   -0.004157165   -0.000112777
     21        1          -0.000007599    0.000008795    0.000031846
     22        1          -0.000014490   -0.000008616   -0.000010422
     23        1           0.000004820   -0.000029807    0.000008456
     24        1          -0.000008052   -0.000004458   -0.000028789
     25        1           0.000024738   -0.000002042   -0.000015243
     26        1          -0.000009704   -0.000000317   -0.000038463
     27        1           0.000061834   -0.000035895   -0.000044820
     28        1          -0.000020853    0.000010332    0.000017995
     29        1          -0.000017394    0.000012144   -0.000009481
     30        1          -0.000001170    0.000009344    0.000004606
     31        1          -0.000006733    0.000005443    0.000016642
     32        1          -0.000038594    0.000021647    0.000005257
     33        1           0.000137652   -0.000036503   -0.000020600
     34        1          -0.000024500    0.000019302   -0.000005983
     35        1           0.000001530   -0.000016729   -0.000075166
     36        1           0.000006915    0.000001055    0.000006114
     37        1          -0.000027016   -0.000001847    0.000003102
     38        1          -0.000009698   -0.000023463    0.000009359
     39        1           0.000055086   -0.000013302   -0.000016532
     40        1          -0.000002900    0.000047768    0.000038290
     41        1           0.000027005   -0.000122515    0.000088211
     42        1           0.000035974   -0.000028714    0.000051554
     43        1           0.000072783    0.000288398    0.000068158
     44        8           0.000971307   -0.002432080   -0.005224269
     45        1          -0.000261312    0.000557927    0.000564349
     46        1           0.004380641    0.001786599    0.002851727
     47        6          -0.000000732   -0.000034785   -0.000034287
     48        8          -0.001300196    0.000703121   -0.001361395
     49        7          -0.000115514    0.000210385   -0.000201082
     50        6          -0.000169196    0.000410956   -0.000228908
     51        6           0.000484551   -0.000451470   -0.001205759
     52        8          -0.000208881    0.000388944    0.001692429
     53        7           0.000020362   -0.000235793    0.000069495
     54        1           0.000271753   -0.000084808    0.000183409
     55        1          -0.000028472    0.000020766   -0.000073060
     56        1          -0.000039203    0.000036730    0.000189496
     57        1          -0.000061494   -0.000061147    0.000002177
     58        6          -0.000159684   -0.000004795    0.000059768
     59        1           0.000046065   -0.000052475   -0.000014149
     60        1          -0.000059393    0.000096134    0.000010122
     61        1           0.000095245    0.000110959   -0.000149071
     62        6           0.000136773    0.000172331   -0.000063749
     63        1          -0.000040246   -0.000022580   -0.000011784
     64        1           0.000005404    0.000001816   -0.000004047
     65        1           0.000031483   -0.000017348    0.000024040
     66        6           0.000081041   -0.000072022   -0.000026734
     67        1          -0.000013812    0.000043705    0.000018581
     68        1          -0.000003895    0.000023267    0.000009518
     69        6          -0.000082420    0.000071986    0.000393043
     70        1          -0.000016157    0.000120240    0.000004083
     71        1          -0.000003460    0.000036494   -0.000047157
     72        8           0.001180888    0.000988632    0.001746176
     73        6           0.000273173   -0.002316579   -0.000846668
     74        7          -0.000194425    0.001006795   -0.000794180
     75        1          -0.000124906    0.000116747    0.000128309
     76        1          -0.000260082   -0.000064288    0.000383161
     77        6          -0.000017707   -0.000025691   -0.000009302
     78        1          -0.000009278    0.000014720    0.000004933
     79        1          -0.000010585    0.000004308   -0.000001183
     80        1          -0.000010198    0.000012500   -0.000009233
     81       29          -0.000963462    0.003635279    0.003805132
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005224269 RMS     0.000789748

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003792430 RMS     0.000444295
 Search for a local minimum.
 Step number   7 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    3    2    5    4
                                                      6    7
 DE= -5.61D-04 DEPred=-5.20D-04 R= 1.08D+00
 TightC=F SS=  1.41D+00  RLast= 9.13D-02 DXNew= 2.1213D-01 2.7395D-01
 Trust test= 1.08D+00 RLast= 9.13D-02 DXMaxT set to 2.12D-01
 ITU=  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00251   0.00453   0.00470   0.00543   0.00548
     Eigenvalues ---    0.00686   0.00688   0.00715   0.00724   0.00880
     Eigenvalues ---    0.00963   0.01059   0.01107   0.01223   0.01292
     Eigenvalues ---    0.01316   0.01372   0.01378   0.01434   0.01582
     Eigenvalues ---    0.01603   0.01665   0.01719   0.01807   0.01829
     Eigenvalues ---    0.01848   0.01905   0.01945   0.01956   0.02096
     Eigenvalues ---    0.02131   0.02146   0.02257   0.02282   0.02286
     Eigenvalues ---    0.02311   0.02336   0.02389   0.02527   0.02959
     Eigenvalues ---    0.03113   0.03215   0.03264   0.03331   0.03431
     Eigenvalues ---    0.03552   0.03635   0.03950   0.04054   0.04161
     Eigenvalues ---    0.04682   0.04703   0.04825   0.05111   0.05181
     Eigenvalues ---    0.05204   0.05360   0.05381   0.05397   0.05404
     Eigenvalues ---    0.05420   0.05435   0.05476   0.05478   0.05525
     Eigenvalues ---    0.05531   0.06263   0.06480   0.06901   0.07356
     Eigenvalues ---    0.07492   0.07585   0.07618   0.07695   0.08292
     Eigenvalues ---    0.08483   0.08543   0.09060   0.09423   0.09449
     Eigenvalues ---    0.09553   0.09689   0.10080   0.10084   0.10155
     Eigenvalues ---    0.10425   0.10820   0.11414   0.12179   0.12340
     Eigenvalues ---    0.12705   0.12846   0.12876   0.12939   0.13256
     Eigenvalues ---    0.13327   0.13462   0.14466   0.14818   0.15822
     Eigenvalues ---    0.15976   0.15989   0.15990   0.15992   0.15995
     Eigenvalues ---    0.15996   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16004
     Eigenvalues ---    0.16069   0.16187   0.17093   0.18397   0.19738
     Eigenvalues ---    0.20412   0.21159   0.21883   0.21945   0.22013
     Eigenvalues ---    0.22035   0.22208   0.22298   0.22393   0.22704
     Eigenvalues ---    0.22767   0.22995   0.23475   0.23840   0.24251
     Eigenvalues ---    0.24645   0.24878   0.24897   0.24969   0.24994
     Eigenvalues ---    0.25008   0.25900   0.26615   0.27976   0.28080
     Eigenvalues ---    0.28107   0.28155   0.28188   0.28234   0.28271
     Eigenvalues ---    0.29512   0.30043   0.30722   0.31659   0.31698
     Eigenvalues ---    0.33505   0.33557   0.33608   0.33619   0.33630
     Eigenvalues ---    0.33631   0.33635   0.33658   0.33721   0.33750
     Eigenvalues ---    0.33899   0.33904   0.33922   0.33930   0.33951
     Eigenvalues ---    0.33956   0.34008   0.34018   0.34029   0.34040
     Eigenvalues ---    0.34043   0.34060   0.34097   0.34107   0.34152
     Eigenvalues ---    0.34166   0.34171   0.34181   0.34269   0.34272
     Eigenvalues ---    0.34275   0.34392   0.35023   0.35126   0.36272
     Eigenvalues ---    0.36312   0.36367   0.36393   0.38374   0.39328
     Eigenvalues ---    0.39645   0.42395   0.42588   0.45064   0.45293
     Eigenvalues ---    0.45426   0.45433   0.45606   0.45618   0.45831
     Eigenvalues ---    0.45951   0.49223   0.49374   0.49429   0.49569
     Eigenvalues ---    0.53665   0.54198   0.54880   0.55048   0.55433
     Eigenvalues ---    0.72138   0.74152   0.75302   0.756481000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6
 RFO step:  Lambda=-3.18452591D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    2.67205   -1.67205
 Iteration  1 RMS(Cart)=  0.08416352 RMS(Int)=  0.00121607
 Iteration  2 RMS(Cart)=  0.00307139 RMS(Int)=  0.00015058
 Iteration  3 RMS(Cart)=  0.00001989 RMS(Int)=  0.00015056
 Iteration  4 RMS(Cart)=  0.00000193 RMS(Int)=  0.00015056
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00015056
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00018   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00001   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00007   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00008   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00001   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00003   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537  -0.00028   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248  -0.00010   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00010   0.00000   0.00000   0.00000   4.71564
    R1        2.91594   0.00015   0.00000   0.00075   0.00068   2.91661
    R2        2.07444   0.00000   0.00005  -0.00012  -0.00002   2.07442
    R3        2.07917  -0.00001  -0.00020  -0.00002  -0.00018   2.07899
    R4        2.07389   0.00003  -0.00002   0.00016   0.00010   2.07398
    R5        2.91447  -0.00006  -0.00025   0.00031   0.00010   2.91457
    R6        2.07720  -0.00002  -0.00004  -0.00015  -0.00019   2.07700
    R7        2.07267   0.00002   0.00004   0.00013   0.00017   2.07284
    R8        2.88439  -0.00030  -0.00101  -0.00199  -0.00296   2.88143
    R9        2.07391  -0.00003   0.00001  -0.00037  -0.00036   2.07355
   R10        2.08086   0.00002   0.00011   0.00010   0.00021   2.08106
   R11        2.38690  -0.00060  -0.00126  -0.00121  -0.00253   2.38437
   R12        2.55196   0.00040   0.00155   0.00232   0.00392   2.55588
   R13        4.63663   0.00029   0.00473   0.00379   0.00850   4.64513
   R14        2.21208  -0.00259  -0.01547  -0.02289  -0.03827   2.17380
   R15        2.91698  -0.00011  -0.00024   0.00027   0.00012   2.91709
   R16        2.07167  -0.00001  -0.00002  -0.00004  -0.00010   2.07156
   R17        2.07060  -0.00002  -0.00001  -0.00006  -0.00007   2.07054
   R18        2.07330   0.00000   0.00001   0.00003   0.00004   2.07334
   R19        2.84640  -0.00009  -0.00054  -0.00047  -0.00101   2.84540
   R20        2.07986  -0.00002   0.00010  -0.00012  -0.00002   2.07985
   R21        2.08030   0.00000   0.00010   0.00004   0.00014   2.08045
   R22        2.62032  -0.00010  -0.00027  -0.00113  -0.00145   2.61886
   R23        2.65752   0.00006  -0.00009   0.00067   0.00061   2.65813
   R24        2.65254   0.00021   0.00056  -0.00054   0.00000   2.65254
   R25        2.03473   0.00007   0.00039   0.00021   0.00060   2.03533
   R26        2.59874  -0.00025   0.00055   0.00030   0.00089   2.59963
   R27        1.91271   0.00000  -0.00002  -0.00001  -0.00003   1.91267
   R28        2.52873   0.00021   0.00012   0.00018   0.00030   2.52903
   R29        2.03661   0.00002   0.00003   0.00013   0.00016   2.03677
   R30        3.96403   0.00160   0.02205   0.01242   0.03445   3.99847
   R31        2.91492  -0.00001  -0.00026   0.00011  -0.00018   2.91474
   R32        2.07304  -0.00001   0.00007  -0.00010  -0.00002   2.07302
   R33        2.07244  -0.00002   0.00008  -0.00010   0.00007   2.07251
   R34        2.07005   0.00002  -0.00011   0.00010  -0.00010   2.06995
   R35        2.84577  -0.00026  -0.00067  -0.00056  -0.00114   2.84463
   R36        2.07966  -0.00002  -0.00001  -0.00011  -0.00012   2.07954
   R37        2.08000   0.00000   0.00013  -0.00008   0.00006   2.08006
   R38        2.62100  -0.00050   0.00018  -0.00202  -0.00170   2.61930
   R39        2.65592   0.00015  -0.00177   0.00182   0.00002   2.65594
   R40        2.64482   0.00008  -0.00110   0.00015  -0.00083   2.64399
   R41        2.03373   0.00009  -0.00030   0.00039   0.00009   2.03383
   R42        2.59602  -0.00036  -0.00001  -0.00229  -0.00236   2.59366
   R43        1.91283  -0.00001   0.00015  -0.00009   0.00006   1.91289
   R44        2.52616   0.00074   0.00126   0.00195   0.00320   2.52936
   R45        2.03559   0.00029   0.00034   0.00130   0.00164   2.03723
   R46        3.75181   0.00225  -0.02041   0.00492  -0.01538   3.73643
   R47        1.85737  -0.00075  -0.00155  -0.00172  -0.00325   1.85412
   R48        2.37774   0.00296   0.02083   0.02757   0.04847   2.42621
   R49        3.60353   0.00379   0.00801   0.00703   0.01511   3.61863
   R50        2.39642   0.00014  -0.00068   0.00004  -0.00062   2.39580
   R51        2.58226   0.00007   0.00103   0.00010   0.00121   2.58346
   R52        2.86841  -0.00012   0.00058  -0.00055   0.00004   2.86845
   R53        4.23142   0.00209   0.03375   0.03686   0.07058   4.30200
   R54        2.76489   0.00008   0.00202  -0.00231  -0.00024   2.76465
   R55        1.91445   0.00003  -0.00008   0.00010   0.00002   1.91447
   R56        2.89948   0.00007   0.00087  -0.00017   0.00074   2.90022
   R57        2.07666   0.00013   0.00054   0.00065   0.00120   2.07786
   R58        2.07082   0.00005   0.00011   0.00017   0.00028   2.07110
   R59        2.40840   0.00108  -0.00046   0.00232   0.00182   2.41022
   R60        2.55768  -0.00019  -0.00005  -0.00070  -0.00075   2.55693
   R61        5.30266   0.00037   0.02410   0.01355   0.03759   5.34025
   R62        1.91639  -0.00005  -0.00009  -0.00019  -0.00029   1.91610
   R63        2.78836  -0.00011  -0.00055  -0.00073  -0.00128   2.78708
   R64        2.06663  -0.00002   0.00007  -0.00021  -0.00014   2.06648
   R65        2.06888   0.00005   0.00013   0.00009   0.00022   2.06910
   R66        2.07207  -0.00005  -0.00003  -0.00041  -0.00044   2.07163
   R67        2.07156   0.00003  -0.00004   0.00017   0.00013   2.07169
   R68        2.06893  -0.00001   0.00007  -0.00007   0.00000   2.06893
   R69        2.06906  -0.00003   0.00001  -0.00011  -0.00010   2.06896
   R70        2.08184   0.00004   0.00015   0.00021   0.00036   2.08220
   R71        2.07514  -0.00001   0.00005  -0.00008  -0.00003   2.07510
   R72        2.92216  -0.00001   0.00080  -0.00094  -0.00014   2.92202
   R73        2.91781   0.00003   0.00000   0.00028   0.00028   2.91809
   R74        2.07919   0.00000   0.00005   0.00003   0.00008   2.07927
   R75        2.07063  -0.00003  -0.00055   0.00018  -0.00037   2.07026
   R76        2.88069   0.00004   0.00187  -0.00158   0.00029   2.88098
   R77        2.41381  -0.00127  -0.00144  -0.00080  -0.00224   2.41156
   R78        4.02076   0.00121   0.01589   0.01767   0.03355   4.05432
   R79        2.55644   0.00109   0.00075   0.00341   0.00416   2.56061
   R80        1.90970   0.00011   0.00001   0.00053   0.00054   1.91024
   R81        1.94028  -0.00016  -0.00169   0.00121  -0.00049   1.93980
   R82        2.07466  -0.00001  -0.00004  -0.00002  -0.00006   2.07461
   R83        2.07272   0.00000  -0.00001   0.00000  -0.00001   2.07271
   R84        2.07505   0.00002   0.00010   0.00012   0.00022   2.07527
    A1        1.93046   0.00002   0.00016   0.00021   0.00037   1.93084
    A2        1.93972   0.00000  -0.00010   0.00010   0.00000   1.93971
    A3        1.93738   0.00002   0.00050   0.00026   0.00080   1.93818
    A4        1.89584  -0.00003  -0.00054  -0.00077  -0.00136   1.89447
    A5        1.88061  -0.00001  -0.00017   0.00018   0.00000   1.88062
    A6        1.87778  -0.00001   0.00013   0.00000   0.00014   1.87792
    A7        1.97186  -0.00035  -0.00170  -0.00059  -0.00214   1.96972
    A8        1.91183   0.00012   0.00085   0.00143   0.00223   1.91406
    A9        1.90844   0.00009   0.00005  -0.00076  -0.00076   1.90768
   A10        1.89822   0.00011   0.00091   0.00031   0.00119   1.89940
   A11        1.89689   0.00010   0.00005  -0.00011  -0.00009   1.89680
   A12        1.87403  -0.00007  -0.00009  -0.00029  -0.00036   1.87368
   A13        1.98262  -0.00050  -0.00073  -0.00521  -0.00585   1.97677
   A14        1.94372   0.00003  -0.00063   0.00022  -0.00040   1.94332
   A15        1.91612   0.00020   0.00107   0.00132   0.00232   1.91844
   A16        1.89342   0.00015  -0.00027  -0.00080  -0.00111   1.89231
   A17        1.86306   0.00020   0.00027   0.00339   0.00364   1.86670
   A18        1.85917  -0.00005   0.00038   0.00162   0.00202   1.86119
   A19        2.14866   0.00011   0.00174  -0.00064   0.00109   2.14974
   A20        2.00201   0.00001  -0.00016   0.00059   0.00050   2.00251
   A21        2.13234  -0.00012  -0.00137  -0.00013  -0.00158   2.13076
   A22        1.75886   0.00018   0.00170   0.00062   0.00220   1.76107
   A23        1.91123  -0.00009   0.00193  -0.00235  -0.00042   1.91081
   A24        1.93892  -0.00001   0.00020  -0.00023  -0.00003   1.93890
   A25        1.92245  -0.00002  -0.00063   0.00023  -0.00043   1.92203
   A26        1.94057   0.00000   0.00014  -0.00019  -0.00009   1.94048
   A27        1.88845   0.00002   0.00063   0.00011   0.00077   1.88923
   A28        1.88981  -0.00001  -0.00052  -0.00006  -0.00055   1.88926
   A29        1.88181   0.00001   0.00019   0.00015   0.00035   1.88216
   A30        1.97113  -0.00006   0.00003  -0.00240  -0.00240   1.96873
   A31        1.90236   0.00004   0.00113   0.00066   0.00177   1.90413
   A32        1.90771   0.00003  -0.00028   0.00047   0.00023   1.90794
   A33        1.90575   0.00002  -0.00018   0.00061   0.00044   1.90619
   A34        1.91566  -0.00001  -0.00089   0.00029  -0.00059   1.91507
   A35        1.85774   0.00000   0.00021   0.00055   0.00076   1.85850
   A36        2.31357   0.00002   0.00095  -0.00251  -0.00163   2.31193
   A37        2.14020  -0.00005  -0.00086   0.00244   0.00166   2.14186
   A38        1.82922   0.00004  -0.00005   0.00007   0.00001   1.82923
   A39        1.91333  -0.00005   0.00041  -0.00010   0.00034   1.91367
   A40        2.26120  -0.00008  -0.00089  -0.00090  -0.00181   2.25940
   A41        2.10831   0.00013   0.00043   0.00100   0.00141   2.10972
   A42        1.89987   0.00008  -0.00004   0.00020   0.00015   1.90003
   A43        2.18815  -0.00001  -0.00011   0.00007  -0.00003   2.18812
   A44        2.19496  -0.00007   0.00016  -0.00029  -0.00013   2.19483
   A45        1.91351  -0.00001   0.00018  -0.00109  -0.00094   1.91257
   A46        2.18157  -0.00006  -0.00039   0.00004  -0.00034   2.18123
   A47        2.18776   0.00007   0.00017   0.00106   0.00124   2.18900
   A48        1.86882  -0.00006  -0.00050   0.00092   0.00043   1.86925
   A49        2.14389   0.00055   0.00315  -0.00167   0.00129   2.14517
   A50        2.24824  -0.00049  -0.00265   0.00023  -0.00224   2.24600
   A51        1.94171   0.00000   0.00021  -0.00014   0.00006   1.94177
   A52        1.94115   0.00000   0.00041  -0.00025   0.00012   1.94127
   A53        1.92291   0.00002  -0.00032   0.00047   0.00020   1.92311
   A54        1.89029   0.00000  -0.00024   0.00006  -0.00024   1.89005
   A55        1.88109  -0.00001   0.00013   0.00000   0.00018   1.88127
   A56        1.88464  -0.00001  -0.00021  -0.00014  -0.00035   1.88429
   A57        1.97448  -0.00051  -0.00115  -0.00193  -0.00285   1.97163
   A58        1.90485   0.00010   0.00008   0.00045   0.00048   1.90533
   A59        1.90392   0.00021   0.00102   0.00060   0.00152   1.90544
   A60        1.90901   0.00014   0.00001  -0.00030  -0.00035   1.90866
   A61        1.91118   0.00015  -0.00027   0.00078   0.00045   1.91163
   A62        1.85668  -0.00007   0.00041   0.00055   0.00098   1.85766
   A63        2.31814  -0.00052   0.00122  -0.00282  -0.00138   2.31676
   A64        2.13630   0.00039  -0.00064   0.00180   0.00096   2.13725
   A65        1.82874   0.00013  -0.00058   0.00104   0.00042   1.82916
   A66        1.90939   0.00018   0.00324  -0.00236   0.00083   1.91022
   A67        2.25707  -0.00018  -0.00063   0.00025  -0.00037   2.25670
   A68        2.11667   0.00000  -0.00267   0.00221  -0.00044   2.11623
   A69        1.90269  -0.00002  -0.00149   0.00131  -0.00016   1.90253
   A70        2.18966  -0.00001  -0.00021  -0.00009  -0.00031   2.18934
   A71        2.19070   0.00004   0.00161  -0.00109   0.00050   2.19120
   A72        1.90741   0.00003   0.00337  -0.00301   0.00041   1.90782
   A73        2.19424  -0.00007  -0.00065   0.00046  -0.00021   2.19403
   A74        2.18135   0.00004  -0.00272   0.00249  -0.00025   2.18110
   A75        1.87654  -0.00031  -0.00455   0.00306  -0.00154   1.87500
   A76        2.17907   0.00166   0.01416   0.01153   0.02598   2.20506
   A77        2.22562  -0.00134  -0.00932  -0.01453  -0.02412   2.20150
   A78        1.78900  -0.00011  -0.00060   0.00092   0.00019   1.78919
   A79        1.99253   0.00004   0.00261  -0.00200   0.00052   1.99304
   A80        2.06789   0.00020   0.01014  -0.00319   0.00717   2.07505
   A81        1.95081   0.00003  -0.00007  -0.00215  -0.00208   1.94873
   A82        2.13200  -0.00018  -0.00280  -0.00060  -0.00347   2.12853
   A83        2.10936   0.00032   0.00326   0.00143   0.00471   2.11407
   A84        2.04166  -0.00014  -0.00031  -0.00099  -0.00126   2.04040
   A85        2.38232  -0.00009  -0.00326  -0.00339  -0.00670   2.37562
   A86        2.14500  -0.00021  -0.00040  -0.00431  -0.00475   2.14025
   A87        2.06842   0.00010  -0.00052   0.00290   0.00239   2.07081
   A88        2.06823   0.00012   0.00114   0.00153   0.00268   2.07091
   A89        1.99396   0.00002   0.00000  -0.00047  -0.00062   1.99334
   A90        1.89741   0.00018   0.00234  -0.00068   0.00165   1.89906
   A91        1.90277  -0.00002   0.00003   0.00089   0.00099   1.90376
   A92        1.81749  -0.00017  -0.00137  -0.00055  -0.00187   1.81562
   A93        1.94137  -0.00002  -0.00042   0.00038  -0.00001   1.94136
   A94        1.90760   0.00001  -0.00057   0.00038  -0.00021   1.90739
   A95        2.10779   0.00068   0.00082   0.00561   0.00618   2.11397
   A96        2.02012  -0.00054   0.00029  -0.00401  -0.00363   2.01649
   A97        2.15277  -0.00012   0.00004  -0.00259  -0.00246   2.15031
   A98        1.88847  -0.00090  -0.01416  -0.01067  -0.02496   1.86351
   A99        2.06458  -0.00021   0.00025  -0.00145  -0.00120   2.06338
   A100       2.15457   0.00029  -0.00041   0.00105   0.00064   2.15521
   A101       2.04868  -0.00007   0.00141  -0.00066   0.00074   2.04942
   A102       1.89902  -0.00001   0.00006  -0.00019  -0.00013   1.89889
   A103       1.91341   0.00000   0.00077   0.00050   0.00127   1.91468
   A104       1.91510  -0.00007  -0.00098   0.00012  -0.00087   1.91423
   A105       1.89612   0.00000   0.00001   0.00075   0.00076   1.89688
   A106       1.91647  -0.00007   0.00024  -0.00284  -0.00261   1.91386
   A107       1.92344   0.00015  -0.00007   0.00164   0.00157   1.92501
   A108       1.90182   0.00007  -0.00061   0.00149   0.00088   1.90270
   A109       1.90620  -0.00001   0.00077  -0.00075   0.00002   1.90622
   A110       1.97732  -0.00005   0.00018  -0.00071  -0.00054   1.97678
   A111       1.87429  -0.00002  -0.00006  -0.00024  -0.00029   1.87400
   A112       1.89480   0.00001   0.00018   0.00018   0.00036   1.89516
   A113       1.90665   0.00001  -0.00048   0.00006  -0.00042   1.90622
   A114       1.83683  -0.00001  -0.00044   0.00067   0.00023   1.83706
   A115       1.93338   0.00003   0.00039  -0.00028   0.00011   1.93350
   A116       1.92267   0.00000  -0.00062  -0.00065  -0.00126   1.92141
   A117       1.87713   0.00004   0.00141  -0.00038   0.00103   1.87816
   A118       1.90419   0.00003   0.00012   0.00073   0.00086   1.90505
   A119       1.98305  -0.00008  -0.00079  -0.00002  -0.00081   1.98224
   A120       1.92213   0.00001  -0.00053   0.00063   0.00009   1.92222
   A121       1.92116   0.00003   0.00032   0.00105   0.00136   1.92253
   A122       2.04142  -0.00002   0.00098  -0.00200  -0.00103   2.04039
   A123       1.85792   0.00003   0.00051   0.00096   0.00147   1.85939
   A124       1.85196  -0.00003   0.00055  -0.00188  -0.00134   1.85062
   A125       1.85940  -0.00001  -0.00186   0.00144  -0.00041   1.85899
   A126       2.36775  -0.00145  -0.00931   0.00466  -0.00465   2.36310
   A127       2.07563   0.00122   0.00616  -0.00200   0.00415   2.07978
   A128       2.08081   0.00012   0.00149  -0.00389  -0.00242   2.07839
   A129       2.12639  -0.00134  -0.00787   0.00625  -0.00163   2.12477
   A130       2.09545   0.00007  -0.00083   0.00020  -0.00069   2.09476
   A131       2.09262   0.00019   0.00052   0.00613   0.00658   2.09919
   A132       2.08030  -0.00018  -0.00102  -0.00173  -0.00282   2.07747
   A133       1.93067   0.00002  -0.00005   0.00039   0.00034   1.93100
   A134       1.93555   0.00001   0.00021   0.00007   0.00028   1.93582
   A135       1.94936  -0.00001  -0.00010  -0.00033  -0.00043   1.94892
   A136       1.88051  -0.00001   0.00009   0.00001   0.00010   1.88061
   A137       1.88165   0.00000  -0.00007   0.00001  -0.00006   1.88159
   A138       1.88359   0.00000  -0.00008  -0.00014  -0.00022   1.88337
   A139       1.78901  -0.00118  -0.01271  -0.01133  -0.02399   1.76501
   A140       1.66723  -0.00150  -0.02397  -0.02295  -0.04704   1.62019
   A141       1.60623  -0.00017  -0.00065   0.00016  -0.00064   1.60559
   A142       1.66624   0.00056   0.00955   0.00490   0.01450   1.68073
   A143       2.82687   0.00269   0.03682   0.03436   0.07111   2.89797
   A144       1.49822   0.00020   0.00358  -0.00067   0.00400   1.50222
   A145       1.47456   0.00145   0.02404   0.02402   0.04809   1.52264
   A146       1.52733   0.00005   0.00585   0.00839   0.01387   1.54119
   A147       1.64064  -0.00023  -0.00784  -0.00233  -0.00935   1.63129
   A148       1.35554   0.00120   0.01190   0.00970   0.02174   1.37727
   A149       1.57782   0.00019  -0.00005  -0.00270  -0.00313   1.57469
   A150       1.42429   0.00003  -0.00354  -0.00368  -0.00728   1.41702
   A151       1.59849  -0.00042  -0.00528  -0.00089  -0.00645   1.59204
   A152       3.01344   0.00009  -0.00151   0.00280   0.00119   3.01463
   A153       3.26356   0.00027   0.01133   0.01269   0.02410   3.28766
   A154       3.27247   0.00039   0.00891   0.00506   0.01385   3.28632
   A155       3.17348   0.00010  -0.02105   0.04823   0.02723   3.20071
   A156       3.26182   0.00012   0.00433   0.00429   0.00872   3.27054
   A157       3.23159  -0.00022  -0.01032  -0.00779  -0.01829   3.21330
    D1        1.06840  -0.00002  -0.00178  -0.00320  -0.00501   1.06339
    D2       -3.09578  -0.00003  -0.00115  -0.00218  -0.00335  -3.09913
    D3       -1.04651   0.00001  -0.00074  -0.00214  -0.00293  -1.04944
    D4       -1.03894   0.00000  -0.00114  -0.00243  -0.00353  -1.04248
    D5        1.08006  -0.00001  -0.00052  -0.00141  -0.00187   1.07819
    D6        3.12933   0.00003  -0.00011  -0.00137  -0.00145   3.12788
    D7       -3.12813  -0.00001  -0.00156  -0.00268  -0.00424  -3.13237
    D8       -1.00913  -0.00002  -0.00094  -0.00165  -0.00258  -1.01170
    D9        1.04014   0.00002  -0.00053  -0.00161  -0.00216   1.03798
   D10       -1.19803   0.00009   0.00521   0.02499   0.03017  -1.16786
   D11        0.94607  -0.00006   0.00383   0.02020   0.02405   0.97012
   D12        3.00082   0.00003   0.00459   0.02318   0.02777   3.02859
   D13        2.95848   0.00009   0.00461   0.02333   0.02791   2.98639
   D14       -1.18061  -0.00006   0.00323   0.01855   0.02179  -1.15882
   D15        0.87414   0.00003   0.00399   0.02152   0.02551   0.89965
   D16        0.92341   0.00005   0.00419   0.02356   0.02774   0.95115
   D17        3.06751  -0.00010   0.00281   0.01878   0.02162   3.08913
   D18       -1.16093  -0.00001   0.00357   0.02175   0.02534  -1.13559
   D19       -0.49195  -0.00021  -0.00931  -0.02593  -0.03518  -0.52713
   D20        2.66984  -0.00027  -0.01964  -0.01625  -0.03577   2.63408
   D21       -2.66346  -0.00001  -0.00777  -0.02194  -0.02973  -2.69319
   D22        0.49833  -0.00007  -0.01811  -0.01226  -0.03032   0.46801
   D23        1.62238  -0.00013  -0.00823  -0.02514  -0.03336   1.58902
   D24       -1.49901  -0.00019  -0.01856  -0.01546  -0.03395  -1.53297
   D25       -3.05413  -0.00010  -0.00555   0.00771   0.00233  -3.05180
   D26        0.06578  -0.00004   0.00557  -0.00267   0.00299   0.06877
   D27        3.12145   0.00023  -0.01001   0.02634   0.01634   3.13779
   D28       -0.00016   0.00016  -0.02029   0.03593   0.01573   0.01557
   D29       -0.16944  -0.00017   0.00429  -0.01516  -0.01083  -0.18027
   D30       -0.11571  -0.00020   0.01088  -0.01976  -0.00872  -0.12443
   D31        2.07003  -0.00004   0.01581  -0.01278   0.00324   2.07327
   D32       -1.03472   0.00000   0.00109   0.00207   0.00317  -1.03155
   D33        1.08668   0.00000   0.00169   0.00171   0.00339   1.09007
   D34        3.11057   0.00003   0.00241   0.00300   0.00541   3.11598
   D35       -3.12694  -0.00001   0.00058   0.00193   0.00250  -3.12443
   D36       -1.00553   0.00000   0.00117   0.00157   0.00272  -1.00281
   D37        1.01836   0.00003   0.00190   0.00286   0.00474   1.02310
   D38        1.07128  -0.00001   0.00066   0.00171   0.00241   1.07369
   D39       -3.09050  -0.00001   0.00126   0.00136   0.00262  -3.08788
   D40       -1.06661   0.00002   0.00198   0.00264   0.00464  -1.06197
   D41       -0.11473   0.00002   0.00128   0.00526   0.00651  -0.10822
   D42        3.00197   0.00005   0.00413   0.00513   0.00922   3.01119
   D43       -2.23422   0.00000  -0.00005   0.00560   0.00554  -2.22867
   D44        0.88248   0.00003   0.00279   0.00547   0.00825   0.89073
   D45        2.01872   0.00000   0.00030   0.00442   0.00471   2.02343
   D46       -1.14777   0.00003   0.00315   0.00429   0.00742  -1.14035
   D47        3.11636   0.00004   0.00109   0.00243   0.00347   3.11983
   D48        0.00318   0.00006   0.00320   0.00272   0.00591   0.00909
   D49       -0.00354   0.00002  -0.00138   0.00250   0.00109  -0.00245
   D50       -3.11673   0.00004   0.00074   0.00280   0.00353  -3.11319
   D51       -3.11667  -0.00002  -0.00176  -0.00027  -0.00200  -3.11866
   D52        0.00444  -0.00002  -0.00144  -0.00117  -0.00260   0.00184
   D53        0.00596   0.00000   0.00043  -0.00041   0.00004   0.00600
   D54        3.12706   0.00000   0.00075  -0.00131  -0.00056   3.12650
   D55       -0.00018  -0.00002   0.00186  -0.00373  -0.00185  -0.00203
   D56       -2.93461   0.00005   0.00227  -0.00145   0.00084  -2.93377
   D57        3.11591  -0.00005  -0.00007  -0.00403  -0.00411   3.11180
   D58        0.18148   0.00003   0.00035  -0.00175  -0.00141   0.18007
   D59       -0.00637  -0.00002   0.00073  -0.00193  -0.00121  -0.00758
   D60        3.10792   0.00001  -0.00103  -0.00147  -0.00252   3.10540
   D61       -3.12737  -0.00002   0.00041  -0.00103  -0.00060  -3.12798
   D62       -0.01308   0.00001  -0.00134  -0.00056  -0.00191  -0.01500
   D63        0.00401   0.00002  -0.00156   0.00343   0.00186   0.00587
   D64        2.92194   0.00011  -0.00107   0.00067  -0.00046   2.92149
   D65       -3.11016   0.00000   0.00021   0.00299   0.00320  -3.10695
   D66       -0.19223   0.00008   0.00070   0.00023   0.00089  -0.19133
   D67       -1.99225  -0.00005  -0.00664  -0.00326  -0.00893  -2.00118
   D68        1.14221   0.00012  -0.00090   0.00094  -0.00105   1.14116
   D69        2.78665  -0.00020  -0.00990  -0.00237  -0.01237   2.77428
   D70       -0.44494   0.00002   0.00041   0.00541   0.00592  -0.43902
   D71        1.40444  -0.00005  -0.00664  -0.00045  -0.00610   1.39834
   D72       -1.74429   0.00012  -0.00090   0.00374   0.00179  -1.74250
   D73       -0.09984  -0.00019  -0.00990   0.00044  -0.00954  -0.10938
   D74        2.95175   0.00002   0.00041   0.00822   0.00875   2.96051
   D75       -1.05889  -0.00002   0.00071   0.00151   0.00231  -1.05658
   D76        3.09470   0.00007   0.00142   0.00288   0.00433   3.09904
   D77        1.07281  -0.00003   0.00032   0.00164   0.00205   1.07486
   D78        1.05002  -0.00002   0.00083   0.00133   0.00213   1.05215
   D79       -1.07957   0.00007   0.00154   0.00269   0.00416  -1.07542
   D80       -3.10147  -0.00003   0.00044   0.00146   0.00187  -3.09960
   D81        3.13919  -0.00003   0.00062   0.00130   0.00191   3.14110
   D82        1.00960   0.00006   0.00133   0.00266   0.00393   1.01354
   D83       -1.01230  -0.00003   0.00023   0.00143   0.00165  -1.01064
   D84        0.09636   0.00001  -0.00065  -0.01064  -0.01133   0.08503
   D85       -3.04879   0.00010  -0.00186  -0.00021  -0.00214  -3.05094
   D86        2.22362  -0.00010  -0.00133  -0.01159  -0.01290   2.21073
   D87       -0.92153  -0.00001  -0.00253  -0.00116  -0.00371  -0.92524
   D88       -2.03127  -0.00002  -0.00098  -0.01066  -0.01166  -2.04293
   D89        1.10676   0.00007  -0.00219  -0.00023  -0.00247   1.10429
   D90        3.14019   0.00008   0.00575  -0.00755  -0.00187   3.13832
   D91       -0.01337  -0.00001  -0.00178   0.00228   0.00051  -0.01286
   D92        0.00171   0.00000   0.00680  -0.01666  -0.00989  -0.00818
   D93        3.13133  -0.00009  -0.00072  -0.00683  -0.00751   3.12382
   D94        3.14113  -0.00006  -0.00561   0.00843   0.00287  -3.13919
   D95        0.01660  -0.00002   0.00008   0.00050   0.00061   0.01721
   D96       -0.00317   0.00001  -0.00652   0.01633   0.00985   0.00668
   D97       -3.12769   0.00005  -0.00083   0.00841   0.00758  -3.12011
   D98        0.00038  -0.00001  -0.00470   0.01110   0.00643   0.00682
   D99        3.07906  -0.00010  -0.00077   0.01147   0.01087   3.08994
   D100      -3.13038   0.00007   0.00211   0.00221   0.00428  -3.12610
   D101      -0.05170  -0.00002   0.00603   0.00258   0.00872  -0.04298
   D102       0.00355  -0.00001   0.00387  -0.01012  -0.00626  -0.00270
   D103      -3.11809   0.00003   0.00336  -0.00700  -0.00363  -3.12172
   D104       3.12807  -0.00006  -0.00184  -0.00218  -0.00400   3.12407
   D105       0.00642  -0.00001  -0.00234   0.00095  -0.00137   0.00505
   D106      -0.00241   0.00001   0.00046  -0.00050  -0.00005  -0.00245
   D107      -3.07891  -0.00003  -0.00475  -0.00213  -0.00682  -3.08573
   D108       3.11942  -0.00003   0.00099  -0.00362  -0.00265   3.11677
   D109       0.04292  -0.00008  -0.00422  -0.00525  -0.00942   0.03349
   D110       0.32401   0.00028   0.00660   0.00470   0.01123   0.33525
   D111      -2.79462  -0.00006  -0.00819  -0.00632  -0.01480  -2.80942
   D112       1.91507   0.00023   0.00762   0.00549   0.01300   1.92807
   D113      -2.93781   0.00016   0.00227   0.00040   0.00251  -2.93530
   D114      -1.33496  -0.00033  -0.00483  -0.00243  -0.00683  -1.34179
   D115      -2.89324   0.00024   0.01178   0.00606   0.01780  -2.87544
   D116       0.27131  -0.00011  -0.00301  -0.00496  -0.00824   0.26308
   D117      -1.30218   0.00019   0.01280   0.00685   0.01957  -1.28262
   D118       0.12812   0.00012   0.00745   0.00176   0.00908   0.13720
   D119       1.73097  -0.00038   0.00035  -0.00107  -0.00027   1.73071
   D120       0.11387   0.00010   0.00324  -0.00764  -0.00435   0.10953
   D121      -2.14472  -0.00009  -0.01093  -0.00296  -0.01401  -2.15873
   D122      -0.00332  -0.00039  -0.00627  -0.01248  -0.01867  -0.02199
   D123       3.11575  -0.00006   0.00823  -0.00167   0.00688   3.12263
   D124      -1.61658  -0.00009  -0.00293  -0.01070  -0.01410  -1.63068
   D125      -3.02152  -0.00031  -0.00246  -0.00850  -0.01090  -3.03243
   D126       1.66405   0.00017   0.00293  -0.00819  -0.00497   1.65908
   D127      -2.11319  -0.00044  -0.01627  -0.00928  -0.02553  -2.13872
   D128       1.00588  -0.00010  -0.00178   0.00153   0.00002   1.00589
   D129       2.55674  -0.00013  -0.01294  -0.00750  -0.02096   2.53577
   D130       1.15179  -0.00035  -0.01246  -0.00530  -0.01777   1.13403
   D131      -0.44582   0.00012  -0.00708  -0.00499  -0.01184  -0.45766
   D132       0.88199   0.00013  -0.00440   0.00237  -0.00213   0.87986
   D133      -2.27970   0.00004   0.00371  -0.00732  -0.00373  -2.28342
   D134       0.09617  -0.00008  -0.00218  -0.00162  -0.00389   0.09227
   D135      -3.10593  -0.00008   0.00231   0.00072   0.00297  -3.10295
   D136      -3.02607   0.00000  -0.01004   0.00769  -0.00243  -3.02850
   D137       0.05502   0.00001  -0.00555   0.01004   0.00444   0.05946
   D138      -1.12079   0.00005  -0.00483   0.00559   0.00075  -1.12004
   D139       0.92176   0.00005  -0.00481   0.00572   0.00092   0.92267
   D140       3.05121   0.00003  -0.00475   0.00477   0.00003   3.05124
   D141       2.00171  -0.00004   0.00283  -0.00362  -0.00079   2.00092
   D142      -2.23893  -0.00003   0.00286  -0.00348  -0.00063  -2.23955
   D143      -0.10947  -0.00006   0.00292  -0.00444  -0.00152  -0.11099
   D144       3.08906   0.00037   0.01954   0.01397   0.03356   3.12261
   D145       1.30196   0.00154   0.03218   0.02536   0.05749   1.35945
   D146      -1.52411  -0.00116  -0.00490  -0.00914  -0.01404  -1.53815
   D147      -0.18206   0.00011   0.00812   0.00072   0.00890  -0.17316
   D148      -1.59524  -0.00010  -0.00635  -0.00437  -0.01072  -1.60595
   D149       0.42597  -0.00019  -0.00651  -0.00579  -0.01232   0.41365
   D150       2.50409  -0.00008  -0.00582  -0.00522  -0.01103   2.49305
   D151       1.60685  -0.00011  -0.01078  -0.00676  -0.01757   1.58928
   D152      -2.65513  -0.00019  -0.01094  -0.00818  -0.01918  -2.67431
   D153      -0.57701  -0.00009  -0.01025  -0.00761  -0.01789  -0.59490
   D154       0.69701  -0.00012  -0.00708  -0.00314  -0.01030   0.68671
   D155      -2.51810   0.00007   0.00871  -0.01780  -0.00913  -2.52723
   D156      -1.37020  -0.00023  -0.00904  -0.00170  -0.01077  -1.38097
   D157       1.69788  -0.00005   0.00675  -0.01635  -0.00960   1.68828
   D158       2.86031  -0.00015  -0.00738  -0.00201  -0.00945   2.85086
   D159      -0.35479   0.00004   0.00841  -0.01667  -0.00829  -0.36308
   D160       0.88401   0.00032   0.01363   0.01016   0.02380   0.90781
   D161      -2.17831   0.00013  -0.00340   0.02599   0.02256  -2.15575
   D162       0.00938  -0.00013  -0.00809   0.00906   0.00096   0.01035
   D163      -2.93965  -0.00019  -0.01589   0.01567  -0.00023  -2.93988
   D164       3.07536   0.00010   0.00819  -0.00564   0.00255   3.07791
   D165       0.12633   0.00004   0.00038   0.00097   0.00136   0.12769
   D166      -2.65160   0.00029  -0.01224   0.00222  -0.01060  -2.66220
   D167       0.53523  -0.00016  -0.02098  -0.00476  -0.02497   0.51026
   D168      -1.14023   0.00029  -0.01164  -0.00155  -0.01316  -1.15339
   D169       2.10716   0.00015  -0.01951  -0.00707  -0.02630   2.08086
   D170      -2.92037  -0.00001   0.00101   0.00284   0.00385  -2.91652
   D171      -0.84898  -0.00001   0.00150   0.00393   0.00544  -0.84355
   D172       1.26569   0.00012   0.00128   0.00635   0.00763   1.27332
   D173       0.41216  -0.00006  -0.00661   0.00948   0.00287   0.41502
   D174       2.48354  -0.00005  -0.00612   0.01057   0.00445   2.48799
   D175      -1.68497   0.00008  -0.00634   0.01299   0.00665  -1.67832
   D176       1.08505  -0.00002  -0.00047  -0.00459  -0.00506   1.07999
   D177       3.12830   0.00004   0.00003  -0.00241  -0.00238   3.12592
   D178      -1.03031   0.00003  -0.00148  -0.00110  -0.00258  -1.03289
   D179      -0.91359  -0.00004  -0.00094  -0.00503  -0.00597  -0.91956
   D180       1.12966   0.00002  -0.00044  -0.00285  -0.00329   1.12637
   D181      -3.02895   0.00001  -0.00196  -0.00154  -0.00349  -3.03244
   D182      -3.02299  -0.00005  -0.00158  -0.00568  -0.00726  -3.03025
   D183      -0.97973   0.00000  -0.00108  -0.00350  -0.00459  -0.98432
   D184       1.14484  -0.00001  -0.00260  -0.00219  -0.00478   1.14005
   D185      -3.05976  -0.00001   0.00032  -0.00080  -0.00048  -3.06024
   D186      -0.97430   0.00000   0.00054  -0.00050   0.00004  -0.97426
   D187       1.12746  -0.00001   0.00052  -0.00086  -0.00034   1.12711
   D188      -1.05161  -0.00001  -0.00048   0.00006  -0.00042  -1.05203
   D189       1.03385   0.00000  -0.00025   0.00036   0.00011   1.03395
   D190       3.13560  -0.00001  -0.00028   0.00000  -0.00028   3.13532
   D191       1.04252   0.00001   0.00089   0.00009   0.00097   1.04349
   D192       3.12798   0.00002   0.00111   0.00039   0.00150   3.12948
   D193      -1.05345   0.00001   0.00108   0.00003   0.00111  -1.05234
   D194      -2.62084   0.00009   0.00275   0.01500   0.01775  -2.60309
   D195       0.54857  -0.00001   0.01258   0.00062   0.01321   0.56178
   D196       1.51058   0.00011   0.00235   0.01705   0.01939   1.52997
   D197      -1.60320   0.00001   0.01218   0.00266   0.01485  -1.58835
   D198      -0.46436   0.00010   0.00235   0.01616   0.01850  -0.44586
   D199       2.70505   0.00000   0.01217   0.00178   0.01396   2.71901
   D200      -3.05723   0.00013  -0.01475  -0.01696  -0.03172  -3.08896
   D201       0.05579   0.00026  -0.02471  -0.00236  -0.02707   0.02872
   D202       3.13486   0.00010   0.02352  -0.01971   0.00365   3.13851
   D203      -1.36236  -0.00109   0.01101  -0.03046  -0.01935  -1.38171
   D204       1.46650   0.00159   0.04744   0.00353   0.05108   1.51758
   D205       0.11086   0.00038   0.03555  -0.00610   0.02941   0.14027
   D206       0.01047  -0.00005  -0.00763  -0.00536  -0.01299  -0.00253
   D207       2.96644   0.00042  -0.01611   0.02296   0.00686   2.97330
   D208      -3.10247  -0.00019   0.00230  -0.02004  -0.01775  -3.12022
   D209      -0.14650   0.00027  -0.00618   0.00828   0.00210  -0.14440
         Item               Value     Threshold  Converged?
 Maximum Force            0.003788     0.000450     NO 
 RMS     Force            0.000448     0.000300     NO 
 Maximum Displacement     0.426466     0.001800     NO 
 RMS     Displacement     0.084999     0.001200     NO 
 Predicted change in Energy=-7.331298D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.568576    1.266720    1.105108
      2          6           0       -6.098936    0.279309    0.044052
      3          6           0       -5.201978   -0.964887   -0.117855
      4          6           0       -3.830635   -0.646493   -0.703538
      5          8           0       -3.626545    0.306487   -1.504911
      6          8           0       -2.841499   -1.483553   -0.315941
      7          6           0       -2.496586    4.948818   -1.488758
      8          6           0       -1.224983    4.946503   -2.363916
      9          6           0       -0.361086    3.734763   -2.134652
     10          6           0       -0.432680    2.693636   -1.222793
     11          7           0        0.764458    3.442682   -2.926124
     12          6           0        1.321631    2.263303   -2.489001
     13          7           0        0.617143    1.790980   -1.453787
     14          6           0        4.606992    3.373755    2.442428
     15          6           0        4.924899    1.871624    2.589334
     16          6           0        3.950486    0.990425    1.854498
     17          6           0        2.886133    1.264633    1.010006
     18          7           0        3.988697   -0.411888    1.940397
     19          6           0        2.984860   -0.934804    1.164099
     20          7           0        2.304451    0.063921    0.588668
     21          1           0       -4.573355    1.636478    0.826116
     22          1           0       -5.499659    0.787985    2.093238
     23          1           0       -6.232873    2.134887    1.202640
     24          1           0       -7.112502   -0.047121    0.316367
     25          1           0       -6.168829    0.790361   -0.924004
     26          1           0       -5.058687   -1.481251    0.839665
     27          1           0       -5.681375   -1.687197   -0.796973
     28          1           0       -3.111110    4.062175   -1.683525
     29          1           0       -3.099869    5.838071   -1.702754
     30          1           0       -2.243184    4.963450   -0.421356
     31          1           0       -1.517440    4.987544   -3.424161
     32          1           0       -0.644007    5.860147   -2.164526
     33          1           0       -1.158378    2.510947   -0.448179
     34          1           0        1.095594    4.001181   -3.702564
     35          1           0        2.177512    1.782205   -2.933620
     36          1           0        4.641099    3.686552    1.391529
     37          1           0        3.612398    3.609839    2.839734
     38          1           0        5.341383    3.971184    2.993412
     39          1           0        4.924441    1.604938    3.656977
     40          1           0        5.944310    1.680136    2.220927
     41          1           0        2.499138    2.215802    0.687773
     42          1           0        4.642691   -0.948283    2.496494
     43          1           0        2.759509   -1.982732    1.048922
     44          8           0       -0.851957   -0.735759   -1.490438
     45          1           0       -1.263237   -0.061175   -2.072212
     46          1           0       -1.853269   -1.164898   -0.811028
     47          6           0        2.736372   -1.982455   -2.393528
     48          8           0        2.132939   -0.893203   -2.155349
     49          7           0        2.082167   -3.182710   -2.413363
     50          6           0        0.629814   -3.291845   -2.275183
     51          6           0        0.147863   -3.486729   -0.831180
     52          8           0        0.696534   -2.863163    0.136735
     53          7           0       -0.935433   -4.283285   -0.680307
     54          1           0        0.171977   -2.340671   -2.582882
     55          1           0        0.267398   -4.095405   -2.926428
     56          1           0        2.619476   -4.026129   -2.575523
     57          1           0       -1.344606   -4.698472   -1.509951
     58          6           0       -1.692762   -4.396769    0.580164
     59          1           0       -2.362617   -5.258469    0.512431
     60          1           0       -1.000656   -4.555197    1.413676
     61          1           0       -2.279838   -3.485112    0.741433
     62          6           0        4.223161   -2.005402   -2.698496
     63          1           0        4.404041   -1.465410   -3.635270
     64          1           0        4.761761   -1.475251   -1.906346
     65          1           0        4.629135   -3.017590   -2.795215
     66          6           0       -1.744531    0.000618    4.643697
     67          1           0       -1.969246   -1.072697    4.751272
     68          1           0       -2.541317    0.519152    5.193308
     69          6           0       -1.838617    0.435084    3.162705
     70          1           0       -2.861580    0.282261    2.787401
     71          1           0       -1.629132    1.506362    3.069596
     72          8           0       -0.498689    0.360137    1.150775
     73          6           0       -0.917792   -0.273861    2.175931
     74          7           0       -0.588122   -1.569469    2.396803
     75          1           0       -0.949796   -2.052140    3.208007
     76          1           0       -0.094478   -2.108027    1.675716
     77          6           0       -0.383853    0.325746    5.297427
     78          1           0       -0.188997    1.405768    5.268738
     79          1           0       -0.369082    0.011075    6.348047
     80          1           0        0.444375   -0.178750    4.782129
     81         29           0        0.704756   -0.123995   -0.558114
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0941422      0.0767351      0.0702009
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5080.6211025921 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33503 LenP2D=  121081.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.47D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999904    0.000146   -0.008215    0.011181 Ang=   1.59 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1933.48745611     A.U. after   22 cycles
            NFock= 22  Conv=0.32D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33503 LenP2D=  121081.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000111464   -0.000422138   -0.000141826
      3        6          -0.000233085    0.000609027    0.000459489
      4        6           0.000462746   -0.000454505   -0.000823576
      5        8           0.000232516    0.000149657    0.000183613
      6        8          -0.001936454   -0.001445352    0.000190169
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000001584   -0.000042042    0.000114341
      9        6          -0.000389041   -0.000137789   -0.000448050
     10        6           0.000076498    0.000374830    0.000640264
     11        7          -0.000020842    0.000203057    0.000135964
     12        6           0.000141924   -0.000292163    0.000089369
     13        7          -0.000313221    0.000764606    0.000074028
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000121648   -0.000133420    0.000002219
     16        6           0.000511270    0.000189805    0.000935527
     17        6          -0.000096718   -0.000244041   -0.000872459
     18        7          -0.000531138    0.000360454   -0.000627267
     19        6           0.000911402    0.000235995   -0.000114155
     20        7          -0.001987396   -0.000246547    0.001615993
     21        1           0.000102205   -0.000049772   -0.000052968
     22        1           0.000082274    0.000066072    0.000057428
     23        1           0.000050982    0.000092178   -0.000058873
     24        1          -0.000053837    0.000015666    0.000037226
     25        1           0.000047432   -0.000006793    0.000011788
     26        1           0.000098393    0.000005964   -0.000029034
     27        1           0.000071104   -0.000281907    0.000008453
     28        1           0.000008270   -0.000003183   -0.000078804
     29        1           0.000061989    0.000030015    0.000031469
     30        1          -0.000037142   -0.000041333   -0.000009503
     31        1           0.000092518   -0.000038263    0.000073067
     32        1           0.000061797    0.000021489   -0.000067370
     33        1          -0.000073266   -0.000081050   -0.000121791
     34        1          -0.000028277    0.000026165   -0.000037106
     35        1          -0.000025740   -0.000000543    0.000062069
     36        1          -0.000050590    0.000005665    0.000011727
     37        1          -0.000040669    0.000051125    0.000025538
     38        1          -0.000024239   -0.000049585    0.000010085
     39        1          -0.000072438   -0.000068521    0.000043700
     40        1           0.000074413   -0.000028711    0.000053380
     41        1          -0.000173239   -0.000074686   -0.000114987
     42        1          -0.000112572    0.000003699   -0.000122724
     43        1          -0.000057689    0.000072066    0.000106343
     44        8          -0.002296461   -0.000110800   -0.000705564
     45        1          -0.000290323   -0.000483967   -0.000057980
     46        1           0.003424594    0.002571128    0.000826640
     47        6           0.000409010    0.000772783   -0.000290971
     48        8          -0.000917120   -0.000398130    0.000267890
     49        7           0.000109191   -0.000142452   -0.000278661
     50        6          -0.000513444    0.000151120    0.000340840
     51        6           0.000654974    0.000248629   -0.001107565
     52        8          -0.000403576   -0.001314515    0.000912127
     53        7          -0.000355030   -0.000044781    0.000198629
     54        1           0.000041537   -0.000015850    0.000002273
     55        1           0.000024717    0.000010105    0.000102286
     56        1           0.000054858    0.000002391    0.000159516
     57        1           0.000175749   -0.000053540   -0.000002404
     58        6           0.000071895    0.000203804    0.000288118
     59        1           0.000013937    0.000095437    0.000025171
     60        1          -0.000094364    0.000146390   -0.000163294
     61        1           0.000172165    0.000410500   -0.000297796
     62        6           0.000129287   -0.000171373    0.000064298
     63        1           0.000007915    0.000014129    0.000028371
     64        1          -0.000082050   -0.000036469   -0.000025824
     65        1           0.000022080    0.000005305   -0.000002861
     66        6          -0.000115853    0.000110230    0.000010293
     67        1           0.000038305   -0.000072318   -0.000012988
     68        1          -0.000034712   -0.000021443   -0.000040152
     69        6           0.000239723    0.000274118   -0.000167140
     70        1           0.000195485   -0.000165785    0.000191336
     71        1           0.000052873   -0.000000802    0.000011722
     72        8          -0.000066577    0.001079125    0.000041578
     73        6          -0.001111635   -0.000642060    0.000151456
     74        7           0.000904942    0.000133454    0.000059023
     75        1          -0.000045907   -0.000000870   -0.000037261
     76        1          -0.000688045   -0.000246765   -0.000176211
     77        6          -0.000017040   -0.000043005    0.000017480
     78        1           0.000002920   -0.000001878    0.000002929
     79        1           0.000022538    0.000001564   -0.000003206
     80        1           0.000026314    0.000006089    0.000026848
     81       29           0.003256755   -0.001260058   -0.001749409
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003424594 RMS     0.000548268

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002283615 RMS     0.000306759
 Search for a local minimum.
 Step number   8 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    2    5    4    6
                                                      7    8
 DE= -6.40D-04 DEPred=-7.33D-04 R= 8.72D-01
 TightC=F SS=  1.41D+00  RLast= 2.57D-01 DXNew= 3.5676D-01 7.7044D-01
 Trust test= 8.72D-01 RLast= 2.57D-01 DXMaxT set to 3.57D-01
 ITU=  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00264   0.00449   0.00467   0.00534   0.00548
     Eigenvalues ---    0.00674   0.00689   0.00714   0.00716   0.00904
     Eigenvalues ---    0.00959   0.01071   0.01105   0.01221   0.01292
     Eigenvalues ---    0.01317   0.01377   0.01386   0.01439   0.01568
     Eigenvalues ---    0.01589   0.01625   0.01703   0.01734   0.01817
     Eigenvalues ---    0.01831   0.01877   0.01931   0.01949   0.02075
     Eigenvalues ---    0.02127   0.02179   0.02266   0.02282   0.02295
     Eigenvalues ---    0.02319   0.02382   0.02425   0.02559   0.02913
     Eigenvalues ---    0.03033   0.03193   0.03271   0.03365   0.03467
     Eigenvalues ---    0.03562   0.03655   0.03985   0.04133   0.04208
     Eigenvalues ---    0.04701   0.04733   0.04801   0.05110   0.05165
     Eigenvalues ---    0.05184   0.05362   0.05380   0.05393   0.05405
     Eigenvalues ---    0.05419   0.05436   0.05469   0.05474   0.05523
     Eigenvalues ---    0.05532   0.06232   0.06483   0.06903   0.07179
     Eigenvalues ---    0.07467   0.07488   0.07592   0.07682   0.08273
     Eigenvalues ---    0.08475   0.08627   0.09032   0.09396   0.09424
     Eigenvalues ---    0.09500   0.09523   0.09978   0.10062   0.10195
     Eigenvalues ---    0.10225   0.10835   0.11091   0.12161   0.12333
     Eigenvalues ---    0.12574   0.12737   0.12858   0.12901   0.13246
     Eigenvalues ---    0.13310   0.13527   0.14524   0.14853   0.15826
     Eigenvalues ---    0.15980   0.15989   0.15990   0.15992   0.15995
     Eigenvalues ---    0.15997   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16002   0.16026
     Eigenvalues ---    0.16070   0.16220   0.17033   0.18822   0.19808
     Eigenvalues ---    0.20219   0.21349   0.21879   0.21947   0.21987
     Eigenvalues ---    0.22048   0.22198   0.22288   0.22437   0.22727
     Eigenvalues ---    0.22817   0.22978   0.23472   0.23776   0.24266
     Eigenvalues ---    0.24645   0.24869   0.24927   0.24974   0.25001
     Eigenvalues ---    0.25016   0.26693   0.27518   0.27980   0.28120
     Eigenvalues ---    0.28142   0.28157   0.28203   0.28237   0.28335
     Eigenvalues ---    0.29538   0.30073   0.30713   0.31675   0.31701
     Eigenvalues ---    0.33505   0.33559   0.33608   0.33619   0.33631
     Eigenvalues ---    0.33632   0.33635   0.33658   0.33714   0.33750
     Eigenvalues ---    0.33899   0.33904   0.33922   0.33930   0.33951
     Eigenvalues ---    0.33955   0.34008   0.34018   0.34029   0.34040
     Eigenvalues ---    0.34051   0.34060   0.34097   0.34107   0.34146
     Eigenvalues ---    0.34166   0.34171   0.34181   0.34269   0.34275
     Eigenvalues ---    0.34276   0.34391   0.35020   0.35104   0.36272
     Eigenvalues ---    0.36308   0.36355   0.36396   0.37524   0.39335
     Eigenvalues ---    0.39590   0.42412   0.42619   0.45291   0.45297
     Eigenvalues ---    0.45427   0.45459   0.45606   0.45618   0.45846
     Eigenvalues ---    0.46034   0.49199   0.49361   0.49458   0.49599
     Eigenvalues ---    0.53709   0.54242   0.55015   0.55047   0.55448
     Eigenvalues ---    0.72075   0.74044   0.75246   0.755821000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6
 RFO step:  Lambda=-1.34973564D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.59030    1.54942   -1.13972
 Iteration  1 RMS(Cart)=  0.06048918 RMS(Int)=  0.00024385
 Iteration  2 RMS(Cart)=  0.00071780 RMS(Int)=  0.00007087
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00007087
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383  -0.00018   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00006   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00023   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00010   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443  -0.00004   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00004   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537  -0.00007   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00012   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00005   0.00000   0.00000   0.00000   4.71564
    R1        2.91661  -0.00004  -0.00028   0.00013  -0.00023   2.91639
    R2        2.07442  -0.00006   0.00005  -0.00018  -0.00008   2.07434
    R3        2.07899   0.00008  -0.00006   0.00016   0.00012   2.07911
    R4        2.07398  -0.00004  -0.00005   0.00002  -0.00007   2.07392
    R5        2.91457   0.00047  -0.00021   0.00130   0.00112   2.91570
    R6        2.07700  -0.00004   0.00005  -0.00014  -0.00009   2.07692
    R7        2.07284  -0.00001  -0.00004   0.00006   0.00002   2.07286
    R8        2.88143   0.00039   0.00053   0.00015   0.00073   2.88217
    R9        2.07355  -0.00003   0.00016  -0.00028  -0.00012   2.07342
   R10        2.08106  -0.00016  -0.00001  -0.00024  -0.00025   2.08082
   R11        2.38437  -0.00020   0.00018  -0.00059  -0.00048   2.38389
   R12        2.55588   0.00059  -0.00055   0.00173   0.00123   2.55711
   R13        4.64513   0.00044  -0.00025   0.01270   0.01240   4.65752
   R14        2.17380  -0.00172   0.00514  -0.01379  -0.00853   2.16527
   R15        2.91709  -0.00011  -0.00021  -0.00012  -0.00032   2.91677
   R16        2.07156   0.00002   0.00003   0.00000   0.00002   2.07158
   R17        2.07054   0.00000   0.00002  -0.00003   0.00001   2.07055
   R18        2.07334   0.00000  -0.00001   0.00001  -0.00002   2.07332
   R19        2.84540   0.00007   0.00004  -0.00006  -0.00003   2.84537
   R20        2.07985  -0.00005   0.00007  -0.00017  -0.00010   2.07975
   R21        2.08045  -0.00006   0.00001  -0.00010  -0.00009   2.08035
   R22        2.61886   0.00038   0.00041  -0.00007   0.00031   2.61917
   R23        2.65813  -0.00014  -0.00031   0.00024  -0.00006   2.65807
   R24        2.65254  -0.00019   0.00038  -0.00058  -0.00023   2.65231
   R25        2.03533  -0.00015   0.00002  -0.00017  -0.00015   2.03519
   R26        2.59963  -0.00028   0.00001  -0.00039  -0.00036   2.59927
   R27        1.91267   0.00002   0.00000   0.00002   0.00003   1.91270
   R28        2.52903  -0.00009  -0.00004   0.00000  -0.00004   2.52899
   R29        2.03677   0.00000  -0.00004   0.00006   0.00002   2.03679
   R30        3.99847  -0.00094   0.00092  -0.00111  -0.00022   3.99825
   R31        2.91474   0.00010  -0.00011   0.00032   0.00023   2.91497
   R32        2.07302  -0.00001   0.00005  -0.00009  -0.00004   2.07298
   R33        2.07251  -0.00004   0.00003  -0.00013  -0.00005   2.07246
   R34        2.06995   0.00005  -0.00003   0.00015   0.00006   2.07001
   R35        2.84463   0.00021   0.00001   0.00039   0.00046   2.84509
   R36        2.07954   0.00003   0.00004  -0.00002   0.00002   2.07956
   R37        2.08006  -0.00009   0.00007  -0.00022  -0.00016   2.07991
   R38        2.61930   0.00017   0.00082  -0.00078   0.00010   2.61940
   R39        2.65594   0.00040  -0.00121   0.00189   0.00067   2.65661
   R40        2.64399  -0.00011  -0.00041   0.00043   0.00009   2.64407
   R41        2.03383   0.00004  -0.00024   0.00036   0.00013   2.03395
   R42        2.59366   0.00013   0.00096  -0.00126  -0.00032   2.59333
   R43        1.91289   0.00000   0.00008  -0.00008   0.00000   1.91290
   R44        2.52936  -0.00020  -0.00045   0.00072   0.00026   2.52962
   R45        2.03723   0.00005  -0.00044   0.00079   0.00035   2.03758
   R46        3.73643   0.00170  -0.00761   0.01869   0.01114   3.74757
   R47        1.85412   0.00041   0.00027  -0.00032   0.00000   1.85413
   R48        2.42621   0.00228  -0.00566   0.01832   0.01278   2.43899
   R49        3.61863  -0.00014  -0.00073   0.00457   0.00392   3.62255
   R50        2.39580   0.00004  -0.00021   0.00029   0.00010   2.39591
   R51        2.58346  -0.00031   0.00021  -0.00059  -0.00035   2.58311
   R52        2.86845  -0.00009   0.00038  -0.00062  -0.00024   2.86821
   R53        4.30200   0.00023  -0.00591   0.01797   0.01206   4.31406
   R54        2.76465  -0.00022   0.00147  -0.00234  -0.00085   2.76379
   R55        1.91447  -0.00005  -0.00006   0.00002  -0.00004   1.91442
   R56        2.90022  -0.00026   0.00029  -0.00086  -0.00056   2.89966
   R57        2.07786   0.00003  -0.00012   0.00037   0.00025   2.07811
   R58        2.07110  -0.00005  -0.00004   0.00000  -0.00004   2.07106
   R59        2.41022   0.00140  -0.00106   0.00253   0.00146   2.41168
   R60        2.55693   0.00044   0.00027  -0.00012   0.00016   2.55708
   R61        5.34025   0.00007   0.00103   0.00201   0.00300   5.34325
   R62        1.91610   0.00005   0.00005  -0.00004   0.00001   1.91612
   R63        2.78708   0.00002   0.00015  -0.00028  -0.00012   2.78696
   R64        2.06648   0.00008   0.00011   0.00001   0.00012   2.06660
   R65        2.06910  -0.00005   0.00000  -0.00007  -0.00007   2.06903
   R66        2.07163  -0.00028   0.00016  -0.00066  -0.00050   2.07113
   R67        2.07169  -0.00003  -0.00008   0.00005  -0.00003   2.07166
   R68        2.06893   0.00004   0.00005   0.00001   0.00005   2.06898
   R69        2.06896   0.00000   0.00005  -0.00007  -0.00003   2.06894
   R70        2.08220  -0.00006  -0.00005  -0.00001  -0.00006   2.08214
   R71        2.07510  -0.00003   0.00005  -0.00012  -0.00007   2.07503
   R72        2.92202   0.00000   0.00060  -0.00070  -0.00010   2.92193
   R73        2.91809   0.00000  -0.00012   0.00016   0.00004   2.91813
   R74        2.07927   0.00009   0.00000   0.00015   0.00015   2.07942
   R75        2.07026  -0.00001  -0.00022   0.00019  -0.00003   2.07022
   R76        2.88098   0.00024   0.00116  -0.00089   0.00027   2.88125
   R77        2.41156  -0.00048  -0.00006  -0.00071  -0.00077   2.41080
   R78        4.05432  -0.00038  -0.00292   0.00486   0.00194   4.05626
   R79        2.56061  -0.00018  -0.00119   0.00195   0.00076   2.56137
   R80        1.91024  -0.00005  -0.00022   0.00027   0.00005   1.91029
   R81        1.93980   0.00033  -0.00095   0.00162   0.00066   1.94046
   R82        2.07461   0.00000   0.00000  -0.00001  -0.00001   2.07460
   R83        2.07271   0.00000   0.00000   0.00000   0.00000   2.07271
   R84        2.07527  -0.00003  -0.00002   0.00000  -0.00002   2.07525
    A1        1.93084   0.00004  -0.00004   0.00035   0.00030   1.93113
    A2        1.93971  -0.00005  -0.00007  -0.00003  -0.00009   1.93963
    A3        1.93818  -0.00017   0.00001  -0.00072  -0.00067   1.93751
    A4        1.89447   0.00008   0.00019   0.00033   0.00047   1.89494
    A5        1.88062   0.00004  -0.00012   0.00016   0.00003   1.88065
    A6        1.87792   0.00006   0.00003  -0.00006  -0.00002   1.87790
    A7        1.96972   0.00069  -0.00028   0.00255   0.00240   1.97212
    A8        1.91406  -0.00034  -0.00033  -0.00212  -0.00251   1.91155
    A9        1.90768  -0.00007   0.00034   0.00114   0.00145   1.90914
   A10        1.89940  -0.00025   0.00013  -0.00207  -0.00197   1.89743
   A11        1.89680  -0.00015   0.00008   0.00094   0.00098   1.89778
   A12        1.87368   0.00011   0.00008  -0.00058  -0.00047   1.87320
   A13        1.97677   0.00070   0.00190   0.00062   0.00267   1.97943
   A14        1.94332  -0.00023  -0.00026   0.00081   0.00054   1.94386
   A15        1.91844  -0.00033  -0.00022  -0.00274  -0.00304   1.91541
   A16        1.89231  -0.00003   0.00027   0.00161   0.00183   1.89414
   A17        1.86670  -0.00029  -0.00130  -0.00085  -0.00221   1.86449
   A18        1.86119   0.00015  -0.00056   0.00051  -0.00003   1.86116
   A19        2.14974   0.00036   0.00074   0.00028   0.00107   2.15081
   A20        2.00251  -0.00029  -0.00032  -0.00092  -0.00119   2.00132
   A21        2.13076  -0.00007  -0.00029   0.00033  -0.00012   2.13064
   A22        1.76107   0.00016   0.00026   0.00071   0.00067   1.76173
   A23        1.91081   0.00047   0.00149   0.00260   0.00414   1.91494
   A24        1.93890  -0.00007   0.00015  -0.00045  -0.00030   1.93859
   A25        1.92203   0.00012  -0.00025   0.00063   0.00036   1.92238
   A26        1.94048  -0.00005   0.00013  -0.00028  -0.00014   1.94034
   A27        1.88923  -0.00004   0.00011  -0.00028  -0.00017   1.88905
   A28        1.88926   0.00008  -0.00013   0.00037   0.00026   1.88952
   A29        1.88216  -0.00003  -0.00001   0.00002   0.00001   1.88216
   A30        1.96873  -0.00018   0.00101  -0.00181  -0.00086   1.96786
   A31        1.90413  -0.00005   0.00004  -0.00028  -0.00021   1.90392
   A32        1.90794   0.00006  -0.00028   0.00047   0.00020   1.90813
   A33        1.90619   0.00012  -0.00030   0.00078   0.00049   1.90668
   A34        1.91507   0.00008  -0.00036   0.00075   0.00040   1.91547
   A35        1.85850  -0.00003  -0.00017   0.00021   0.00003   1.85853
   A36        2.31193  -0.00028   0.00132  -0.00218  -0.00093   2.31101
   A37        2.14186   0.00023  -0.00126   0.00186   0.00065   2.14251
   A38        1.82923   0.00005  -0.00004   0.00032   0.00029   1.82952
   A39        1.91367  -0.00020   0.00014  -0.00064  -0.00048   1.91319
   A40        2.25940   0.00003   0.00013  -0.00035  -0.00022   2.25917
   A41        2.10972   0.00017  -0.00029   0.00098   0.00069   2.11040
   A42        1.90003  -0.00006  -0.00009  -0.00005  -0.00015   1.89987
   A43        2.18812   0.00007  -0.00006   0.00032   0.00027   2.18838
   A44        2.19483  -0.00001   0.00016  -0.00027  -0.00010   2.19473
   A45        1.91257   0.00015   0.00051  -0.00044   0.00005   1.91262
   A46        2.18123  -0.00003  -0.00013   0.00011  -0.00002   2.18121
   A47        2.18900  -0.00011  -0.00039   0.00034  -0.00004   2.18896
   A48        1.86925   0.00006  -0.00052   0.00082   0.00031   1.86956
   A49        2.14517   0.00010   0.00162  -0.00064   0.00090   2.14607
   A50        2.24600  -0.00015  -0.00089   0.00014  -0.00068   2.24532
   A51        1.94177  -0.00001   0.00012  -0.00013  -0.00001   1.94176
   A52        1.94127  -0.00007   0.00023  -0.00047  -0.00027   1.94100
   A53        1.92311   0.00005  -0.00030   0.00047   0.00019   1.92330
   A54        1.89005   0.00006  -0.00006   0.00034   0.00025   1.89030
   A55        1.88127  -0.00002   0.00001  -0.00015  -0.00009   1.88118
   A56        1.88429   0.00001   0.00000  -0.00006  -0.00006   1.88423
   A57        1.97163   0.00002   0.00038  -0.00004   0.00047   1.97210
   A58        1.90533  -0.00005  -0.00014   0.00019   0.00003   1.90537
   A59        1.90544  -0.00002   0.00007  -0.00053  -0.00053   1.90491
   A60        1.90866   0.00007   0.00015   0.00032   0.00044   1.90910
   A61        1.91163   0.00000  -0.00037   0.00019  -0.00021   1.91142
   A62        1.85766  -0.00001  -0.00012  -0.00013  -0.00024   1.85742
   A63        2.31676  -0.00042   0.00140  -0.00228  -0.00079   2.31597
   A64        2.13725   0.00039  -0.00083   0.00148   0.00056   2.13781
   A65        1.82916   0.00002  -0.00057   0.00081   0.00023   1.82940
   A66        1.91022  -0.00025   0.00187  -0.00254  -0.00067   1.90955
   A67        2.25670   0.00003  -0.00028   0.00015  -0.00013   2.25656
   A68        2.11623   0.00022  -0.00164   0.00242   0.00078   2.11700
   A69        1.90253  -0.00004  -0.00095   0.00108   0.00016   1.90269
   A70        2.18934   0.00001  -0.00001  -0.00011  -0.00014   2.18920
   A71        2.19120   0.00002   0.00089  -0.00096  -0.00008   2.19113
   A72        1.90782  -0.00018   0.00213  -0.00268  -0.00052   1.90730
   A73        2.19403  -0.00004  -0.00035   0.00006  -0.00031   2.19372
   A74        2.18110   0.00022  -0.00175   0.00266   0.00089   2.18200
   A75        1.87500   0.00045  -0.00247   0.00332   0.00083   1.87583
   A76        2.20506   0.00015  -0.00100   0.00523   0.00434   2.20940
   A77        2.20150  -0.00060   0.00353  -0.00836  -0.00495   2.19655
   A78        1.78919   0.00007  -0.00049  -0.00004  -0.00064   1.78855
   A79        1.99304  -0.00031   0.00157  -0.00262  -0.00110   1.99194
   A80        2.07505  -0.00006   0.00398  -0.00284   0.00124   2.07630
   A81        1.94873   0.00008   0.00081  -0.00097  -0.00012   1.94862
   A82        2.12853   0.00045  -0.00049   0.00091   0.00041   2.12894
   A83        2.11407  -0.00044   0.00029  -0.00061  -0.00032   2.11375
   A84        2.04040  -0.00001   0.00031  -0.00041  -0.00010   2.04030
   A85        2.37562  -0.00026   0.00052  -0.00073  -0.00023   2.37539
   A86        2.14025   0.00058   0.00167  -0.00207  -0.00042   2.13983
   A87        2.07081  -0.00023  -0.00133   0.00185   0.00052   2.07133
   A88        2.07091  -0.00034  -0.00032   0.00039   0.00007   2.07098
   A89        1.99334   0.00011   0.00025   0.00022   0.00044   1.99378
   A90        1.89906   0.00025   0.00092   0.00029   0.00119   1.90025
   A91        1.90376  -0.00022  -0.00039  -0.00027  -0.00063   1.90313
   A92        1.81562  -0.00010  -0.00017   0.00027   0.00010   1.81572
   A93        1.94136  -0.00005  -0.00028  -0.00084  -0.00111   1.94024
   A94        1.90739   0.00003  -0.00030   0.00042   0.00011   1.90750
   A95        2.11397  -0.00058  -0.00197   0.00338   0.00128   2.11524
   A96        2.01649  -0.00063   0.00168  -0.00378  -0.00211   2.01438
   A97        2.15031   0.00125   0.00104   0.00067   0.00170   2.15201
   A98        1.86351   0.00089   0.00058   0.00002   0.00051   1.86401
   A99        2.06338  -0.00058   0.00066  -0.00144  -0.00079   2.06259
   A100       2.15521   0.00139  -0.00054   0.00418   0.00361   2.15882
   A101       2.04942  -0.00075   0.00065  -0.00189  -0.00125   2.04817
   A102       1.89889  -0.00004   0.00009  -0.00058  -0.00049   1.89840
   A103       1.91468  -0.00019   0.00000  -0.00032  -0.00032   1.91437
   A104       1.91423   0.00003  -0.00031   0.00043   0.00011   1.91434
   A105       1.89688   0.00000  -0.00031   0.00016  -0.00015   1.89673
   A106       1.91386  -0.00012   0.00123  -0.00240  -0.00117   1.91269
   A107       1.92501   0.00032  -0.00069   0.00267   0.00198   1.92699
   A108       1.90270  -0.00002  -0.00078   0.00086   0.00008   1.90278
   A109       1.90622   0.00013   0.00052  -0.00009   0.00043   1.90665
   A110       1.97678  -0.00005   0.00034  -0.00062  -0.00028   1.97650
   A111       1.87400  -0.00005   0.00008  -0.00031  -0.00023   1.87377
   A112       1.89516   0.00001  -0.00003   0.00000  -0.00003   1.89513
   A113       1.90622  -0.00002  -0.00015   0.00017   0.00002   1.90624
   A114       1.83706   0.00002  -0.00039   0.00041   0.00002   1.83708
   A115       1.93350  -0.00004   0.00022  -0.00014   0.00008   1.93358
   A116       1.92141  -0.00001   0.00010   0.00009   0.00019   1.92159
   A117       1.87816  -0.00007   0.00054  -0.00097  -0.00043   1.87773
   A118       1.90505  -0.00005  -0.00027   0.00008  -0.00018   1.90486
   A119       1.98224   0.00013  -0.00021   0.00049   0.00029   1.98253
   A120       1.92222  -0.00015  -0.00040   0.00008  -0.00032   1.92190
   A121       1.92253   0.00000  -0.00034   0.00009  -0.00026   1.92227
   A122       2.04039  -0.00006   0.00109  -0.00144  -0.00035   2.04003
   A123       1.85939  -0.00004  -0.00026  -0.00006  -0.00032   1.85907
   A124       1.85062   0.00026   0.00092   0.00049   0.00141   1.85203
   A125       1.85899   0.00000  -0.00110   0.00098  -0.00012   1.85887
   A126       2.36310  -0.00037  -0.00444   0.00197  -0.00247   2.36062
   A127       2.07978   0.00044   0.00250  -0.00085   0.00165   2.08143
   A128       2.07839   0.00018   0.00200  -0.00207  -0.00006   2.07833
   A129       2.12477  -0.00063  -0.00470   0.00298  -0.00171   2.12305
   A130       2.09476   0.00026  -0.00028   0.00143   0.00118   2.09593
   A131       2.09919  -0.00040  -0.00234   0.00234   0.00003   2.09923
   A132       2.07747   0.00020   0.00046   0.00008   0.00057   2.07804
   A133       1.93100   0.00001  -0.00017   0.00030   0.00012   1.93113
   A134       1.93582  -0.00004   0.00003  -0.00017  -0.00014   1.93569
   A135       1.94892   0.00001   0.00011  -0.00015  -0.00004   1.94888
   A136       1.88061   0.00001   0.00002  -0.00002   0.00001   1.88061
   A137       1.88159   0.00001  -0.00003   0.00012   0.00009   1.88168
   A138       1.88337   0.00001   0.00004  -0.00008  -0.00004   1.88333
   A139       1.76501  -0.00012   0.00117  -0.00604  -0.00491   1.76010
   A140       1.62019   0.00021   0.00293  -0.00543  -0.00250   1.61770
   A141       1.60559  -0.00018  -0.00018  -0.00074  -0.00099   1.60459
   A142       1.68073   0.00045   0.00057   0.00435   0.00495   1.68569
   A143       2.89797  -0.00010  -0.00404   0.01147   0.00740   2.90538
   A144       1.50222  -0.00030   0.00080  -0.00337  -0.00213   1.50009
   A145       1.52264  -0.00055  -0.00331   0.00564   0.00237   1.52501
   A146       1.54119  -0.00015  -0.00169   0.00271   0.00090   1.54209
   A147       1.63129   0.00032  -0.00151   0.00262   0.00143   1.63272
   A148       1.37727   0.00046  -0.00079   0.00563   0.00487   1.38215
   A149       1.57469   0.00006   0.00125  -0.00125  -0.00011   1.57458
   A150       1.41702  -0.00005   0.00056  -0.00110  -0.00058   1.41644
   A151       1.59204  -0.00021  -0.00095  -0.00235  -0.00339   1.58866
   A152       3.01463  -0.00069  -0.00152  -0.00112  -0.00264   3.01199
   A153       3.28766  -0.00067  -0.00215  -0.00040  -0.00254   3.28512
   A154       3.28632   0.00027   0.00040   0.00361   0.00396   3.29028
   A155       3.20071  -0.00140  -0.02550  -0.03256  -0.05788   3.14283
   A156       3.27054   0.00024  -0.00062   0.00236   0.00175   3.27230
   A157       3.21330   0.00043   0.00046   0.00074   0.00114   3.21445
    D1        1.06339   0.00016   0.00084   0.00465   0.00548   1.06887
    D2       -3.09913   0.00006   0.00059   0.00222   0.00280  -3.09633
    D3       -1.04944  -0.00005   0.00069   0.00096   0.00161  -1.04783
    D4       -1.04248   0.00006   0.00067   0.00403   0.00475  -1.03773
    D5        1.07819  -0.00004   0.00042   0.00160   0.00207   1.08026
    D6        3.12788  -0.00015   0.00052   0.00034   0.00088   3.12876
    D7       -3.13237   0.00013   0.00067   0.00461   0.00528  -3.12709
    D8       -1.01170   0.00003   0.00041   0.00218   0.00259  -1.00911
    D9        1.03798  -0.00008   0.00052   0.00092   0.00141   1.03939
   D10       -1.16786  -0.00038  -0.00881  -0.02625  -0.03511  -1.20296
   D11        0.97012  -0.00007  -0.00724  -0.02306  -0.03031   0.93982
   D12        3.02859  -0.00024  -0.00825  -0.02366  -0.03193   2.99666
   D13        2.98639  -0.00022  -0.00829  -0.02378  -0.03211   2.95428
   D14       -1.15882   0.00008  -0.00673  -0.02059  -0.02730  -1.18612
   D15        0.89965  -0.00009  -0.00773  -0.02119  -0.02893   0.87071
   D16        0.95115  -0.00013  -0.00851  -0.02247  -0.03100   0.92015
   D17        3.08913   0.00018  -0.00694  -0.01929  -0.02620   3.06293
   D18       -1.13559   0.00001  -0.00794  -0.01989  -0.02782  -1.16341
   D19       -0.52713   0.00007   0.00807  -0.01715  -0.00903  -0.53616
   D20        2.63408   0.00005   0.00127   0.00024   0.00161   2.63569
   D21       -2.69319  -0.00010   0.00688  -0.01982  -0.01297  -2.70616
   D22        0.46801  -0.00013   0.00008  -0.00244  -0.00232   0.46569
   D23        1.58902  -0.00011   0.00806  -0.02077  -0.01271   1.57631
   D24       -1.53297  -0.00014   0.00126  -0.00339  -0.00206  -1.53503
   D25       -3.05180  -0.00027  -0.00474   0.00014  -0.00458  -3.05638
   D26        0.06877  -0.00025   0.00257  -0.01850  -0.01601   0.05276
   D27        3.13779  -0.00058  -0.01352  -0.02009  -0.03383   3.10396
   D28        0.01557  -0.00061  -0.02028  -0.00291  -0.02334  -0.00777
   D29       -0.18027   0.00049   0.00737   0.02286   0.03010  -0.15017
   D30       -0.12443   0.00029   0.01099   0.00491   0.01572  -0.10871
   D31        2.07327  -0.00058   0.00945  -0.00749   0.00212   2.07540
   D32       -1.03155   0.00000  -0.00056   0.00110   0.00052  -1.03103
   D33        1.09007   0.00000  -0.00024   0.00068   0.00042   1.09049
   D34        3.11598  -0.00003  -0.00057   0.00104   0.00045   3.11643
   D35       -3.12443   0.00002  -0.00063   0.00132   0.00070  -3.12373
   D36       -1.00281   0.00002  -0.00031   0.00091   0.00060  -1.00221
   D37        1.02310  -0.00001  -0.00065   0.00126   0.00063   1.02373
   D38        1.07369   0.00001  -0.00053   0.00107   0.00055   1.07423
   D39       -3.08788   0.00001  -0.00022   0.00066   0.00045  -3.08743
   D40       -1.06197  -0.00002  -0.00055   0.00101   0.00048  -1.06149
   D41       -0.10822  -0.00002  -0.00179   0.00405   0.00227  -0.10595
   D42        3.01119  -0.00003  -0.00096   0.00382   0.00286   3.01405
   D43       -2.22867   0.00007  -0.00231   0.00506   0.00276  -2.22591
   D44        0.89073   0.00007  -0.00148   0.00483   0.00336   0.89409
   D45        2.02343  -0.00001  -0.00173   0.00395   0.00221   2.02565
   D46       -1.14035  -0.00001  -0.00090   0.00371   0.00281  -1.13754
   D47        3.11983  -0.00005  -0.00068   0.00092   0.00025   3.12007
   D48        0.00909   0.00000  -0.00024   0.00114   0.00090   0.00999
   D49       -0.00245  -0.00004  -0.00139   0.00110  -0.00028  -0.00273
   D50       -3.11319   0.00001  -0.00095   0.00133   0.00038  -3.11282
   D51       -3.11866   0.00001  -0.00038  -0.00072  -0.00111  -3.11977
   D52        0.00184   0.00002   0.00008  -0.00039  -0.00031   0.00153
   D53        0.00600   0.00000   0.00027  -0.00094  -0.00067   0.00533
   D54        3.12650   0.00001   0.00074  -0.00061   0.00013   3.12663
   D55       -0.00203   0.00007   0.00202  -0.00088   0.00115  -0.00088
   D56       -2.93377   0.00004   0.00120  -0.00234  -0.00115  -2.93492
   D57        3.11180   0.00002   0.00164  -0.00110   0.00054   3.11234
   D58        0.18007  -0.00001   0.00082  -0.00256  -0.00176   0.17831
   D59       -0.00758   0.00004   0.00099   0.00044   0.00143  -0.00615
   D60        3.10540   0.00003   0.00033   0.00078   0.00111   3.10651
   D61       -3.12798   0.00004   0.00053   0.00009   0.00062  -3.12736
   D62       -0.01500   0.00002  -0.00013   0.00043   0.00030  -0.01470
   D63        0.00587  -0.00007  -0.00183   0.00026  -0.00157   0.00430
   D64        2.92149   0.00001  -0.00054   0.00172   0.00117   2.92266
   D65       -3.10695  -0.00006  -0.00117  -0.00008  -0.00125  -3.10820
   D66       -0.19133   0.00002   0.00011   0.00138   0.00149  -0.18984
   D67       -2.00118  -0.00005  -0.00087   0.00050   0.00005  -2.00113
   D68        1.14116  -0.00002  -0.00018   0.00183   0.00123   1.14239
   D69        2.77428   0.00030  -0.00168   0.00422   0.00252   2.77681
   D70       -0.43902  -0.00013  -0.00214   0.00348   0.00138  -0.43764
   D71        1.39834  -0.00012  -0.00203  -0.00134  -0.00296   1.39539
   D72       -1.74250  -0.00009  -0.00134  -0.00002  -0.00178  -1.74428
   D73       -0.10938   0.00022  -0.00284   0.00237  -0.00049  -0.10987
   D74        2.96051  -0.00020  -0.00331   0.00163  -0.00163   2.95887
   D75       -1.05658   0.00001  -0.00046   0.00054   0.00013  -1.05645
   D76        3.09904  -0.00005  -0.00081   0.00002  -0.00077   3.09827
   D77        1.07486   0.00001  -0.00062   0.00036  -0.00021   1.07465
   D78        1.05215   0.00003  -0.00031   0.00057   0.00025   1.05240
   D79       -1.07542  -0.00004  -0.00065   0.00004  -0.00065  -1.07606
   D80       -3.09960   0.00002  -0.00047   0.00039  -0.00009  -3.09968
   D81        3.14110   0.00002  -0.00036   0.00050   0.00013   3.14123
   D82        1.01354  -0.00004  -0.00070  -0.00002  -0.00077   1.01276
   D83       -1.01064   0.00002  -0.00052   0.00032  -0.00021  -1.01085
   D84        0.08503   0.00008   0.00420  -0.00549  -0.00133   0.08370
   D85       -3.05094  -0.00012  -0.00039  -0.00927  -0.00971  -3.06065
   D86        2.21073   0.00008   0.00438  -0.00504  -0.00065   2.21008
   D87       -0.92524  -0.00012  -0.00021  -0.00882  -0.00903  -0.93428
   D88       -2.04293   0.00010   0.00411  -0.00491  -0.00081  -2.04374
   D89        1.10429  -0.00010  -0.00048  -0.00869  -0.00920   1.09509
   D90        3.13832   0.00023   0.00468  -0.00332   0.00131   3.13963
   D91       -0.01286   0.00002  -0.00142   0.00011  -0.00130  -0.01416
   D92       -0.00818   0.00040   0.00869  -0.00003   0.00863   0.00044
   D93        3.12382   0.00020   0.00258   0.00341   0.00602   3.12984
   D94       -3.13919  -0.00028  -0.00500   0.00214  -0.00281   3.14119
   D95        0.01721  -0.00004  -0.00019   0.00126   0.00109   0.01830
   D96        0.00668  -0.00043  -0.00848  -0.00072  -0.00918  -0.00250
   D97       -3.12011  -0.00019  -0.00368  -0.00160  -0.00528  -3.12539
   D98        0.00682  -0.00023  -0.00584   0.00080  -0.00501   0.00181
   D99        3.08994  -0.00025  -0.00498   0.00376  -0.00110   3.08883
   D100      -3.12610  -0.00004  -0.00032  -0.00230  -0.00264  -3.12874
   D101      -0.04298  -0.00006   0.00054   0.00066   0.00127  -0.04171
   D102      -0.00270   0.00030   0.00520   0.00126   0.00646   0.00375
   D103      -3.12172   0.00020   0.00378  -0.00045   0.00333  -3.11839
   D104       3.12407   0.00007   0.00039   0.00216   0.00255   3.12662
   D105       0.00505  -0.00004  -0.00103   0.00044  -0.00058   0.00448
   D106      -0.00245  -0.00005   0.00033  -0.00126  -0.00094  -0.00339
   D107      -3.08573  -0.00006  -0.00045  -0.00479  -0.00520  -3.09093
   D108       3.11677   0.00005   0.00176   0.00040   0.00214   3.11891
   D109       0.03349   0.00004   0.00098  -0.00314  -0.00212   0.03137
   D110       0.33525   0.00016  -0.00010  -0.00756  -0.00770   0.32755
   D111      -2.80942   0.00005   0.00048  -0.01320  -0.01284  -2.82227
   D112       1.92807  -0.00008  -0.00013  -0.00859  -0.00880   1.91926
   D113      -2.93530  -0.00008   0.00052  -0.00992  -0.00945  -2.94475
   D114      -1.34179  -0.00027  -0.00049  -0.01258  -0.01296  -1.35475
   D115      -2.87544   0.00018   0.00074  -0.00357  -0.00284  -2.87827
   D116       0.26308   0.00007   0.00132  -0.00920  -0.00798   0.25510
   D117      -1.28262  -0.00005   0.00071  -0.00460  -0.00394  -1.28656
   D118       0.13720  -0.00006   0.00136  -0.00592  -0.00459   0.13261
   D119       1.73071  -0.00024   0.00035  -0.00858  -0.00810   1.72261
   D120       0.10953   0.00036   0.00399   0.00310   0.00688   0.11641
   D121      -2.15873   0.00059  -0.00171   0.00853   0.00651  -2.15222
   D122      -0.02199  -0.00019   0.00338  -0.00753  -0.00409  -0.02608
   D123       3.12263  -0.00009   0.00279  -0.00199   0.00097   3.12359
   D124      -1.63068  -0.00004   0.00378  -0.00658  -0.00301  -1.63369
   D125      -3.03243   0.00003   0.00279  -0.00543  -0.00259  -3.03501
   D126       1.65908   0.00026   0.00403  -0.00328   0.00084   1.65992
   D127      -2.13872   0.00005  -0.00063  -0.00261  -0.00324  -2.14196
   D128       1.00589   0.00015  -0.00122   0.00292   0.00182   1.00772
   D129       2.53577   0.00019  -0.00023  -0.00167  -0.00215   2.53362
   D130       1.13403   0.00027  -0.00122  -0.00052  -0.00173   1.13229
   D131      -0.45766   0.00050   0.00002   0.00163   0.00170  -0.45596
   D132       0.87986  -0.00032  -0.00213  -0.00065  -0.00282   0.87704
   D133      -2.28342  -0.00018   0.00406  -0.00671  -0.00269  -2.28611
   D134       0.09227   0.00009   0.00011  -0.00130  -0.00123   0.09105
   D135      -3.10295   0.00023   0.00036   0.00241   0.00274  -3.10021
   D136      -3.02850  -0.00004  -0.00585   0.00451  -0.00135  -3.02985
   D137       0.05946   0.00010  -0.00560   0.00822   0.00262   0.06208
   D138      -1.12004  -0.00009  -0.00360   0.00255  -0.00106  -1.12110
   D139       0.92267  -0.00009  -0.00365   0.00262  -0.00104   0.92163
   D140       3.05124  -0.00005  -0.00325   0.00236  -0.00090   3.05034
   D141       2.00092   0.00005   0.00226  -0.00319  -0.00093   1.99999
   D142      -2.23955   0.00005   0.00221  -0.00313  -0.00091  -2.24047
   D143      -0.11099   0.00008   0.00261  -0.00339  -0.00077  -0.11175
   D144       3.12261  -0.00030  -0.00043   0.00156   0.00110   3.12371
   D145       1.35945  -0.00019  -0.00162   0.00764   0.00601   1.36546
   D146      -1.53815  -0.00009   0.00241  -0.00383  -0.00141  -1.53956
   D147      -0.17316   0.00032   0.00189   0.00134   0.00324  -0.16992
   D148      -1.60595   0.00008   0.00006  -0.00198  -0.00190  -1.60785
   D149       0.41365   0.00018   0.00061  -0.00133  -0.00072   0.41293
   D150       2.49305   0.00023   0.00055  -0.00081  -0.00025   2.49280
   D151       1.58928  -0.00007  -0.00015  -0.00573  -0.00588   1.58340
   D152      -2.67431   0.00004   0.00040  -0.00508  -0.00470  -2.67901
   D153      -0.59490   0.00009   0.00034  -0.00456  -0.00423  -0.59913
   D154       0.68671   0.00016  -0.00061   0.00728   0.00664   0.69335
   D155      -2.52723   0.00068   0.00968   0.01137   0.02102  -2.50622
   D156      -1.38097  -0.00013  -0.00175   0.00665   0.00488  -1.37608
   D157       1.68828   0.00039   0.00853   0.01073   0.01927   1.70754
   D158       2.85086  -0.00008  -0.00116   0.00641   0.00523   2.85610
   D159      -0.36308   0.00044   0.00913   0.01050   0.01962  -0.34347
   D160       0.90781  -0.00047  -0.00046  -0.00374  -0.00423   0.90358
   D161      -2.15575  -0.00094  -0.01156  -0.00798  -0.01961  -2.17536
   D162       0.01035  -0.00036  -0.00591  -0.00243  -0.00831   0.00203
   D163      -2.93988  -0.00068  -0.01074  -0.00752  -0.01823  -2.95811
   D164       3.07791   0.00008   0.00454   0.00187   0.00638   3.08430
   D165       0.12769  -0.00023  -0.00030  -0.00322  -0.00354   0.12415
   D166      -2.66220   0.00034  -0.00400   0.00884   0.00456  -2.65764
   D167       0.51026   0.00038  -0.00407   0.00658   0.00281   0.51307
   D168      -1.15339   0.00012  -0.00255   0.00461   0.00206  -1.15133
   D169       2.08086   0.00049  -0.00252   0.00588   0.00345   2.08431
   D170      -2.91652   0.00027  -0.00089   0.01477   0.01388  -2.90263
   D171      -0.84355   0.00014  -0.00120   0.01443   0.01322  -0.83032
   D172       1.27332   0.00043  -0.00226   0.01780   0.01554   1.28887
   D173       0.41502  -0.00006  -0.00568   0.00968   0.00400   0.41902
   D174       2.48799  -0.00019  -0.00600   0.00934   0.00334   2.49133
   D175      -1.67832   0.00010  -0.00705   0.01271   0.00566  -1.67266
   D176       1.07999   0.00007   0.00175  -0.00232  -0.00057   1.07943
   D177       3.12592  -0.00007   0.00099  -0.00230  -0.00130   3.12462
   D178      -1.03289  -0.00011   0.00005  -0.00198  -0.00194  -1.03483
   D179      -0.91956   0.00011   0.00181  -0.00219  -0.00039  -0.91995
   D180       1.12637  -0.00003   0.00105  -0.00217  -0.00112   1.12524
   D181      -3.03244  -0.00008   0.00010  -0.00185  -0.00176  -3.03420
   D182      -3.03025   0.00013   0.00190  -0.00193  -0.00003  -3.03028
   D183      -0.98432  -0.00001   0.00114  -0.00191  -0.00077  -0.98509
   D184       1.14005  -0.00005   0.00019  -0.00159  -0.00140   1.13865
   D185      -3.06024   0.00002   0.00042  -0.00131  -0.00089  -3.06113
   D186      -0.97426   0.00001   0.00035  -0.00125  -0.00089  -0.97515
   D187       1.12711   0.00000   0.00049  -0.00156  -0.00107   1.12604
   D188      -1.05203   0.00001  -0.00015  -0.00072  -0.00087  -1.05290
   D189       1.03395   0.00001  -0.00022  -0.00066  -0.00087   1.03308
   D190       3.13532   0.00000  -0.00008  -0.00097  -0.00105   3.13427
   D191       1.04349  -0.00002   0.00021  -0.00157  -0.00136   1.04213
   D192       3.12948  -0.00003   0.00014  -0.00151  -0.00136   3.12811
   D193      -1.05234  -0.00004   0.00028  -0.00182  -0.00154  -1.05388
   D194      -2.60309  -0.00005  -0.00539   0.00723   0.00183  -2.60126
   D195       0.56178   0.00008   0.00316   0.00416   0.00733   0.56911
   D196       1.52997  -0.00002  -0.00634   0.00771   0.00136   1.53133
   D197      -1.58835   0.00011   0.00222   0.00464   0.00687  -1.58148
   D198      -0.44586  -0.00009  -0.00598   0.00713   0.00115  -0.44471
   D199       2.71901   0.00004   0.00258   0.00407   0.00666   2.72566
   D200      -3.08896   0.00052   0.00294  -0.00172   0.00122  -3.08773
   D201       0.02872   0.00040  -0.00576   0.00136  -0.00440   0.02432
   D202       3.13851   0.00054   0.01454  -0.00530   0.00922  -3.13546
   D203      -1.38171   0.00040   0.01543  -0.01112   0.00433  -1.37738
   D204       1.51758   0.00031   0.01141   0.00026   0.01169   1.52928
   D205       0.14027  -0.00015   0.01218  -0.00535   0.00682   0.14709
   D206      -0.00253  -0.00006   0.00012  -0.00576  -0.00562  -0.00815
   D207       2.97330   0.00043  -0.01379   0.02115   0.00737   2.98067
   D208      -3.12022   0.00006   0.00884  -0.00885  -0.00003  -3.12025
   D209      -0.14440   0.00055  -0.00507   0.01806   0.01297  -0.13143
         Item               Value     Threshold  Converged?
 Maximum Force            0.002284     0.000450     NO 
 RMS     Force            0.000309     0.000300     NO 
 Maximum Displacement     0.235765     0.001800     NO 
 RMS     Displacement     0.060409     0.001200     NO 
 Predicted change in Energy=-2.885668D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.602475    1.238231    1.115533
      2          6           0       -6.096127    0.259621    0.029088
      3          6           0       -5.185891   -0.976337   -0.127374
      4          6           0       -3.818668   -0.650988   -0.719838
      5          8           0       -3.625455    0.290909   -1.536463
      6          8           0       -2.822325   -1.479052   -0.329117
      7          6           0       -2.541060    4.933296   -1.472388
      8          6           0       -1.261836    4.953217   -2.335841
      9          6           0       -0.387447    3.748576   -2.109070
     10          6           0       -0.459020    2.697840   -1.208050
     11          7           0        0.750546    3.476368   -2.889692
     12          6           0        1.315431    2.299349   -2.456726
     13          7           0        0.602970    1.808823   -1.435557
     14          6           0        4.553065    3.412346    2.496991
     15          6           0        4.879461    1.911863    2.643381
     16          6           0        3.920000    1.025527    1.894685
     17          6           0        2.863048    1.295460    1.039503
     18          7           0        3.973888   -0.377342    1.967986
     19          6           0        2.978799   -0.904636    1.183731
     20          7           0        2.294276    0.091802    0.608897
     21          1           0       -4.606134    1.624584    0.864595
     22          1           0       -5.550293    0.746378    2.098302
     23          1           0       -6.280210    2.096296    1.209544
     24          1           0       -7.112287   -0.079597    0.274604
     25          1           0       -6.149824    0.781810   -0.934059
     26          1           0       -5.037398   -1.487639    0.831993
     27          1           0       -5.660756   -1.704941   -0.802731
     28          1           0       -3.143408    4.041394   -1.680761
     29          1           0       -3.152881    5.817306   -1.683892
     30          1           0       -2.297299    4.941325   -0.402683
     31          1           0       -1.545404    5.000814   -3.398173
     32          1           0       -0.692803    5.871262   -2.122950
     33          1           0       -1.192300    2.500084   -0.444460
     34          1           0        1.085159    4.045896   -3.656589
     35          1           0        2.182412    1.832307   -2.894805
     36          1           0        4.597304    3.728387    1.447463
     37          1           0        3.552356    3.640280    2.883486
     38          1           0        5.276825    4.013320    3.058155
     39          1           0        4.869149    1.642225    3.710244
     40          1           0        5.904282    1.728884    2.286077
     41          1           0        2.472164    2.245235    0.717627
     42          1           0        4.630122   -0.911165    2.523920
     43          1           0        2.764263   -1.954145    1.060826
     44          8           0       -0.836875   -0.731238   -1.516692
     45          1           0       -1.249193   -0.052691   -2.093101
     46          1           0       -1.846763   -1.184021   -0.852685
     47          6           0        2.785560   -1.928245   -2.390466
     48          8           0        2.165638   -0.849084   -2.148442
     49          7           0        2.147690   -3.136605   -2.428781
     50          6           0        0.696064   -3.265669   -2.305757
     51          6           0        0.202621   -3.484051   -0.869333
     52          8           0        0.728369   -2.860430    0.112193
     53          7           0       -0.856251   -4.316451   -0.739259
     54          1           0        0.227753   -2.317488   -2.607333
     55          1           0        0.350867   -4.067026   -2.968927
     56          1           0        2.697727   -3.971786   -2.590761
     57          1           0       -1.243907   -4.732823   -1.578595
     58          6           0       -1.616730   -4.483238    0.513287
     59          1           0       -2.247788   -5.372126    0.426112
     60          1           0       -0.924035   -4.625675    1.349140
     61          1           0       -2.245227   -3.601684    0.683750
     62          6           0        4.275584   -1.928805   -2.679469
     63          1           0        4.459348   -1.378356   -3.609556
     64          1           0        4.798954   -1.398541   -1.877210
     65          1           0        4.695751   -2.934740   -2.780547
     66          6           0       -1.787931   -0.097134    4.625216
     67          1           0       -1.986912   -1.176645    4.720438
     68          1           0       -2.600795    0.396075    5.174520
     69          6           0       -1.883487    0.350256    3.148226
     70          1           0       -2.900073    0.175701    2.764921
     71          1           0       -1.701029    1.427477    3.067872
     72          8           0       -0.525398    0.329904    1.146065
     73          6           0       -0.937389   -0.324165    2.160940
     74          7           0       -0.582038   -1.615916    2.366526
     75          1           0       -0.937084   -2.117623    3.169096
     76          1           0       -0.063670   -2.131322    1.645368
     77          6           0       -0.440095    0.254834    5.291582
     78          1           0       -0.271289    1.339469    5.274249
     79          1           0       -0.425050   -0.069240    6.339334
     80          1           0        0.403654   -0.224719    4.777668
     81         29           0        0.703368   -0.113387   -0.557166
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0938988      0.0767169      0.0700553
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5076.9224808841 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33494 LenP2D=  120981.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.47D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999965   -0.005080    0.003449   -0.005601 Ang=  -0.95 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48756674     A.U. after   20 cycles
            NFock= 20  Conv=0.24D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33494 LenP2D=  120981.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000177321   -0.000015676    0.000201004
      3        6          -0.000241240   -0.000148852    0.000478999
      4        6           0.000139336    0.000377749   -0.001160129
      5        8           0.000377809   -0.000216616    0.000493043
      6        8          -0.001302681    0.000513880   -0.001346766
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000014362    0.000009479    0.000077627
      9        6          -0.000289522   -0.000166911   -0.000354861
     10        6          -0.000014746    0.000310337    0.000332267
     11        7          -0.000006085    0.000032843    0.000212445
     12        6           0.000136890   -0.000067817    0.000006394
     13        7          -0.000520303    0.000849332    0.000284896
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000038815   -0.000061992   -0.000043052
     16        6          -0.000341992    0.000236508    0.000106325
     17        6           0.000428225    0.000104794   -0.000287573
     18        7          -0.000202760    0.000019815    0.000316343
     19        6           0.000648205   -0.000106399   -0.000534019
     20        7          -0.001056880    0.000458512    0.000547614
     21        1          -0.000144362   -0.000093542    0.000071291
     22        1          -0.000018936   -0.000015907   -0.000053973
     23        1           0.000000317    0.000014175   -0.000062163
     24        1           0.000059287   -0.000021693    0.000006782
     25        1          -0.000060498    0.000110780   -0.000022956
     26        1           0.000068869   -0.000021900   -0.000025293
     27        1          -0.000101759   -0.000125866   -0.000103296
     28        1           0.000033529   -0.000004747   -0.000036417
     29        1           0.000036127    0.000024945    0.000021033
     30        1          -0.000013802   -0.000027589   -0.000007905
     31        1           0.000063256   -0.000018132    0.000032545
     32        1           0.000016016    0.000006209   -0.000065211
     33        1          -0.000050130   -0.000017614   -0.000078615
     34        1          -0.000001863    0.000008950   -0.000004834
     35        1           0.000019320    0.000031172    0.000027788
     36        1          -0.000031425    0.000008747   -0.000000974
     37        1          -0.000025555    0.000010119    0.000011665
     38        1          -0.000018907   -0.000003863    0.000019407
     39        1          -0.000012668   -0.000055145    0.000019367
     40        1           0.000000074    0.000006287    0.000044193
     41        1          -0.000054678    0.000005946   -0.000000706
     42        1          -0.000032425   -0.000035269    0.000012485
     43        1          -0.000095301   -0.000084854    0.000022619
     44        8          -0.002647879    0.001104181   -0.001432558
     45        1          -0.000386557   -0.000492389    0.000006909
     46        1           0.003030130    0.000124464    0.003612244
     47        6           0.000203153    0.000151116   -0.000250891
     48        8          -0.000795750   -0.000217394    0.000435969
     49        7           0.000173540   -0.000092367   -0.000034972
     50        6           0.000049282   -0.000464151    0.000177851
     51        6          -0.000779767    0.000919517   -0.000019129
     52        8           0.000091950   -0.000825414   -0.000391565
     53        7           0.000062698   -0.000018372    0.000378120
     54        1          -0.000078902   -0.000046455   -0.000221185
     55        1           0.000071903   -0.000055695    0.000060578
     56        1           0.000050341    0.000001993    0.000094308
     57        1           0.000130053   -0.000059456   -0.000040473
     58        6           0.000200897   -0.000027960   -0.000355373
     59        1          -0.000014836    0.000114413    0.000064790
     60        1           0.000148787   -0.000270701   -0.000110661
     61        1          -0.000039002   -0.000223203    0.000366683
     62        6           0.000033056   -0.000120466    0.000036775
     63        1           0.000019637    0.000019002    0.000011899
     64        1          -0.000035942   -0.000016096   -0.000018556
     65        1          -0.000016347    0.000014598   -0.000016167
     66        6          -0.000113083    0.000009215   -0.000003486
     67        1           0.000004363   -0.000046628   -0.000005177
     68        1          -0.000007784   -0.000034662    0.000007717
     69        6           0.000082423    0.000174981   -0.000213085
     70        1          -0.000010036   -0.000046723    0.000064844
     71        1           0.000029702   -0.000044463    0.000025790
     72        8          -0.000739269    0.000550328   -0.000054783
     73        6          -0.000313820    0.000455281   -0.000149001
     74        7           0.000203929   -0.000305702    0.000660509
     75        1           0.000026539   -0.000078461   -0.000117936
     76        1           0.000239874   -0.000143910   -0.000192360
     77        6           0.000024649    0.000011293    0.000017412
     78        1           0.000003119   -0.000004572   -0.000008049
     79        1           0.000011186    0.000004149    0.000013487
     80        1           0.000016478   -0.000008561    0.000010183
     81       29           0.003317836   -0.001880511   -0.001504719
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003612244 RMS     0.000524575

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002462199 RMS     0.000268905
 Search for a local minimum.
 Step number   9 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    2    5    4    6
                                                      7    8    9
 DE= -1.11D-04 DEPred=-2.89D-04 R= 3.83D-01
 Trust test= 3.83D-01 RLast= 1.47D-01 DXMaxT set to 3.57D-01
 ITU=  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00277   0.00445   0.00478   0.00538   0.00547
     Eigenvalues ---    0.00638   0.00689   0.00707   0.00715   0.00888
     Eigenvalues ---    0.00969   0.01104   0.01129   0.01240   0.01296
     Eigenvalues ---    0.01371   0.01377   0.01432   0.01509   0.01579
     Eigenvalues ---    0.01608   0.01625   0.01698   0.01802   0.01816
     Eigenvalues ---    0.01830   0.01892   0.01944   0.01995   0.02123
     Eigenvalues ---    0.02155   0.02186   0.02280   0.02283   0.02306
     Eigenvalues ---    0.02316   0.02394   0.02498   0.02860   0.02970
     Eigenvalues ---    0.03158   0.03226   0.03269   0.03377   0.03557
     Eigenvalues ---    0.03597   0.03680   0.03986   0.04170   0.04432
     Eigenvalues ---    0.04681   0.04703   0.04805   0.05112   0.05192
     Eigenvalues ---    0.05304   0.05363   0.05381   0.05406   0.05407
     Eigenvalues ---    0.05424   0.05450   0.05472   0.05474   0.05523
     Eigenvalues ---    0.05531   0.06232   0.06496   0.06904   0.07126
     Eigenvalues ---    0.07434   0.07486   0.07601   0.07654   0.08298
     Eigenvalues ---    0.08476   0.08604   0.09052   0.09386   0.09426
     Eigenvalues ---    0.09514   0.09557   0.09947   0.10062   0.10166
     Eigenvalues ---    0.10190   0.10772   0.10948   0.12167   0.12335
     Eigenvalues ---    0.12402   0.12767   0.12866   0.12898   0.13245
     Eigenvalues ---    0.13314   0.13671   0.14476   0.14895   0.15845
     Eigenvalues ---    0.15972   0.15989   0.15990   0.15992   0.15995
     Eigenvalues ---    0.15996   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16023   0.16037
     Eigenvalues ---    0.16068   0.16212   0.16992   0.18816   0.19743
     Eigenvalues ---    0.20510   0.21284   0.21880   0.21947   0.21961
     Eigenvalues ---    0.22051   0.22270   0.22310   0.22418   0.22738
     Eigenvalues ---    0.22946   0.22985   0.23476   0.23720   0.24239
     Eigenvalues ---    0.24649   0.24888   0.24948   0.24997   0.25002
     Eigenvalues ---    0.25131   0.26571   0.27861   0.27978   0.28125
     Eigenvalues ---    0.28155   0.28181   0.28236   0.28331   0.28790
     Eigenvalues ---    0.29541   0.30063   0.30720   0.31674   0.31704
     Eigenvalues ---    0.33505   0.33558   0.33608   0.33620   0.33631
     Eigenvalues ---    0.33632   0.33636   0.33660   0.33726   0.33751
     Eigenvalues ---    0.33899   0.33904   0.33922   0.33938   0.33952
     Eigenvalues ---    0.33955   0.34008   0.34018   0.34029   0.34040
     Eigenvalues ---    0.34055   0.34068   0.34097   0.34107   0.34152
     Eigenvalues ---    0.34166   0.34171   0.34181   0.34269   0.34275
     Eigenvalues ---    0.34283   0.34399   0.35029   0.35190   0.36272
     Eigenvalues ---    0.36310   0.36368   0.36395   0.39306   0.39537
     Eigenvalues ---    0.40164   0.42411   0.42624   0.45292   0.45425
     Eigenvalues ---    0.45435   0.45546   0.45608   0.45618   0.45864
     Eigenvalues ---    0.46167   0.49192   0.49360   0.49467   0.49635
     Eigenvalues ---    0.53698   0.54315   0.55011   0.55049   0.55465
     Eigenvalues ---    0.72245   0.74107   0.75258   0.755571000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6
 RFO step:  Lambda=-7.66048365D-05.
 DidBck=T Rises=F RFO-DIIS coefs:    0.60437    0.32812    0.37082   -0.30332
 Iteration  1 RMS(Cart)=  0.02306659 RMS(Int)=  0.00005316
 Iteration  2 RMS(Cart)=  0.00013262 RMS(Int)=  0.00002253
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00002253
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00007   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296  -0.00007   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00013   0.00000   0.00000   0.00000   1.76856
    X7        4.76000  -0.00008   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00001   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902  -0.00006   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537  -0.00013   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00002   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00000   0.00000   0.00000   0.00000   4.71564
    R1        2.91639  -0.00003   0.00004  -0.00010  -0.00007   2.91632
    R2        2.07434   0.00015   0.00004   0.00014   0.00019   2.07453
    R3        2.07911  -0.00005  -0.00007   0.00001  -0.00006   2.07905
    R4        2.07392  -0.00001   0.00002  -0.00006  -0.00005   2.07387
    R5        2.91570  -0.00007  -0.00050   0.00079   0.00030   2.91600
    R6        2.07692   0.00005   0.00004   0.00001   0.00005   2.07697
    R7        2.07286  -0.00003  -0.00001  -0.00004  -0.00005   2.07281
    R8        2.88217  -0.00022  -0.00027   0.00001  -0.00025   2.88191
    R9        2.07342  -0.00004   0.00008  -0.00016  -0.00009   2.07333
   R10        2.08082  -0.00006   0.00010  -0.00031  -0.00021   2.08061
   R11        2.38389  -0.00011   0.00013  -0.00055  -0.00041   2.38347
   R12        2.55711   0.00017  -0.00047   0.00116   0.00070   2.55781
   R13        4.65752   0.00022  -0.00462   0.00914   0.00453   4.66205
   R14        2.16527  -0.00182   0.00315  -0.00979  -0.00663   2.15864
   R15        2.91677   0.00013   0.00007   0.00013   0.00021   2.91698
   R16        2.07158   0.00002   0.00000   0.00005   0.00004   2.07163
   R17        2.07055   0.00000   0.00000  -0.00001  -0.00002   2.07053
   R18        2.07332   0.00000   0.00001  -0.00001   0.00000   2.07332
   R19        2.84537   0.00013  -0.00002   0.00016   0.00014   2.84551
   R20        2.07975  -0.00002   0.00006  -0.00011  -0.00005   2.07970
   R21        2.08035  -0.00003   0.00004  -0.00012  -0.00008   2.08028
   R22        2.61917   0.00015  -0.00007   0.00025   0.00018   2.61935
   R23        2.65807  -0.00007  -0.00003  -0.00004  -0.00007   2.65800
   R24        2.65231  -0.00020   0.00019  -0.00053  -0.00034   2.65197
   R25        2.03519  -0.00009   0.00009  -0.00026  -0.00018   2.03501
   R26        2.59927   0.00002   0.00018  -0.00023  -0.00005   2.59922
   R27        1.91270   0.00000  -0.00001   0.00002   0.00001   1.91271
   R28        2.52899  -0.00011   0.00002  -0.00011  -0.00010   2.52889
   R29        2.03679  -0.00001  -0.00001   0.00000  -0.00002   2.03677
   R30        3.99825  -0.00111   0.00176  -0.00616  -0.00440   3.99385
   R31        2.91497   0.00001  -0.00013   0.00021   0.00009   2.91505
   R32        2.07298   0.00000   0.00003  -0.00003   0.00000   2.07298
   R33        2.07246  -0.00002   0.00003  -0.00010  -0.00006   2.07240
   R34        2.07001   0.00002  -0.00004   0.00012   0.00007   2.07007
   R35        2.84509   0.00004  -0.00022   0.00038   0.00017   2.84526
   R36        2.07956   0.00001   0.00000   0.00003   0.00002   2.07959
   R37        2.07991  -0.00001   0.00008  -0.00016  -0.00007   2.07983
   R38        2.61940   0.00029   0.00011   0.00032   0.00045   2.61985
   R39        2.65661  -0.00002  -0.00059   0.00063   0.00004   2.65664
   R40        2.64407  -0.00028  -0.00018  -0.00027  -0.00043   2.64364
   R41        2.03395  -0.00002  -0.00011   0.00009  -0.00002   2.03394
   R42        2.59333   0.00038   0.00029   0.00020   0.00048   2.59381
   R43        1.91290   0.00001   0.00002   0.00001   0.00003   1.91292
   R44        2.52962  -0.00037  -0.00009  -0.00015  -0.00024   2.52938
   R45        2.03758  -0.00010  -0.00019   0.00014  -0.00005   2.03753
   R46        3.74757   0.00058  -0.00707   0.01511   0.00805   3.75562
   R47        1.85413   0.00019  -0.00006   0.00019   0.00013   1.85425
   R48        2.43899   0.00246  -0.00455   0.01606   0.01151   2.45050
   R49        3.62255  -0.00078  -0.00112   0.00192   0.00082   3.62337
   R50        2.39591  -0.00007  -0.00012   0.00005  -0.00007   2.39584
   R51        2.58311   0.00011   0.00025  -0.00022   0.00004   2.58315
   R52        2.86821   0.00000   0.00020  -0.00025  -0.00005   2.86816
   R53        4.31406   0.00006  -0.00341   0.00926   0.00585   4.31991
   R54        2.76379  -0.00006   0.00072  -0.00073   0.00000   2.76379
   R55        1.91442  -0.00004   0.00000  -0.00008  -0.00007   1.91435
   R56        2.89966   0.00006   0.00033  -0.00034   0.00000   2.89966
   R57        2.07811   0.00007  -0.00008   0.00032   0.00024   2.07835
   R58        2.07106  -0.00006   0.00002  -0.00013  -0.00011   2.07095
   R59        2.41168  -0.00041  -0.00078   0.00101   0.00022   2.41190
   R60        2.55708   0.00011  -0.00002   0.00021   0.00018   2.55727
   R61        5.34325  -0.00109   0.00065  -0.01604  -0.01540   5.32785
   R62        1.91612   0.00006   0.00000   0.00008   0.00008   1.91619
   R63        2.78696   0.00009   0.00004   0.00005   0.00008   2.78704
   R64        2.06660   0.00008  -0.00002   0.00021   0.00019   2.06679
   R65        2.06903  -0.00021   0.00004  -0.00038  -0.00035   2.06868
   R66        2.07113   0.00021   0.00022  -0.00009   0.00013   2.07126
   R67        2.07166  -0.00002  -0.00001  -0.00006  -0.00006   2.07160
   R68        2.06898   0.00001  -0.00001   0.00006   0.00005   2.06903
   R69        2.06894   0.00002   0.00002   0.00000   0.00002   2.06896
   R70        2.08214  -0.00005   0.00003  -0.00013  -0.00010   2.08203
   R71        2.07503   0.00001   0.00004  -0.00004   0.00000   2.07503
   R72        2.92193   0.00001   0.00019  -0.00007   0.00012   2.92205
   R73        2.91813  -0.00003  -0.00004  -0.00003  -0.00006   2.91807
   R74        2.07942  -0.00004  -0.00006   0.00006   0.00000   2.07942
   R75        2.07022   0.00004  -0.00006   0.00004  -0.00002   2.07021
   R76        2.88125  -0.00004   0.00021   0.00011   0.00032   2.88157
   R77        2.41080   0.00013   0.00019  -0.00055  -0.00036   2.41044
   R78        4.05626  -0.00038  -0.00015  -0.00049  -0.00064   4.05562
   R79        2.56137  -0.00057  -0.00045   0.00010  -0.00035   2.56102
   R80        1.91029  -0.00012  -0.00006  -0.00010  -0.00015   1.91014
   R81        1.94046  -0.00007  -0.00054   0.00055   0.00001   1.94047
   R82        2.07460   0.00000   0.00000   0.00000   0.00000   2.07460
   R83        2.07271   0.00001   0.00000   0.00002   0.00002   2.07273
   R84        2.07525  -0.00002   0.00001  -0.00005  -0.00004   2.07521
    A1        1.93113   0.00017  -0.00011   0.00083   0.00072   1.93185
    A2        1.93963  -0.00002   0.00002  -0.00015  -0.00013   1.93950
    A3        1.93751  -0.00010   0.00030  -0.00094  -0.00063   1.93688
    A4        1.89494  -0.00007  -0.00019   0.00025   0.00005   1.89499
    A5        1.88065  -0.00003  -0.00004  -0.00005  -0.00010   1.88055
    A6        1.87790   0.00005   0.00002   0.00007   0.00009   1.87799
    A7        1.97212  -0.00010  -0.00111   0.00158   0.00049   1.97261
    A8        1.91155   0.00007   0.00100  -0.00071   0.00027   1.91182
    A9        1.90914   0.00003  -0.00051   0.00031  -0.00021   1.90893
   A10        1.89743   0.00009   0.00086  -0.00050   0.00036   1.89779
   A11        1.89778  -0.00009  -0.00037  -0.00049  -0.00087   1.89691
   A12        1.87320  -0.00001   0.00020  -0.00028  -0.00008   1.87312
   A13        1.97943  -0.00041  -0.00079  -0.00006  -0.00082   1.97862
   A14        1.94386   0.00010  -0.00030   0.00084   0.00054   1.94439
   A15        1.91541   0.00010   0.00124  -0.00203  -0.00080   1.91460
   A16        1.89414   0.00015  -0.00070   0.00175   0.00104   1.89519
   A17        1.86449   0.00009   0.00068  -0.00128  -0.00062   1.86387
   A18        1.86116  -0.00001  -0.00005   0.00076   0.00071   1.86187
   A19        2.15081  -0.00023  -0.00018   0.00004  -0.00018   2.15064
   A20        2.00132  -0.00011   0.00041  -0.00049  -0.00013   2.00119
   A21        2.13064   0.00035  -0.00009   0.00076   0.00064   2.13128
   A22        1.76173   0.00002  -0.00010  -0.00097  -0.00104   1.76069
   A23        1.91494  -0.00029  -0.00126   0.00289   0.00166   1.91660
   A24        1.93859   0.00000   0.00016  -0.00027  -0.00011   1.93848
   A25        1.92238   0.00006  -0.00023   0.00050   0.00028   1.92266
   A26        1.94034  -0.00003   0.00009  -0.00019  -0.00010   1.94024
   A27        1.88905  -0.00004   0.00013  -0.00035  -0.00022   1.88884
   A28        1.88952   0.00003  -0.00016   0.00038   0.00022   1.88974
   A29        1.88216  -0.00002   0.00001  -0.00007  -0.00006   1.88210
   A30        1.96786  -0.00001   0.00051  -0.00107  -0.00055   1.96731
   A31        1.90392  -0.00005   0.00017  -0.00053  -0.00036   1.90356
   A32        1.90813   0.00002  -0.00014   0.00045   0.00031   1.90844
   A33        1.90668   0.00004  -0.00026   0.00059   0.00033   1.90701
   A34        1.91547   0.00001  -0.00028   0.00064   0.00036   1.91583
   A35        1.85853  -0.00001  -0.00003  -0.00004  -0.00006   1.85847
   A36        2.31101  -0.00027   0.00065  -0.00185  -0.00120   2.30981
   A37        2.14251   0.00034  -0.00052   0.00177   0.00125   2.14375
   A38        1.82952  -0.00007  -0.00012   0.00007  -0.00006   1.82947
   A39        1.91319   0.00002   0.00024  -0.00027  -0.00003   1.91316
   A40        2.25917  -0.00002   0.00005  -0.00031  -0.00026   2.25891
   A41        2.11040   0.00000  -0.00029   0.00050   0.00021   2.11062
   A42        1.89987   0.00001   0.00004  -0.00005  -0.00001   1.89986
   A43        2.18838   0.00000  -0.00012   0.00021   0.00009   2.18847
   A44        2.19473  -0.00001   0.00008  -0.00018  -0.00010   2.19463
   A45        1.91262   0.00000   0.00008  -0.00009  -0.00002   1.91260
   A46        2.18121   0.00004  -0.00004   0.00018   0.00014   2.18135
   A47        2.18896  -0.00004  -0.00004  -0.00010  -0.00014   2.18882
   A48        1.86956   0.00005  -0.00024   0.00035   0.00010   1.86966
   A49        2.14607  -0.00041   0.00013  -0.00119  -0.00107   2.14501
   A50        2.24532   0.00037  -0.00006   0.00117   0.00111   2.24643
   A51        1.94176  -0.00002   0.00004  -0.00005  -0.00001   1.94175
   A52        1.94100   0.00000   0.00017  -0.00021  -0.00004   1.94095
   A53        1.92330  -0.00002  -0.00015   0.00006  -0.00008   1.92323
   A54        1.89030   0.00003  -0.00012   0.00039   0.00026   1.89056
   A55        1.88118   0.00001   0.00005  -0.00013  -0.00007   1.88111
   A56        1.88423   0.00000   0.00001  -0.00006  -0.00005   1.88418
   A57        1.97210  -0.00006  -0.00020  -0.00003  -0.00019   1.97191
   A58        1.90537  -0.00004  -0.00003  -0.00035  -0.00039   1.90498
   A59        1.90491   0.00004   0.00029  -0.00007   0.00020   1.90511
   A60        1.90910   0.00005  -0.00015   0.00049   0.00033   1.90943
   A61        1.91142   0.00003   0.00001   0.00022   0.00021   1.91163
   A62        1.85742  -0.00002   0.00010  -0.00027  -0.00016   1.85725
   A63        2.31597  -0.00019   0.00063  -0.00140  -0.00074   2.31523
   A64        2.13781   0.00022  -0.00040   0.00116   0.00073   2.13854
   A65        1.82940  -0.00003  -0.00023   0.00024   0.00000   1.82940
   A66        1.90955  -0.00001   0.00080  -0.00060   0.00019   1.90974
   A67        2.25656  -0.00003  -0.00004  -0.00029  -0.00033   2.25623
   A68        2.11700   0.00004  -0.00076   0.00085   0.00008   2.11709
   A69        1.90269  -0.00016  -0.00032  -0.00017  -0.00049   1.90220
   A70        2.18920   0.00003   0.00004  -0.00012  -0.00008   2.18912
   A71        2.19113   0.00012   0.00029   0.00021   0.00050   2.19163
   A72        1.90730   0.00005   0.00079  -0.00036   0.00044   1.90774
   A73        2.19372  -0.00009   0.00002  -0.00060  -0.00059   2.19313
   A74        2.18200   0.00004  -0.00083   0.00099   0.00015   2.18215
   A75        1.87583   0.00015  -0.00105   0.00087  -0.00019   1.87565
   A76        2.20940   0.00002  -0.00090   0.00288   0.00202   2.21142
   A77        2.19655  -0.00017   0.00190  -0.00371  -0.00186   2.19469
   A78        1.78855   0.00030   0.00013   0.00090   0.00098   1.78954
   A79        1.99194  -0.00048   0.00087  -0.00474  -0.00384   1.98810
   A80        2.07630  -0.00011   0.00086  -0.00163  -0.00074   2.07556
   A81        1.94862  -0.00025   0.00017   0.00004   0.00024   1.94886
   A82        2.12894  -0.00029  -0.00044  -0.00010  -0.00055   2.12839
   A83        2.11375   0.00000   0.00040  -0.00039   0.00001   2.11376
   A84        2.04030   0.00029   0.00007   0.00053   0.00060   2.04090
   A85        2.37539  -0.00013  -0.00005  -0.00084  -0.00094   2.37445
   A86        2.13983  -0.00017   0.00042  -0.00018   0.00022   2.14005
   A87        2.07133   0.00012  -0.00046   0.00062   0.00015   2.07148
   A88        2.07098   0.00005   0.00000  -0.00006  -0.00007   2.07091
   A89        1.99378  -0.00005  -0.00013  -0.00061  -0.00074   1.99304
   A90        1.90025  -0.00023  -0.00016   0.00056   0.00039   1.90064
   A91        1.90313   0.00020   0.00019   0.00008   0.00028   1.90341
   A92        1.81572   0.00030  -0.00016   0.00109   0.00093   1.81665
   A93        1.94024  -0.00016   0.00037  -0.00094  -0.00057   1.93967
   A94        1.90750  -0.00006  -0.00013  -0.00010  -0.00023   1.90727
   A95        2.11524   0.00003  -0.00077  -0.00022  -0.00105   2.11420
   A96        2.01438   0.00072   0.00113   0.00001   0.00115   2.01553
   A97        2.15201  -0.00077  -0.00050   0.00005  -0.00044   2.15156
   A98        1.86401  -0.00040  -0.00108  -0.00141  -0.00255   1.86146
   A99        2.06259   0.00024   0.00044  -0.00057  -0.00013   2.06245
   A100       2.15882  -0.00037  -0.00155   0.00196   0.00041   2.15923
   A101       2.04817   0.00010   0.00070  -0.00135  -0.00065   2.04753
   A102       1.89840   0.00009   0.00021   0.00022   0.00044   1.89884
   A103       1.91437  -0.00009   0.00018  -0.00092  -0.00074   1.91363
   A104       1.91434   0.00028  -0.00016   0.00098   0.00082   1.91516
   A105       1.89673   0.00001   0.00001  -0.00005  -0.00004   1.89669
   A106       1.91269   0.00003   0.00068  -0.00026   0.00043   1.91311
   A107       1.92699  -0.00032  -0.00090   0.00001  -0.00089   1.92610
   A108       1.90278  -0.00004  -0.00020  -0.00010  -0.00030   1.90248
   A109       1.90665   0.00006  -0.00003   0.00058   0.00055   1.90721
   A110       1.97650   0.00001   0.00018  -0.00019  -0.00001   1.97649
   A111       1.87377  -0.00001   0.00010  -0.00025  -0.00015   1.87362
   A112       1.89513  -0.00001   0.00002  -0.00013  -0.00011   1.89502
   A113       1.90624  -0.00001  -0.00007   0.00007   0.00001   1.90625
   A114       1.83708   0.00002  -0.00010   0.00003  -0.00008   1.83700
   A115       1.93358  -0.00003   0.00003   0.00011   0.00014   1.93372
   A116       1.92159  -0.00002  -0.00010   0.00028   0.00018   1.92177
   A117       1.87773  -0.00004   0.00036  -0.00058  -0.00023   1.87751
   A118       1.90486  -0.00005   0.00004  -0.00042  -0.00038   1.90448
   A119       1.98253   0.00010  -0.00020   0.00052   0.00032   1.98284
   A120       1.92190  -0.00003   0.00002  -0.00024  -0.00022   1.92169
   A121       1.92227  -0.00006   0.00007  -0.00065  -0.00058   1.92169
   A122       2.04003   0.00006   0.00039  -0.00011   0.00028   2.04031
   A123       1.85907   0.00000   0.00012  -0.00047  -0.00035   1.85872
   A124       1.85203   0.00003  -0.00037   0.00158   0.00121   1.85324
   A125       1.85887   0.00001  -0.00026  -0.00009  -0.00035   1.85852
   A126       2.36062   0.00172  -0.00040   0.00181   0.00142   2.36204
   A127       2.08143  -0.00049   0.00019   0.00038   0.00056   2.08200
   A128       2.07833  -0.00030   0.00046  -0.00070  -0.00025   2.07808
   A129       2.12305   0.00079  -0.00064   0.00019  -0.00045   2.12260
   A130       2.09593   0.00008  -0.00057   0.00105   0.00052   2.09645
   A131       2.09923  -0.00028  -0.00036  -0.00109  -0.00142   2.09781
   A132       2.07804   0.00017  -0.00022   0.00084   0.00065   2.07869
   A133       1.93113  -0.00001  -0.00008   0.00007  -0.00001   1.93112
   A134       1.93569  -0.00001   0.00007  -0.00017  -0.00009   1.93559
   A135       1.94888   0.00000   0.00003  -0.00002   0.00001   1.94889
   A136       1.88061   0.00001   0.00001   0.00003   0.00003   1.88065
   A137       1.88168   0.00000  -0.00005   0.00009   0.00004   1.88173
   A138       1.88333   0.00001   0.00002   0.00000   0.00001   1.88334
   A139       1.76010   0.00013   0.00126  -0.00285  -0.00160   1.75851
   A140       1.61770   0.00094  -0.00019   0.00144   0.00125   1.61895
   A141       1.60459  -0.00001   0.00032   0.00054   0.00084   1.60543
   A142       1.68569   0.00009  -0.00121   0.00343   0.00224   1.68793
   A143       2.90538  -0.00107  -0.00105   0.00140   0.00033   2.90571
   A144       1.50009  -0.00012   0.00122  -0.00303  -0.00165   1.49843
   A145       1.52501  -0.00033   0.00018   0.00015   0.00033   1.52534
   A146       1.54209  -0.00031  -0.00023  -0.00118  -0.00146   1.54063
   A147       1.63272   0.00005  -0.00136   0.00161   0.00036   1.63309
   A148       1.38215  -0.00074  -0.00124   0.00106  -0.00016   1.38198
   A149       1.57458   0.00021   0.00024   0.00188   0.00208   1.57667
   A150       1.41644   0.00016   0.00008   0.00019   0.00025   1.41669
   A151       1.58866  -0.00019   0.00082  -0.00380  -0.00300   1.58565
   A152       3.01199  -0.00010   0.00069  -0.00351  -0.00279   3.00920
   A153       3.28512  -0.00020   0.00143  -0.00270  -0.00127   3.28385
   A154       3.29028   0.00008  -0.00089   0.00397   0.00308   3.29336
   A155       3.14283   0.00134   0.01724   0.00817   0.02544   3.16827
   A156       3.27230  -0.00014  -0.00050  -0.00046  -0.00093   3.27136
   A157       3.21445   0.00040  -0.00109   0.00393   0.00281   3.21726
    D1        1.06887  -0.00009  -0.00215   0.00112  -0.00103   1.06784
    D2       -3.09633   0.00001  -0.00109   0.00105  -0.00004  -3.09638
    D3       -1.04783   0.00006  -0.00057   0.00047  -0.00011  -1.04793
    D4       -1.03773  -0.00010  -0.00185   0.00035  -0.00149  -1.03921
    D5        1.08026   0.00000  -0.00078   0.00027  -0.00050   1.07975
    D6        3.12876   0.00005  -0.00027  -0.00030  -0.00057   3.12819
    D7       -3.12709  -0.00009  -0.00209   0.00099  -0.00110  -3.12819
    D8       -1.00911   0.00002  -0.00102   0.00091  -0.00011  -1.00922
    D9        1.03939   0.00007  -0.00051   0.00034  -0.00017   1.03922
   D10       -1.20296   0.00010   0.01280  -0.00526   0.00753  -1.19544
   D11        0.93982   0.00007   0.01106  -0.00235   0.00871   0.94853
   D12        2.99666   0.00019   0.01159  -0.00218   0.00941   3.00606
   D13        2.95428   0.00001   0.01165  -0.00505   0.00660   2.96088
   D14       -1.18612  -0.00002   0.00992  -0.00214   0.00778  -1.17835
   D15        0.87071   0.00009   0.01045  -0.00197   0.00848   0.87919
   D16        0.92015   0.00002   0.01115  -0.00418   0.00697   0.92712
   D17        3.06293  -0.00001   0.00941  -0.00127   0.00816   3.07109
   D18       -1.16341   0.00010   0.00995  -0.00109   0.00886  -1.15456
   D19       -0.53616   0.00024   0.00426   0.00528   0.00955  -0.52662
   D20        2.63569  -0.00020  -0.00179  -0.00605  -0.00782   2.62786
   D21       -2.70616   0.00028   0.00573   0.00292   0.00864  -2.69752
   D22        0.46569  -0.00016  -0.00032  -0.00842  -0.00873   0.45696
   D23        1.57631   0.00017   0.00579   0.00183   0.00762   1.58392
   D24       -1.53503  -0.00027  -0.00026  -0.00951  -0.00975  -1.54478
   D25       -3.05638  -0.00010   0.00065  -0.00713  -0.00644  -3.06282
   D26        0.05276   0.00037   0.00714   0.00500   0.01218   0.06494
   D27        3.10396   0.00085   0.01047   0.01065   0.02111   3.12507
   D28       -0.00777   0.00042   0.00449  -0.00053   0.00397  -0.00380
   D29       -0.15017  -0.00035  -0.01040  -0.00385  -0.01424  -0.16441
   D30       -0.10871  -0.00003  -0.00366   0.00122  -0.00239  -0.11110
   D31        2.07540  -0.00020   0.00181  -0.00449  -0.00269   2.07271
   D32       -1.03103  -0.00001  -0.00022   0.00048   0.00026  -1.03077
   D33        1.09049   0.00000  -0.00009   0.00015   0.00006   1.09055
   D34        3.11643  -0.00003  -0.00011   0.00006  -0.00004   3.11639
   D35       -3.12373   0.00001  -0.00034   0.00076   0.00042  -3.12331
   D36       -1.00221   0.00002  -0.00021   0.00043   0.00022  -1.00199
   D37        1.02373  -0.00001  -0.00022   0.00034   0.00012   1.02384
   D38        1.07423   0.00001  -0.00026   0.00065   0.00039   1.07462
   D39       -3.08743   0.00002  -0.00013   0.00032   0.00019  -3.08724
   D40       -1.06149  -0.00001  -0.00014   0.00023   0.00009  -1.06141
   D41       -0.10595   0.00000  -0.00110   0.00305   0.00194  -0.10401
   D42        3.01405   0.00000  -0.00101   0.00265   0.00164   3.01569
   D43       -2.22591   0.00005  -0.00148   0.00402   0.00254  -2.22337
   D44        0.89409   0.00004  -0.00138   0.00361   0.00223   0.89632
   D45        2.02565   0.00003  -0.00114   0.00336   0.00222   2.02786
   D46       -1.13754   0.00003  -0.00104   0.00295   0.00191  -1.13563
   D47        3.12007  -0.00004  -0.00013  -0.00244  -0.00258   3.11750
   D48        0.00999  -0.00002  -0.00018   0.00028   0.00010   0.01009
   D49       -0.00273  -0.00005  -0.00021  -0.00211  -0.00233  -0.00506
   D50       -3.11282  -0.00002  -0.00025   0.00061   0.00035  -3.11246
   D51       -3.11977   0.00005   0.00025   0.00158   0.00183  -3.11794
   D52        0.00153   0.00001   0.00004   0.00054   0.00058   0.00210
   D53        0.00533   0.00005   0.00034   0.00124   0.00158   0.00691
   D54        3.12663   0.00000   0.00012   0.00020   0.00032   3.12695
   D55       -0.00088   0.00003   0.00001   0.00224   0.00225   0.00137
   D56       -2.93492  -0.00004   0.00081   0.00058   0.00139  -2.93352
   D57        3.11234   0.00000   0.00005  -0.00022  -0.00017   3.11217
   D58        0.17831  -0.00007   0.00085  -0.00188  -0.00103   0.17728
   D59       -0.00615  -0.00003  -0.00035   0.00012  -0.00023  -0.00639
   D60        3.10651  -0.00004  -0.00046  -0.00042  -0.00087   3.10564
   D61       -3.12736   0.00001  -0.00013   0.00115   0.00102  -3.12633
   D62       -0.01470   0.00000  -0.00023   0.00062   0.00039  -0.01431
   D63        0.00430   0.00000   0.00021  -0.00142  -0.00121   0.00309
   D64        2.92266  -0.00005  -0.00063  -0.00002  -0.00064   2.92202
   D65       -3.10820   0.00001   0.00031  -0.00089  -0.00058  -3.10877
   D66       -0.18984  -0.00004  -0.00052   0.00052  -0.00001  -0.18985
   D67       -2.00113   0.00006  -0.00062   0.00084   0.00035  -2.00078
   D68        1.14239   0.00010  -0.00058   0.00218   0.00145   1.14384
   D69        2.77681   0.00018  -0.00196   0.00388   0.00191   2.77871
   D70       -0.43764  -0.00022  -0.00087  -0.00005  -0.00090  -0.43854
   D71        1.39539   0.00004   0.00038  -0.00101  -0.00049   1.39490
   D72       -1.74428   0.00008   0.00042   0.00034   0.00062  -1.74367
   D73       -0.10987   0.00016  -0.00096   0.00204   0.00107  -0.10880
   D74        2.95887  -0.00024   0.00013  -0.00189  -0.00174   2.95713
   D75       -1.05645  -0.00002  -0.00008  -0.00093  -0.00099  -1.05744
   D76        3.09827  -0.00002   0.00027  -0.00128  -0.00100   3.09727
   D77        1.07465   0.00000   0.00000  -0.00072  -0.00070   1.07395
   D78        1.05240   0.00000  -0.00009  -0.00061  -0.00070   1.05170
   D79       -1.07606   0.00000   0.00026  -0.00096  -0.00071  -1.07678
   D80       -3.09968   0.00002  -0.00001  -0.00040  -0.00041  -3.10010
   D81        3.14123  -0.00001  -0.00007  -0.00078  -0.00085   3.14039
   D82        1.01276  -0.00001   0.00028  -0.00113  -0.00086   1.01191
   D83       -1.01085   0.00001   0.00001  -0.00057  -0.00056  -1.01141
   D84        0.08370   0.00001   0.00117  -0.00103   0.00013   0.08384
   D85       -3.06065   0.00005   0.00365  -0.00579  -0.00215  -3.06280
   D86        2.21008  -0.00005   0.00089  -0.00115  -0.00026   2.20982
   D87       -0.93428   0.00000   0.00336  -0.00590  -0.00254  -0.93682
   D88       -2.04374  -0.00002   0.00093  -0.00108  -0.00015  -2.04389
   D89        1.09509   0.00002   0.00341  -0.00583  -0.00243   1.09267
   D90        3.13963   0.00008   0.00065   0.00421   0.00485  -3.13870
   D91       -0.01416   0.00002   0.00016   0.00007   0.00023  -0.01393
   D92        0.00044   0.00004  -0.00151   0.00836   0.00684   0.00728
   D93        3.12984  -0.00002  -0.00200   0.00421   0.00222   3.13205
   D94        3.14119  -0.00004  -0.00010  -0.00467  -0.00476   3.13643
   D95        0.01830  -0.00004  -0.00046  -0.00066  -0.00111   0.01718
   D96       -0.00250   0.00000   0.00179  -0.00829  -0.00649  -0.00900
   D97       -3.12539   0.00000   0.00143  -0.00428  -0.00285  -3.12824
   D98        0.00181  -0.00005   0.00069  -0.00547  -0.00477  -0.00296
   D99        3.08883  -0.00010  -0.00044  -0.00490  -0.00531   3.08352
   D100      -3.12874  -0.00001   0.00114  -0.00171  -0.00058  -3.12932
   D101      -0.04171  -0.00005   0.00000  -0.00113  -0.00111  -0.04283
   D102       0.00375  -0.00003  -0.00143   0.00522   0.00379   0.00755
   D103      -3.11839   0.00000  -0.00046   0.00379   0.00333  -3.11506
   D104       3.12662  -0.00003  -0.00107   0.00120   0.00013   3.12675
   D105       0.00448   0.00000  -0.00010  -0.00023  -0.00033   0.00414
   D106      -0.00339   0.00005   0.00046   0.00010   0.00055  -0.00284
   D107      -3.09093   0.00009   0.00166  -0.00074   0.00093  -3.09000
   D108       3.11891   0.00002  -0.00049   0.00150   0.00101   3.11991
   D109       0.03137   0.00005   0.00071   0.00067   0.00138   0.03275
   D110       0.32755   0.00004   0.00349  -0.00327   0.00021   0.32776
   D111      -2.82227  -0.00009   0.00459  -0.00908  -0.00452  -2.82679
   D112       1.91926   0.00000   0.00399  -0.00310   0.00086   1.92013
   D113      -2.94475   0.00018   0.00398  -0.00281   0.00115  -2.94361
   D114      -1.35475   0.00001   0.00471  -0.00656  -0.00181  -1.35656
   D115      -2.87827   0.00000   0.00206  -0.00240  -0.00034  -2.87861
   D116       0.25510  -0.00013   0.00317  -0.00820  -0.00507   0.25003
   D117      -1.28656  -0.00004   0.00256  -0.00223   0.00031  -1.28624
   D118       0.13261   0.00014   0.00255  -0.00194   0.00060   0.13321
   D119       1.72261  -0.00003   0.00328  -0.00569  -0.00235   1.72026
   D120       0.11641  -0.00046  -0.00184  -0.00271  -0.00456   0.11185
   D121      -2.15222  -0.00024  -0.00361   0.00184  -0.00182  -2.15404
   D122      -0.02608  -0.00014   0.00174  -0.00408  -0.00233  -0.02841
   D123       3.12359   0.00000   0.00065   0.00162   0.00233   3.12592
   D124      -1.63369  -0.00019   0.00161  -0.00480  -0.00327  -1.63696
   D125      -3.03501  -0.00027   0.00131  -0.00477  -0.00343  -3.03844
   D126       1.65992  -0.00003   0.00053  -0.00055   0.00003   1.65994
   D127      -2.14196  -0.00003   0.00005   0.00038   0.00042  -2.14154
   D128       1.00772   0.00010  -0.00104   0.00609   0.00508   1.01279
   D129       2.53362  -0.00008  -0.00008  -0.00034  -0.00052   2.53310
   D130       1.13229  -0.00016  -0.00038  -0.00030  -0.00068   1.13161
   D131      -0.45596   0.00007  -0.00116   0.00392   0.00278  -0.45319
   D132       0.87704  -0.00006   0.00046  -0.01006  -0.00961   0.86742
   D133      -2.28611  -0.00010   0.00199  -0.00811  -0.00613  -2.29224
   D134       0.09105  -0.00009   0.00035  -0.00520  -0.00485   0.08620
   D135      -3.10021  -0.00008  -0.00086   0.00383   0.00296  -3.09725
   D136      -3.02985  -0.00004  -0.00112  -0.00706  -0.00819  -3.03804
   D137       0.06208  -0.00004  -0.00234   0.00197  -0.00037   0.06170
   D138      -1.12110   0.00001  -0.00051  -0.00243  -0.00294  -1.12404
   D139       0.92163   0.00001  -0.00052  -0.00245  -0.00298   0.91865
   D140       3.05034   0.00004  -0.00051  -0.00207  -0.00258   3.04777
   D141       1.99999  -0.00004   0.00094  -0.00058   0.00036   2.00035
   D142      -2.24047  -0.00004   0.00092  -0.00061   0.00032  -2.24015
   D143      -0.11175  -0.00001   0.00094  -0.00022   0.00072  -0.11103
   D144       3.12371  -0.00005   0.00084   0.01290   0.01374   3.13745
   D145       1.36546  -0.00018  -0.00042   0.01586   0.01543   1.38089
   D146      -1.53956   0.00089   0.00062   0.01444   0.01506  -1.52450
   D147      -0.16992   0.00015  -0.00041   0.01526   0.01486  -0.15506
   D148      -1.60785  -0.00018   0.00032   0.00184   0.00217  -1.60568
   D149       0.41293   0.00002  -0.00006   0.00321   0.00314   0.41607
   D150       2.49280  -0.00008  -0.00021   0.00346   0.00325   2.49606
   D151       1.58340  -0.00019   0.00156  -0.00721  -0.00565   1.57775
   D152      -2.67901   0.00001   0.00117  -0.00584  -0.00467  -2.68368
   D153      -0.59913  -0.00009   0.00102  -0.00558  -0.00456  -0.60370
   D154       0.69335   0.00005  -0.00321   0.00867   0.00544   0.69879
   D155      -2.50622  -0.00039  -0.00612   0.00549  -0.00064  -2.50686
   D156      -1.37608   0.00016  -0.00284   0.00761   0.00476  -1.37132
   D157       1.70754  -0.00027  -0.00575   0.00442  -0.00133   1.70621
   D158       2.85610   0.00014  -0.00277   0.00756   0.00479   2.86088
   D159      -0.34347  -0.00029  -0.00568   0.00438  -0.00130  -0.34477
   D160       0.90358   0.00028   0.00254  -0.00176   0.00076   0.90434
   D161      -2.17536   0.00070   0.00562   0.00168   0.00728  -2.16808
   D162       0.00203   0.00026   0.00176   0.00043   0.00219   0.00423
   D163      -2.95811   0.00048   0.00435   0.00032   0.00467  -2.95344
   D164       3.08430  -0.00016  -0.00121  -0.00284  -0.00406   3.08024
   D165       0.12415   0.00007   0.00138  -0.00295  -0.00158   0.12257
   D166      -2.65764  -0.00026  -0.00331  -0.00377  -0.00717  -2.66481
   D167       0.51307  -0.00020  -0.00323  -0.00543  -0.00855   0.50452
   D168      -1.15133  -0.00034  -0.00204  -0.00687  -0.00891  -1.16024
   D169       2.08431   0.00004  -0.00313  -0.00277  -0.00586   2.07846
   D170      -2.90263  -0.00001  -0.00557   0.00892   0.00335  -2.89928
   D171      -0.83032   0.00000  -0.00533   0.00845   0.00313  -0.82719
   D172       1.28887  -0.00027  -0.00643   0.00851   0.00208   1.29095
   D173       0.41902   0.00020  -0.00298   0.00874   0.00576   0.42479
   D174       2.49133   0.00021  -0.00273   0.00827   0.00554   2.49687
   D175      -1.67266  -0.00006  -0.00384   0.00833   0.00449  -1.66817
   D176       1.07943   0.00003   0.00048  -0.00043   0.00005   1.07947
   D177       3.12462  -0.00003   0.00068  -0.00154  -0.00086   3.12376
   D178      -1.03483  -0.00003   0.00067  -0.00227  -0.00160  -1.03642
   D179      -0.91995   0.00003   0.00039  -0.00019   0.00019  -0.91976
   D180       1.12524  -0.00002   0.00059  -0.00130  -0.00071   1.12453
   D181      -3.03420  -0.00002   0.00058  -0.00203  -0.00146  -3.03566
   D182      -3.03028   0.00005   0.00022   0.00042   0.00064  -3.02965
   D183      -0.98509   0.00000   0.00042  -0.00069  -0.00027  -0.98536
   D184       1.13865  -0.00001   0.00041  -0.00142  -0.00101   1.13764
   D185      -3.06113   0.00001   0.00044  -0.00110  -0.00065  -3.06179
   D186      -0.97515   0.00001   0.00045  -0.00112  -0.00068  -0.97582
   D187       1.12604   0.00001   0.00054  -0.00125  -0.00071   1.12533
   D188      -1.05290   0.00000   0.00029  -0.00115  -0.00086  -1.05377
   D189       1.03308   0.00000   0.00029  -0.00118  -0.00089   1.03219
   D190       3.13427   0.00000   0.00038  -0.00131  -0.00092   3.13335
   D191       1.04213  -0.00001   0.00064  -0.00185  -0.00122   1.04091
   D192       3.12811  -0.00001   0.00064  -0.00188  -0.00124   3.12687
   D193      -1.05388  -0.00001   0.00073  -0.00201  -0.00128  -1.05516
   D194      -2.60126   0.00003  -0.00142   0.00502   0.00359  -2.59767
   D195       0.56911   0.00006  -0.00151   0.00998   0.00848   0.57759
   D196       1.53133   0.00001  -0.00142   0.00415   0.00273   1.53406
   D197      -1.58148   0.00004  -0.00151   0.00912   0.00761  -1.57387
   D198      -0.44471  -0.00001  -0.00128   0.00402   0.00274  -0.44198
   D199       2.72566   0.00002  -0.00137   0.00898   0.00762   2.73328
   D200      -3.08773  -0.00013  -0.00102   0.00117   0.00015  -3.08758
   D201       0.02432  -0.00018  -0.00091  -0.00394  -0.00485   0.01946
   D202      -3.13546   0.00020   0.00037   0.00733   0.00769  -3.12777
   D203      -1.37738   0.00030   0.00159   0.00430   0.00590  -1.37148
   D204       1.52928  -0.00077   0.00053   0.00562   0.00616   1.53543
   D205       0.14709  -0.00003   0.00176   0.00453   0.00629   0.15339
   D206      -0.00815   0.00004   0.00172  -0.00351  -0.00179  -0.00994
   D207       2.98067  -0.00024  -0.00630   0.00271  -0.00359   2.97708
   D208      -3.12025   0.00009   0.00163   0.00157   0.00320  -3.11705
   D209      -0.13143  -0.00019  -0.00639   0.00779   0.00139  -0.13003
         Item               Value     Threshold  Converged?
 Maximum Force            0.002462     0.000450     NO 
 RMS     Force            0.000271     0.000300     YES
 Maximum Displacement     0.100589     0.001800     NO 
 RMS     Displacement     0.023086     0.001200     NO 
 Predicted change in Energy=-1.170914D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.582659    1.258723    1.135607
      2          6           0       -6.097701    0.284167    0.055519
      3          6           0       -5.200958   -0.960466   -0.111324
      4          6           0       -3.834329   -0.645412   -0.710340
      5          8           0       -3.635291    0.304350   -1.516047
      6          8           0       -2.841493   -1.479164   -0.321509
      7          6           0       -2.521065    4.933450   -1.480904
      8          6           0       -1.249596    4.942806   -2.356108
      9          6           0       -0.377909    3.736311   -2.128303
     10          6           0       -0.448116    2.691939   -1.219662
     11          7           0        0.753448    3.453550   -2.914731
     12          6           0        1.314651    2.275850   -2.478924
     13          7           0        0.606336    1.795078   -1.450325
     14          6           0        4.587935    3.399673    2.456800
     15          6           0        4.907163    1.898245    2.609640
     16          6           0        3.941523    1.013356    1.867024
     17          6           0        2.884247    1.285819    1.012662
     18          7           0        3.989138   -0.389558    1.944088
     19          6           0        2.984778   -0.913746    1.169180
     20          7           0        2.303573    0.084161    0.593246
     21          1           0       -4.585278    1.635550    0.874098
     22          1           0       -5.525061    0.767184    2.118196
     23          1           0       -6.251246    2.123223    1.235692
     24          1           0       -7.114408   -0.045087    0.312194
     25          1           0       -6.156820    0.806303   -0.907310
     26          1           0       -5.052845   -1.478329    0.844523
     27          1           0       -5.686866   -1.679893   -0.788485
     28          1           0       -3.128208    4.042090   -1.677473
     29          1           0       -3.132091    5.817830   -1.693115
     30          1           0       -2.267453    4.948438   -0.413568
     31          1           0       -1.543028    4.983830   -3.416003
     32          1           0       -0.675380    5.860288   -2.155261
     33          1           0       -1.177285    2.502808   -0.450106
     34          1           0        1.085667    4.016399   -3.687583
     35          1           0        2.175716    1.801119   -2.920375
     36          1           0        4.632528    3.710722    1.405796
     37          1           0        3.588931    3.634252    2.843641
     38          1           0        5.315414    3.999589    3.014345
     39          1           0        4.897668    1.634126    3.677904
     40          1           0        5.930353    1.708300    2.251415
     41          1           0        2.498582    2.236623    0.687575
     42          1           0        4.645374   -0.924829    2.498650
     43          1           0        2.762380   -1.962412    1.053503
     44          8           0       -0.850756   -0.736103   -1.507637
     45          1           0       -1.261563   -0.056005   -2.083411
     46          1           0       -1.863359   -1.180190   -0.830161
     47          6           0        2.751459   -1.966710   -2.401973
     48          8           0        2.150038   -0.877576   -2.158127
     49          7           0        2.094476   -3.165083   -2.430548
     50          6           0        0.642781   -3.271818   -2.288417
     51          6           0        0.165788   -3.478269   -0.844690
     52          8           0        0.711163   -2.854443    0.126087
     53          7           0       -0.904064   -4.293487   -0.695965
     54          1           0        0.184439   -2.317986   -2.587947
     55          1           0        0.276875   -4.070555   -2.943498
     56          1           0        2.630174   -4.009606   -2.591900
     57          1           0       -1.309180   -4.708239   -1.527873
     58          6           0       -1.652509   -4.439872    0.566395
     59          1           0       -2.295525   -5.321660    0.494591
     60          1           0       -0.951819   -4.583614    1.395090
     61          1           0       -2.267603   -3.548923    0.737336
     62          6           0        4.239563   -1.991208   -2.699565
     63          1           0        4.425895   -1.447681   -3.633167
     64          1           0        4.776136   -1.465494   -1.903018
     65          1           0        4.643732   -3.003862   -2.798894
     66          6           0       -1.736464   -0.050842    4.646401
     67          1           0       -1.933982   -1.129097    4.757032
     68          1           0       -2.543026    0.448793    5.199176
     69          6           0       -1.849725    0.378865    3.165350
     70          1           0       -2.870835    0.199579    2.796523
     71          1           0       -1.669292    1.455256    3.070701
     72          8           0       -0.511421    0.338041    1.149754
     73          6           0       -0.913844   -0.305500    2.174908
     74          7           0       -0.561906   -1.597062    2.386258
     75          1           0       -0.911063   -2.091986    3.195494
     76          1           0       -0.053950   -2.119022    1.662401
     77          6           0       -0.381368    0.309759    5.293053
     78          1           0       -0.213007    1.394094    5.259881
     79          1           0       -0.354638   -0.000828    6.344661
     80          1           0        0.456673   -0.176334    4.776001
     81         29           0        0.699362   -0.120327   -0.561917
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0939756      0.0766492      0.0701450
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5077.6865825013 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33497 LenP2D=  120998.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.47D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999984    0.003277   -0.003438    0.003159 Ang=   0.65 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48769325     A.U. after   16 cycles
            NFock= 16  Conv=0.48D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33497 LenP2D=  120998.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000005071   -0.000080027    0.000055580
      3        6          -0.000053408    0.000331681   -0.000176900
      4        6          -0.000065725   -0.001220332    0.000487708
      5        8           0.000312824    0.000429014   -0.000038555
      6        8          -0.001682113    0.000107406   -0.001008148
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000011434    0.000001679    0.000074579
      9        6          -0.000287919   -0.000211981   -0.000110592
     10        6           0.000177677    0.000345124    0.000021536
     11        7           0.000094108    0.000040465    0.000133369
     12        6           0.000100678    0.000018510   -0.000089598
     13        7          -0.000588266    0.000728406    0.000429551
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000018320   -0.000029345   -0.000119907
     16        6          -0.000709720    0.000150002   -0.000543942
     17        6           0.000775681   -0.000027000    0.000381736
     18        7           0.000323075   -0.000149012    0.000667212
     19        6           0.000367762    0.000079155   -0.000551541
     20        7          -0.000746877    0.000699489   -0.000088824
     21        1          -0.000022329   -0.000021825    0.000039429
     22        1          -0.000017581   -0.000007113   -0.000024500
     23        1           0.000015877    0.000004724   -0.000032641
     24        1          -0.000000054    0.000032491    0.000015154
     25        1          -0.000025067    0.000041085   -0.000007676
     26        1          -0.000047629   -0.000048069   -0.000075755
     27        1           0.000134696    0.000022931    0.000002438
     28        1           0.000010651   -0.000010406   -0.000028130
     29        1           0.000012385    0.000007370    0.000003027
     30        1          -0.000001524   -0.000016446   -0.000002369
     31        1           0.000025391    0.000008759    0.000002200
     32        1           0.000021890   -0.000001468   -0.000037384
     33        1          -0.000018412   -0.000020694   -0.000014664
     34        1          -0.000011669    0.000007032   -0.000000874
     35        1          -0.000002420    0.000029386    0.000033649
     36        1          -0.000011388    0.000003548    0.000003901
     37        1          -0.000002230    0.000006576    0.000004005
     38        1          -0.000009095    0.000006408    0.000010266
     39        1           0.000025912    0.000001239   -0.000002845
     40        1          -0.000029919   -0.000018486    0.000035108
     41        1          -0.000016729   -0.000010254    0.000040486
     42        1           0.000042775   -0.000013489    0.000030922
     43        1          -0.000124444   -0.000080828   -0.000017869
     44        8          -0.002696318    0.000358143   -0.000679020
     45        1          -0.000207989   -0.000369363    0.000063085
     46        1           0.003437441    0.000773695    0.002135941
     47        6           0.000317298    0.000259456    0.000219397
     48        8          -0.000657894   -0.000415510    0.000334512
     49        7          -0.000004603   -0.000009287    0.000027298
     50        6          -0.000214511    0.000054854    0.000027569
     51        6           0.000037430    0.000514084   -0.000371173
     52        8          -0.000132768   -0.000715629   -0.000193117
     53        7          -0.000206432   -0.000049847    0.000286232
     54        1          -0.000017643    0.000078541    0.000019030
     55        1           0.000047292    0.000004237   -0.000012981
     56        1          -0.000015214    0.000008216    0.000037059
     57        1           0.000089008   -0.000101401   -0.000048694
     58        6           0.000089637    0.000060442   -0.000165862
     59        1          -0.000054372    0.000048441    0.000021319
     60        1           0.000039951   -0.000109101   -0.000006494
     61        1          -0.000018826    0.000007208    0.000010820
     62        6           0.000054292   -0.000090312   -0.000203425
     63        1          -0.000040343    0.000004733   -0.000018615
     64        1           0.000054051    0.000001853   -0.000011001
     65        1          -0.000007626    0.000014483   -0.000016312
     66        6          -0.000064589    0.000032969    0.000010506
     67        1          -0.000040719   -0.000000161   -0.000029075
     68        1           0.000019869   -0.000031562   -0.000005214
     69        6          -0.000144350   -0.000127468   -0.000092197
     70        1          -0.000040722    0.000018249    0.000004097
     71        1           0.000033350   -0.000048239    0.000033788
     72        8          -0.000713760    0.000353354   -0.000088324
     73        6           0.000353889    0.000440888   -0.000174671
     74        7           0.000281304   -0.000242018    0.000724029
     75        1          -0.000001344   -0.000103127    0.000037698
     76        1           0.000074067    0.000006383   -0.000202916
     77        6           0.000032005    0.000048668   -0.000001325
     78        1           0.000001947   -0.000006141   -0.000006019
     79        1           0.000003931    0.000005821    0.000003017
     80        1          -0.000001147    0.000008878   -0.000001919
     81       29           0.002359057   -0.001838676   -0.001164227
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003437441 RMS     0.000455845

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002563923 RMS     0.000237140
 Search for a local minimum.
 Step number  10 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    2    5    4    6
                                                      7    8    9   10
 DE= -1.27D-04 DEPred=-1.17D-04 R= 1.08D+00
 TightC=F SS=  1.41D+00  RLast= 7.70D-02 DXNew= 6.0000D-01 2.3098D-01
 Trust test= 1.08D+00 RLast= 7.70D-02 DXMaxT set to 3.57D-01
 ITU=  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00229   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00276   0.00443   0.00476   0.00539   0.00546
     Eigenvalues ---    0.00580   0.00689   0.00715   0.00732   0.00887
     Eigenvalues ---    0.00969   0.01105   0.01129   0.01268   0.01296
     Eigenvalues ---    0.01377   0.01430   0.01435   0.01484   0.01573
     Eigenvalues ---    0.01611   0.01623   0.01727   0.01814   0.01830
     Eigenvalues ---    0.01837   0.01942   0.01957   0.02086   0.02125
     Eigenvalues ---    0.02157   0.02209   0.02282   0.02286   0.02312
     Eigenvalues ---    0.02383   0.02492   0.02572   0.02830   0.02974
     Eigenvalues ---    0.03074   0.03187   0.03268   0.03350   0.03506
     Eigenvalues ---    0.03570   0.03931   0.03990   0.04149   0.04328
     Eigenvalues ---    0.04701   0.04719   0.05012   0.05119   0.05228
     Eigenvalues ---    0.05321   0.05363   0.05381   0.05407   0.05423
     Eigenvalues ---    0.05429   0.05444   0.05473   0.05475   0.05524
     Eigenvalues ---    0.05530   0.06337   0.06461   0.06721   0.06905
     Eigenvalues ---    0.07271   0.07485   0.07552   0.07598   0.08302
     Eigenvalues ---    0.08479   0.08641   0.09086   0.09375   0.09420
     Eigenvalues ---    0.09487   0.09549   0.09871   0.10070   0.10114
     Eigenvalues ---    0.10449   0.10777   0.11077   0.12010   0.12217
     Eigenvalues ---    0.12338   0.12804   0.12865   0.12896   0.13245
     Eigenvalues ---    0.13340   0.13686   0.14507   0.15170   0.15827
     Eigenvalues ---    0.15863   0.15988   0.15988   0.15992   0.15994
     Eigenvalues ---    0.15995   0.15997   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16006   0.16024   0.16050
     Eigenvalues ---    0.16074   0.16088   0.17105   0.18674   0.18900
     Eigenvalues ---    0.19800   0.21278   0.21877   0.21886   0.21953
     Eigenvalues ---    0.22094   0.22246   0.22301   0.22434   0.22744
     Eigenvalues ---    0.22950   0.22985   0.23465   0.23554   0.24159
     Eigenvalues ---    0.24665   0.24887   0.24966   0.24986   0.25013
     Eigenvalues ---    0.25557   0.26775   0.27864   0.27979   0.28122
     Eigenvalues ---    0.28156   0.28181   0.28236   0.28313   0.29237
     Eigenvalues ---    0.29605   0.30062   0.30721   0.31678   0.31713
     Eigenvalues ---    0.33506   0.33566   0.33607   0.33621   0.33631
     Eigenvalues ---    0.33633   0.33636   0.33660   0.33750   0.33782
     Eigenvalues ---    0.33899   0.33904   0.33922   0.33938   0.33951
     Eigenvalues ---    0.33956   0.34008   0.34018   0.34029   0.34040
     Eigenvalues ---    0.34061   0.34092   0.34106   0.34111   0.34153
     Eigenvalues ---    0.34171   0.34178   0.34182   0.34269   0.34275
     Eigenvalues ---    0.34305   0.34395   0.35040   0.35200   0.36272
     Eigenvalues ---    0.36310   0.36367   0.36392   0.39337   0.39457
     Eigenvalues ---    0.41121   0.42418   0.42601   0.45291   0.45389
     Eigenvalues ---    0.45426   0.45547   0.45607   0.45618   0.45853
     Eigenvalues ---    0.47032   0.49223   0.49383   0.49466   0.49628
     Eigenvalues ---    0.53668   0.54263   0.55047   0.55294   0.55439
     Eigenvalues ---    0.72234   0.74147   0.75542   0.758521000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-6.15766322D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.26438   -0.09930   -0.02736   -0.43552    0.29779
 Iteration  1 RMS(Cart)=  0.02618821 RMS(Int)=  0.00014004
 Iteration  2 RMS(Cart)=  0.00037729 RMS(Int)=  0.00001601
 Iteration  3 RMS(Cart)=  0.00000008 RMS(Int)=  0.00001601
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383  -0.00002   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296  -0.00002   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00002   0.00000   0.00000   0.00000   1.76856
    X7        4.76000  -0.00002   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443  -0.00006   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902  -0.00004   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00002   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00006   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00002   0.00000   0.00000   0.00000   4.71564
    R1        2.91632  -0.00002   0.00004  -0.00032  -0.00028   2.91604
    R2        2.07453   0.00002   0.00003   0.00031   0.00033   2.07486
    R3        2.07905  -0.00002   0.00001  -0.00017  -0.00015   2.07890
    R4        2.07387   0.00000  -0.00001  -0.00010  -0.00011   2.07376
    R5        2.91600  -0.00001   0.00032   0.00043   0.00076   2.91676
    R6        2.07697   0.00001  -0.00002   0.00009   0.00007   2.07703
    R7        2.07281  -0.00001   0.00001  -0.00010  -0.00010   2.07272
    R8        2.88191  -0.00002  -0.00017  -0.00024  -0.00042   2.88149
    R9        2.07333  -0.00008  -0.00010  -0.00033  -0.00043   2.07290
   R10        2.08061   0.00007  -0.00009  -0.00002  -0.00010   2.08051
   R11        2.38347  -0.00024  -0.00031  -0.00127  -0.00160   2.38188
   R12        2.55781   0.00026   0.00065   0.00184   0.00252   2.56032
   R13        4.66205   0.00027   0.00357   0.01904   0.02259   4.68464
   R14        2.15864  -0.00194  -0.00568  -0.01905  -0.02471   2.13393
   R15        2.91698   0.00004   0.00006   0.00018   0.00026   2.91725
   R16        2.07163   0.00000   0.00000   0.00006   0.00005   2.07168
   R17        2.07053   0.00000  -0.00001   0.00000   0.00000   2.07053
   R18        2.07332   0.00000   0.00000  -0.00001  -0.00002   2.07330
   R19        2.84551   0.00000  -0.00001  -0.00006  -0.00008   2.84542
   R20        2.07970   0.00000  -0.00005  -0.00002  -0.00007   2.07963
   R21        2.08028  -0.00002  -0.00003  -0.00014  -0.00018   2.08010
   R22        2.61935   0.00008  -0.00005   0.00048   0.00039   2.61974
   R23        2.65800  -0.00008   0.00007  -0.00044  -0.00036   2.65764
   R24        2.65197  -0.00013  -0.00023  -0.00053  -0.00078   2.65119
   R25        2.03501  -0.00003  -0.00006  -0.00022  -0.00028   2.03473
   R26        2.59922   0.00000  -0.00005   0.00001  -0.00002   2.59920
   R27        1.91271   0.00000   0.00001   0.00002   0.00002   1.91273
   R28        2.52889  -0.00008  -0.00001  -0.00024  -0.00026   2.52864
   R29        2.03677   0.00000   0.00002  -0.00002   0.00000   2.03677
   R30        3.99385  -0.00110  -0.00038  -0.01093  -0.01133   3.98253
   R31        2.91505   0.00003   0.00008   0.00022   0.00031   2.91536
   R32        2.07298   0.00000  -0.00002   0.00002   0.00000   2.07298
   R33        2.07240   0.00000  -0.00003  -0.00003  -0.00006   2.07234
   R34        2.07007   0.00001   0.00003   0.00005   0.00009   2.07016
   R35        2.84526   0.00005   0.00008   0.00024   0.00032   2.84558
   R36        2.07959   0.00000  -0.00001   0.00004   0.00004   2.07963
   R37        2.07983   0.00001  -0.00006  -0.00001  -0.00007   2.07977
   R38        2.61985   0.00012  -0.00013   0.00111   0.00098   2.62083
   R39        2.65664  -0.00002   0.00044  -0.00071  -0.00027   2.65637
   R40        2.64364  -0.00009  -0.00002  -0.00121  -0.00123   2.64241
   R41        2.03394  -0.00001   0.00008  -0.00018  -0.00010   2.03383
   R42        2.59381   0.00026  -0.00025   0.00154   0.00129   2.59510
   R43        1.91292  -0.00002  -0.00001   0.00005   0.00004   1.91296
   R44        2.52938  -0.00031   0.00020  -0.00077  -0.00057   2.52881
   R45        2.03753  -0.00010   0.00021  -0.00039  -0.00018   2.03734
   R46        3.75562  -0.00005   0.00548   0.00435   0.00984   3.76546
   R47        1.85425   0.00017  -0.00014   0.00030   0.00016   1.85441
   R48        2.45050   0.00215   0.00812   0.02960   0.03773   2.48823
   R49        3.62337  -0.00097   0.00152  -0.00299  -0.00148   3.62189
   R50        2.39584   0.00012   0.00004  -0.00008  -0.00005   2.39579
   R51        2.58315   0.00000  -0.00007   0.00001  -0.00005   2.58310
   R52        2.86816  -0.00002  -0.00015   0.00009  -0.00006   2.86810
   R53        4.31991   0.00006   0.00725   0.01593   0.02316   4.34307
   R54        2.76379  -0.00011  -0.00053   0.00018  -0.00034   2.76346
   R55        1.91435   0.00001  -0.00001  -0.00011  -0.00012   1.91423
   R56        2.89966  -0.00015  -0.00014  -0.00050  -0.00064   2.89902
   R57        2.07835  -0.00008   0.00017   0.00008   0.00025   2.07860
   R58        2.07095   0.00003  -0.00002  -0.00002  -0.00003   2.07092
   R59        2.41190   0.00025   0.00063   0.00072   0.00134   2.41324
   R60        2.55727  -0.00013  -0.00002   0.00019   0.00017   2.55744
   R61        5.32785  -0.00034  -0.00269  -0.01799  -0.02068   5.30717
   R62        1.91619   0.00003   0.00000   0.00017   0.00017   1.91636
   R63        2.78704  -0.00009  -0.00008  -0.00028  -0.00036   2.78668
   R64        2.06679   0.00001   0.00004   0.00032   0.00035   2.06714
   R65        2.06868  -0.00004  -0.00010  -0.00049  -0.00058   2.06810
   R66        2.07126  -0.00002  -0.00010   0.00001  -0.00010   2.07116
   R67        2.07160   0.00002   0.00000  -0.00004  -0.00004   2.07157
   R68        2.06903  -0.00003   0.00001  -0.00002   0.00000   2.06903
   R69        2.06896   0.00002  -0.00001   0.00010   0.00008   2.06904
   R70        2.08203  -0.00001  -0.00001  -0.00014  -0.00016   2.08188
   R71        2.07503   0.00003  -0.00002   0.00011   0.00008   2.07512
   R72        2.92205  -0.00001  -0.00015   0.00053   0.00038   2.92243
   R73        2.91807  -0.00005   0.00003  -0.00032  -0.00029   2.91778
   R74        2.07942  -0.00004   0.00003  -0.00007  -0.00004   2.07938
   R75        2.07021   0.00004   0.00004  -0.00012  -0.00008   2.07013
   R76        2.88157  -0.00014  -0.00016   0.00092   0.00076   2.88233
   R77        2.41044   0.00041  -0.00027  -0.00038  -0.00066   2.40978
   R78        4.05562  -0.00003   0.00194   0.00188   0.00382   4.05944
   R79        2.56102  -0.00032   0.00047  -0.00133  -0.00086   2.56016
   R80        1.91014  -0.00002   0.00004  -0.00030  -0.00026   1.90988
   R81        1.94047   0.00010   0.00035  -0.00050  -0.00015   1.94032
   R82        2.07460   0.00001   0.00000   0.00001   0.00000   2.07460
   R83        2.07273   0.00000   0.00001   0.00003   0.00004   2.07277
   R84        2.07521   0.00001   0.00000  -0.00002  -0.00002   2.07519
    A1        1.93185   0.00007   0.00026   0.00143   0.00170   1.93354
    A2        1.93950   0.00000  -0.00003  -0.00023  -0.00027   1.93923
    A3        1.93688  -0.00006  -0.00026  -0.00119  -0.00144   1.93544
    A4        1.89499  -0.00003   0.00000  -0.00008  -0.00008   1.89491
    A5        1.88055  -0.00001   0.00001  -0.00024  -0.00021   1.88034
    A6        1.87799   0.00003   0.00002   0.00028   0.00029   1.87829
    A7        1.97261   0.00012   0.00053   0.00124   0.00178   1.97439
    A8        1.91182  -0.00002  -0.00019  -0.00006  -0.00024   1.91159
    A9        1.90893  -0.00001   0.00007   0.00022   0.00028   1.90921
   A10        1.89779  -0.00005  -0.00023  -0.00008  -0.00032   1.89748
   A11        1.89691  -0.00007  -0.00009  -0.00136  -0.00145   1.89546
   A12        1.87312   0.00003  -0.00013  -0.00003  -0.00016   1.87296
   A13        1.97862  -0.00003  -0.00045  -0.00011  -0.00060   1.97802
   A14        1.94439   0.00006   0.00029   0.00057   0.00088   1.94527
   A15        1.91460  -0.00008  -0.00058  -0.00193  -0.00251   1.91209
   A16        1.89519  -0.00006   0.00047   0.00074   0.00122   1.89640
   A17        1.86387   0.00012  -0.00008  -0.00002  -0.00008   1.86379
   A18        1.86187   0.00000   0.00039   0.00079   0.00118   1.86305
   A19        2.15064   0.00014  -0.00003   0.00120   0.00113   2.15177
   A20        2.00119  -0.00025  -0.00013  -0.00157  -0.00167   1.99952
   A21        2.13128   0.00010   0.00018   0.00037   0.00056   2.13184
   A22        1.76069   0.00009  -0.00016  -0.00130  -0.00148   1.75921
   A23        1.91660  -0.00013   0.00072   0.00378   0.00451   1.92112
   A24        1.93848  -0.00001  -0.00012  -0.00019  -0.00031   1.93817
   A25        1.92266   0.00002   0.00018   0.00017   0.00034   1.92300
   A26        1.94024   0.00000  -0.00009   0.00001  -0.00008   1.94016
   A27        1.88884  -0.00001  -0.00009  -0.00031  -0.00040   1.88844
   A28        1.88974   0.00002   0.00012   0.00041   0.00054   1.89028
   A29        1.88210  -0.00001   0.00000  -0.00009  -0.00010   1.88200
   A30        1.96731  -0.00007  -0.00063  -0.00109  -0.00175   1.96556
   A31        1.90356  -0.00001  -0.00009  -0.00047  -0.00055   1.90301
   A32        1.90844   0.00003   0.00019   0.00063   0.00084   1.90928
   A33        1.90701   0.00002   0.00026   0.00030   0.00057   1.90758
   A34        1.91583   0.00004   0.00024   0.00075   0.00100   1.91682
   A35        1.85847  -0.00001   0.00006  -0.00007  -0.00002   1.85845
   A36        2.30981  -0.00018  -0.00086  -0.00192  -0.00282   2.30699
   A37        2.14375   0.00020   0.00082   0.00193   0.00279   2.14655
   A38        1.82947  -0.00002   0.00004  -0.00005  -0.00001   1.82945
   A39        1.91316  -0.00003  -0.00011  -0.00006  -0.00017   1.91300
   A40        2.25891   0.00001  -0.00020  -0.00052  -0.00072   2.25819
   A41        2.11062   0.00003   0.00029   0.00055   0.00083   2.11145
   A42        1.89986   0.00002   0.00000  -0.00003  -0.00003   1.89983
   A43        2.18847   0.00000   0.00008   0.00018   0.00026   2.18873
   A44        2.19463  -0.00002  -0.00009  -0.00017  -0.00026   2.19437
   A45        1.91260  -0.00004  -0.00016   0.00005  -0.00012   1.91248
   A46        2.18135   0.00006   0.00006   0.00046   0.00053   2.18188
   A47        2.18882  -0.00003   0.00010  -0.00050  -0.00039   2.18843
   A48        1.86966   0.00007   0.00023   0.00009   0.00032   1.86998
   A49        2.14501  -0.00028  -0.00052  -0.00127  -0.00186   2.14314
   A50        2.24643   0.00020   0.00034   0.00121   0.00163   2.24806
   A51        1.94175   0.00000  -0.00003   0.00008   0.00005   1.94180
   A52        1.94095   0.00000  -0.00011   0.00006  -0.00006   1.94089
   A53        1.92323  -0.00002   0.00010  -0.00040  -0.00031   1.92292
   A54        1.89056   0.00001   0.00012   0.00038   0.00050   1.89106
   A55        1.88111   0.00001  -0.00003  -0.00002  -0.00005   1.88106
   A56        1.88418   0.00001  -0.00003  -0.00009  -0.00012   1.88406
   A57        1.97191   0.00009  -0.00016  -0.00002  -0.00018   1.97173
   A58        1.90498   0.00000  -0.00004  -0.00052  -0.00057   1.90441
   A59        1.90511  -0.00006  -0.00001   0.00015   0.00014   1.90525
   A60        1.90943  -0.00005   0.00011   0.00013   0.00024   1.90967
   A61        1.91163   0.00002   0.00013   0.00051   0.00064   1.91227
   A62        1.85725   0.00001  -0.00002  -0.00027  -0.00029   1.85697
   A63        2.31523  -0.00002  -0.00073  -0.00058  -0.00132   2.31391
   A64        2.13854   0.00009   0.00053   0.00109   0.00162   2.14017
   A65        1.82940  -0.00006   0.00020  -0.00049  -0.00030   1.82911
   A66        1.90974  -0.00003  -0.00052   0.00149   0.00096   1.91071
   A67        2.25623  -0.00002  -0.00005  -0.00084  -0.00088   2.25535
   A68        2.11709   0.00006   0.00056  -0.00058  -0.00002   2.11707
   A69        1.90220   0.00001   0.00014  -0.00103  -0.00089   1.90131
   A70        2.18912  -0.00001  -0.00005  -0.00019  -0.00024   2.18888
   A71        2.19163   0.00000  -0.00010   0.00134   0.00124   2.19286
   A72        1.90774  -0.00008  -0.00051   0.00155   0.00103   1.90877
   A73        2.19313  -0.00002  -0.00012  -0.00123  -0.00135   2.19178
   A74        2.18215   0.00010   0.00064  -0.00034   0.00030   2.18245
   A75        1.87565   0.00018   0.00069  -0.00145  -0.00076   1.87488
   A76        2.21142  -0.00015   0.00231   0.00494   0.00725   2.21866
   A77        2.19469  -0.00003  -0.00297  -0.00355  -0.00651   2.18818
   A78        1.78954   0.00010   0.00029  -0.00143  -0.00117   1.78837
   A79        1.98810  -0.00020  -0.00159  -0.00850  -0.01012   1.97798
   A80        2.07556  -0.00020  -0.00081   0.00007  -0.00076   2.07479
   A81        1.94886  -0.00021  -0.00023  -0.00044  -0.00064   1.94821
   A82        2.12839   0.00035  -0.00006   0.00053   0.00046   2.12885
   A83        2.11376  -0.00024   0.00002  -0.00051  -0.00049   2.11327
   A84        2.04090  -0.00010   0.00002   0.00003   0.00006   2.04096
   A85        2.37445  -0.00011  -0.00063  -0.00066  -0.00134   2.37311
   A86        2.14005   0.00005  -0.00059   0.00049  -0.00009   2.13996
   A87        2.07148  -0.00002   0.00055  -0.00043   0.00010   2.07158
   A88        2.07091  -0.00002   0.00016   0.00012   0.00026   2.07117
   A89        1.99304   0.00000  -0.00021   0.00068   0.00051   1.99355
   A90        1.90064   0.00001   0.00011   0.00128   0.00139   1.90203
   A91        1.90341   0.00003   0.00010   0.00036   0.00044   1.90385
   A92        1.81665  -0.00008   0.00025  -0.00036  -0.00013   1.81652
   A93        1.93967   0.00006  -0.00026  -0.00103  -0.00130   1.93837
   A94        1.90727  -0.00001   0.00003  -0.00099  -0.00096   1.90631
   A95        2.11420  -0.00030   0.00064  -0.00044   0.00021   2.11440
   A96        2.01553   0.00018  -0.00060   0.00083   0.00023   2.01576
   A97        2.15156   0.00012  -0.00018   0.00009  -0.00009   2.15147
   A98        1.86146   0.00056  -0.00151   0.00066  -0.00087   1.86059
   A99        2.06245  -0.00008  -0.00038  -0.00074  -0.00111   2.06134
   A100       2.15923   0.00018   0.00087   0.00225   0.00312   2.16236
   A101       2.04753  -0.00010  -0.00053  -0.00127  -0.00180   2.04573
   A102       1.89884   0.00000   0.00001   0.00050   0.00050   1.89934
   A103       1.91363   0.00002  -0.00021  -0.00069  -0.00090   1.91273
   A104       1.91516   0.00000   0.00029   0.00051   0.00080   1.91596
   A105       1.89669   0.00000   0.00007  -0.00017  -0.00010   1.89658
   A106       1.91311   0.00003  -0.00048   0.00116   0.00068   1.91379
   A107       1.92610  -0.00006   0.00032  -0.00129  -0.00097   1.92513
   A108       1.90248   0.00006   0.00016  -0.00028  -0.00012   1.90236
   A109       1.90721  -0.00007   0.00008   0.00055   0.00063   1.90784
   A110       1.97649   0.00001  -0.00015   0.00015   0.00000   1.97649
   A111       1.87362   0.00000  -0.00011  -0.00018  -0.00029   1.87333
   A112       1.89502  -0.00003  -0.00002  -0.00024  -0.00026   1.89476
   A113       1.90625   0.00003   0.00003  -0.00002   0.00001   1.90626
   A114       1.83700   0.00003   0.00009   0.00000   0.00010   1.83710
   A115       1.93372  -0.00003   0.00000  -0.00006  -0.00007   1.93366
   A116       1.92177  -0.00004   0.00001  -0.00036  -0.00035   1.92142
   A117       1.87751  -0.00003  -0.00024   0.00020  -0.00004   1.87747
   A118       1.90448   0.00000  -0.00004  -0.00024  -0.00028   1.90420
   A119       1.98284   0.00008   0.00016   0.00044   0.00060   1.98344
   A120       1.92169   0.00003   0.00000  -0.00097  -0.00097   1.92071
   A121       1.92169   0.00004  -0.00006  -0.00031  -0.00038   1.92131
   A122       2.04031  -0.00018  -0.00030  -0.00003  -0.00033   2.03998
   A123       1.85872  -0.00002  -0.00003  -0.00028  -0.00031   1.85841
   A124       1.85324   0.00004   0.00027   0.00189   0.00216   1.85540
   A125       1.85852   0.00010   0.00016  -0.00025  -0.00009   1.85843
   A126       2.36204   0.00256   0.00098   0.00874   0.00973   2.37177
   A127       2.08200  -0.00060  -0.00011   0.00117   0.00107   2.08307
   A128       2.07808  -0.00053  -0.00067  -0.00123  -0.00190   2.07618
   A129       2.12260   0.00113   0.00077  -0.00002   0.00075   2.12335
   A130       2.09645  -0.00005   0.00038   0.00036   0.00071   2.09716
   A131       2.09781  -0.00010   0.00044  -0.00337  -0.00296   2.09485
   A132       2.07869   0.00013   0.00006   0.00187   0.00190   2.08059
   A133       1.93112   0.00000   0.00007  -0.00009  -0.00001   1.93111
   A134       1.93559  -0.00001  -0.00005  -0.00012  -0.00017   1.93542
   A135       1.94889   0.00000  -0.00005  -0.00001  -0.00005   1.94884
   A136       1.88065   0.00001   0.00001   0.00015   0.00016   1.88081
   A137       1.88173   0.00001   0.00003   0.00009   0.00012   1.88185
   A138       1.88334   0.00000  -0.00002  -0.00001  -0.00003   1.88331
   A139       1.75851   0.00009  -0.00227  -0.00598  -0.00824   1.75027
   A140       1.61895   0.00051  -0.00229   0.00120  -0.00113   1.61783
   A141       1.60543  -0.00007   0.00008  -0.00224  -0.00213   1.60330
   A142       1.68793  -0.00004   0.00170   0.00566   0.00734   1.69527
   A143       2.90571  -0.00060   0.00454   0.00475   0.00930   2.91501
   A144       1.49843  -0.00038  -0.00088  -0.00673  -0.00760   1.49083
   A145       1.52534  -0.00042   0.00282   0.00140   0.00421   1.52955
   A146       1.54063   0.00002   0.00063  -0.00338  -0.00275   1.53788
   A147       1.63309   0.00035   0.00044   0.00485   0.00531   1.63839
   A148       1.38198  -0.00018   0.00164   0.00309   0.00476   1.38674
   A149       1.57667  -0.00005   0.00011   0.00523   0.00531   1.58198
   A150       1.41669  -0.00014  -0.00040  -0.00038  -0.00079   1.41590
   A151       1.58565   0.00028  -0.00130  -0.00191  -0.00320   1.58245
   A152       3.00920   0.00007  -0.00074  -0.00121  -0.00197   3.00723
   A153       3.28385  -0.00032   0.00055  -0.00458  -0.00403   3.27982
   A154       3.29336  -0.00011   0.00179   0.00342   0.00521   3.29857
   A155       3.16827   0.00015   0.00467   0.00510   0.00972   3.17799
   A156       3.27136   0.00025   0.00047   0.00338   0.00382   3.27518
   A157       3.21726   0.00038   0.00025   0.01048   0.01075   3.22800
    D1        1.06784  -0.00001   0.00026  -0.00069  -0.00044   1.06740
    D2       -3.09638  -0.00001   0.00019   0.00000   0.00019  -3.09619
    D3       -1.04793   0.00001  -0.00003   0.00006   0.00002  -1.04791
    D4       -1.03921  -0.00001   0.00011  -0.00141  -0.00131  -1.04052
    D5        1.07975  -0.00001   0.00004  -0.00072  -0.00067   1.07908
    D6        3.12819   0.00001  -0.00019  -0.00066  -0.00084   3.12735
    D7       -3.12819   0.00000   0.00028  -0.00082  -0.00054  -3.12873
    D8       -1.00922   0.00000   0.00021  -0.00013   0.00009  -1.00913
    D9        1.03922   0.00001  -0.00002  -0.00007  -0.00008   1.03914
   D10       -1.19544   0.00005  -0.00058   0.00383   0.00326  -1.19217
   D11        0.94853  -0.00001  -0.00007   0.00515   0.00509   0.95362
   D12        3.00606  -0.00003   0.00022   0.00526   0.00550   3.01156
   D13        2.96088   0.00003  -0.00053   0.00314   0.00261   2.96348
   D14       -1.17835  -0.00002  -0.00002   0.00446   0.00444  -1.17391
   D15        0.87919  -0.00004   0.00027   0.00457   0.00484   0.88404
   D16        0.92712   0.00006  -0.00020   0.00396   0.00377   0.93089
   D17        3.07109   0.00000   0.00031   0.00529   0.00560   3.07669
   D18       -1.15456  -0.00001   0.00060   0.00540   0.00600  -1.14856
   D19       -0.52662  -0.00011  -0.00215   0.00064  -0.00150  -0.52812
   D20        2.62786   0.00015  -0.00323  -0.00007  -0.00329   2.62457
   D21       -2.69752  -0.00011  -0.00257  -0.00058  -0.00313  -2.70066
   D22        0.45696   0.00015  -0.00364  -0.00129  -0.00492   0.45204
   D23        1.58392  -0.00015  -0.00321  -0.00185  -0.00506   1.57887
   D24       -1.54478   0.00011  -0.00429  -0.00256  -0.00685  -1.55163
   D25       -3.06282   0.00018  -0.00115   0.00026  -0.00087  -3.06369
   D26        0.06494  -0.00009   0.00000   0.00100   0.00104   0.06598
   D27        3.12507  -0.00007   0.00403   0.00354   0.00763   3.13270
   D28       -0.00380   0.00018   0.00298   0.00283   0.00586   0.00206
   D29       -0.16441   0.00012  -0.00105  -0.00336  -0.00437  -0.16878
   D30       -0.11110   0.00000  -0.00117  -0.00258  -0.00367  -0.11477
   D31        2.07271  -0.00024  -0.00273  -0.01439  -0.01714   2.05557
   D32       -1.03077   0.00001   0.00040   0.00007   0.00046  -1.03031
   D33        1.09055  -0.00002   0.00025  -0.00061  -0.00037   1.09019
   D34        3.11639  -0.00002   0.00038  -0.00061  -0.00023   3.11616
   D35       -3.12331   0.00002   0.00047   0.00047   0.00093  -3.12238
   D36       -1.00199   0.00000   0.00032  -0.00021   0.00011  -1.00188
   D37        1.02384  -0.00001   0.00045  -0.00021   0.00025   1.02409
   D38        1.07462   0.00002   0.00041   0.00047   0.00088   1.07551
   D39       -3.08724   0.00000   0.00026  -0.00021   0.00006  -3.08718
   D40       -1.06141  -0.00001   0.00039  -0.00021   0.00019  -1.06121
   D41       -0.10401   0.00000   0.00156   0.00431   0.00587  -0.09814
   D42        3.01569  -0.00004   0.00144   0.00163   0.00306   3.01875
   D43       -2.22337   0.00004   0.00190   0.00543   0.00733  -2.21604
   D44        0.89632   0.00000   0.00178   0.00274   0.00453   0.90085
   D45        2.02786   0.00002   0.00155   0.00492   0.00646   2.03432
   D46       -1.13563  -0.00002   0.00143   0.00223   0.00366  -1.13197
   D47        3.11750   0.00000  -0.00036  -0.00273  -0.00309   3.11441
   D48        0.01009  -0.00004   0.00042  -0.00170  -0.00128   0.00881
   D49       -0.00506   0.00004  -0.00027  -0.00042  -0.00069  -0.00575
   D50       -3.11246  -0.00001   0.00051   0.00061   0.00112  -3.11135
   D51       -3.11794   0.00003   0.00034   0.00290   0.00325  -3.11469
   D52        0.00210   0.00001   0.00000   0.00161   0.00161   0.00372
   D53        0.00691   0.00000   0.00024   0.00082   0.00106   0.00797
   D54        3.12695  -0.00002  -0.00010  -0.00047  -0.00058   3.12638
   D55        0.00137  -0.00006   0.00020  -0.00014   0.00006   0.00143
   D56       -2.93352  -0.00007  -0.00011  -0.00045  -0.00056  -2.93409
   D57        3.11217  -0.00002  -0.00051  -0.00109  -0.00160   3.11058
   D58        0.17728  -0.00002  -0.00082  -0.00140  -0.00222   0.17506
   D59       -0.00639  -0.00004  -0.00012  -0.00095  -0.00107  -0.00746
   D60        3.10564  -0.00001  -0.00021  -0.00024  -0.00045   3.10518
   D61       -3.12633  -0.00002   0.00022   0.00034   0.00056  -3.12577
   D62       -0.01431   0.00001   0.00013   0.00105   0.00118  -0.01313
   D63        0.00309   0.00006  -0.00004   0.00066   0.00062   0.00371
   D64        2.92202  -0.00001   0.00015   0.00059   0.00073   2.92274
   D65       -3.10877   0.00003   0.00005  -0.00007  -0.00002  -3.10879
   D66       -0.18985  -0.00004   0.00024  -0.00014   0.00009  -0.18976
   D67       -2.00078  -0.00014   0.00005  -0.00404  -0.00396  -2.00474
   D68        1.14384  -0.00011   0.00060  -0.00143  -0.00083   1.14301
   D69        2.77871   0.00026   0.00098   0.00336   0.00433   2.78305
   D70       -0.43854  -0.00012   0.00073  -0.00712  -0.00641  -0.44495
   D71        1.39490  -0.00011  -0.00028  -0.00418  -0.00442   1.39047
   D72       -1.74367  -0.00008   0.00028  -0.00157  -0.00130  -1.74496
   D73       -0.10880   0.00028   0.00065   0.00322   0.00387  -0.10492
   D74        2.95713  -0.00009   0.00040  -0.00726  -0.00688   2.95026
   D75       -1.05744  -0.00002  -0.00005  -0.00252  -0.00257  -1.06001
   D76        3.09727  -0.00001  -0.00005  -0.00230  -0.00235   3.09492
   D77        1.07395   0.00001   0.00001  -0.00177  -0.00177   1.07218
   D78        1.05170  -0.00001   0.00000  -0.00194  -0.00194   1.04977
   D79       -1.07678   0.00000   0.00000  -0.00172  -0.00172  -1.07849
   D80       -3.10010   0.00002   0.00006  -0.00119  -0.00113  -3.10123
   D81        3.14039  -0.00002  -0.00005  -0.00228  -0.00233   3.13806
   D82        1.01191  -0.00001  -0.00005  -0.00206  -0.00211   1.00980
   D83       -1.01141   0.00002   0.00000  -0.00153  -0.00153  -1.01294
   D84        0.08384  -0.00010  -0.00163  -0.00878  -0.01041   0.07343
   D85       -3.06280   0.00004  -0.00213  -0.00231  -0.00444  -3.06724
   D86        2.20982  -0.00009  -0.00172  -0.00936  -0.01108   2.19873
   D87       -0.93682   0.00006  -0.00222  -0.00289  -0.00511  -0.94193
   D88       -2.04389  -0.00010  -0.00160  -0.00932  -0.01093  -2.05482
   D89        1.09267   0.00005  -0.00211  -0.00285  -0.00496   1.08770
   D90       -3.13870  -0.00022   0.00022  -0.00182  -0.00161  -3.14032
   D91       -0.01393   0.00003   0.00023   0.00314   0.00336  -0.01057
   D92        0.00728  -0.00035   0.00066  -0.00747  -0.00681   0.00047
   D93        3.13205  -0.00010   0.00067  -0.00251  -0.00184   3.13022
   D94        3.13643   0.00025  -0.00033   0.00330   0.00296   3.13939
   D95        0.01718   0.00001  -0.00005  -0.00236  -0.00241   0.01477
   D96       -0.00900   0.00036  -0.00072   0.00822   0.00750  -0.00150
   D97       -3.12824   0.00012  -0.00043   0.00256   0.00213  -3.12611
   D98       -0.00296   0.00022  -0.00037   0.00407   0.00371   0.00074
   D99        3.08352   0.00020   0.00005   0.00291   0.00296   3.08648
   D100      -3.12932  -0.00001  -0.00037  -0.00042  -0.00080  -3.13011
   D101      -0.04283  -0.00003   0.00004  -0.00157  -0.00154  -0.04437
   D102       0.00755  -0.00024   0.00052  -0.00603  -0.00551   0.00203
   D103      -3.11506  -0.00020   0.00033  -0.00508  -0.00475  -3.11981
   D104       3.12675   0.00000   0.00023  -0.00038  -0.00015   3.12660
   D105       0.00414   0.00004   0.00004   0.00057   0.00061   0.00476
   D106      -0.00284   0.00002  -0.00010   0.00124   0.00115  -0.00169
   D107      -3.09000   0.00004  -0.00071   0.00205   0.00133  -3.08867
   D108       3.11991  -0.00002   0.00008   0.00029   0.00037   3.12028
   D109       0.03275   0.00000  -0.00053   0.00109   0.00055   0.03330
   D110       0.32776   0.00009  -0.00084   0.00061  -0.00027   0.32749
   D111      -2.82679  -0.00001  -0.00390  -0.01080  -0.01470  -2.84149
   D112       1.92013  -0.00006  -0.00079  -0.00253  -0.00325   1.91688
   D113      -2.94361  -0.00016  -0.00132  -0.00277  -0.00409  -2.94770
   D114      -1.35656   0.00013  -0.00270  -0.00457  -0.00731  -1.36387
   D115      -2.87861   0.00007  -0.00020  -0.00062  -0.00086  -2.87947
   D116       0.25003  -0.00003  -0.00326  -0.01203  -0.01529   0.23474
   D117      -1.28624  -0.00008  -0.00015  -0.00376  -0.00383  -1.29008
   D118       0.13321  -0.00018  -0.00068  -0.00400  -0.00468   0.12853
   D119       1.72026   0.00011  -0.00206  -0.00580  -0.00790   1.71236
   D120       0.11185  -0.00013  -0.00124   0.00008  -0.00110   0.11074
   D121      -2.15404   0.00018   0.00061   0.00668   0.00731  -2.14673
   D122      -0.02841  -0.00017  -0.00275  -0.00845  -0.01119  -0.03959
   D123       3.12592  -0.00008   0.00026   0.00278   0.00305   3.12897
   D124      -1.63696  -0.00015  -0.00278  -0.00653  -0.00924  -1.64619
   D125      -3.03844   0.00008  -0.00240  -0.00545  -0.00782  -3.04626
   D126       1.65994  -0.00021  -0.00106  -0.00251  -0.00359   1.65635
   D127      -2.14154   0.00004  -0.00104   0.00128   0.00024  -2.14130
   D128       1.01279   0.00014   0.00196   0.01251   0.01448   1.02727
   D129       2.53310   0.00006  -0.00108   0.00320   0.00219   2.53529
   D130       1.13161   0.00030  -0.00069   0.00428   0.00360   1.13522
   D131      -0.45319   0.00001   0.00064   0.00722   0.00783  -0.44535
   D132       0.86742  -0.00014  -0.00252  -0.01187  -0.01436   0.85306
   D133      -2.29224  -0.00017  -0.00324  -0.00869  -0.01191  -2.30415
   D134       0.08620   0.00013  -0.00163   0.00210   0.00049   0.08669
   D135      -3.09725   0.00013   0.00123   0.00748   0.00873  -3.08852
   D136      -3.03804   0.00017  -0.00093  -0.00094  -0.00186  -3.03990
   D137       0.06170   0.00017   0.00193   0.00444   0.00638   0.06808
   D138      -1.12404   0.00002   0.00001  -0.00392  -0.00390  -1.12794
   D139       0.91865   0.00002   0.00002  -0.00398  -0.00396   0.91469
   D140       3.04777   0.00001   0.00002  -0.00351  -0.00349   3.04428
   D141       2.00035  -0.00001  -0.00067  -0.00089  -0.00156   1.99878
   D142      -2.24015  -0.00001  -0.00066  -0.00096  -0.00162  -2.24177
   D143      -0.11103  -0.00002  -0.00066  -0.00048  -0.00115  -0.11218
   D144       3.13745  -0.00019   0.00495   0.00781   0.01281  -3.13293
   D145       1.38089  -0.00028   0.00726   0.01381   0.02107   1.40196
   D146      -1.52450   0.00033   0.00269   0.00906   0.01173  -1.51277
   D147      -0.15506   0.00007   0.00424   0.01134   0.01558  -0.13948
   D148      -1.60568   0.00014  -0.00009   0.00147   0.00139  -1.60430
   D149       0.41607   0.00004   0.00017   0.00228   0.00246   0.41853
   D150       2.49606   0.00004   0.00033   0.00204   0.00238   2.49843
   D151       1.57775   0.00014  -0.00296  -0.00389  -0.00685   1.57090
   D152      -2.68368   0.00004  -0.00270  -0.00309  -0.00578  -2.68946
   D153      -0.60370   0.00005  -0.00254  -0.00332  -0.00586  -0.60956
   D154       0.69879  -0.00003   0.00238   0.00139   0.00378   0.70257
   D155      -2.50686  -0.00004   0.00049   0.00949   0.00999  -2.49687
   D156      -1.37132   0.00002   0.00219  -0.00030   0.00190  -1.36943
   D157       1.70621   0.00001   0.00031   0.00780   0.00811   1.71432
   D158       2.86088   0.00005   0.00214   0.00157   0.00372   2.86460
   D159      -0.34477   0.00004   0.00026   0.00967   0.00993  -0.33483
   D160       0.90434   0.00008   0.00035   0.00380   0.00416   0.90850
   D161      -2.16808   0.00009   0.00240  -0.00497  -0.00256  -2.17063
   D162       0.00423   0.00002   0.00078  -0.00628  -0.00550  -0.00127
   D163      -2.95344   0.00007   0.00102  -0.00772  -0.00669  -2.96013
   D164       3.08024  -0.00001  -0.00113   0.00199   0.00087   3.08111
   D165       0.12257   0.00004  -0.00088   0.00056  -0.00033   0.12225
   D166      -2.66481   0.00024  -0.00042   0.00146   0.00103  -2.66378
   D167       0.50452   0.00035  -0.00150  -0.00100  -0.00248   0.50204
   D168      -1.16024  -0.00007  -0.00175  -0.00555  -0.00729  -1.16752
   D169       2.07846   0.00025  -0.00113   0.00473   0.00359   2.08204
   D170      -2.89928   0.00004   0.00353   0.01558   0.01911  -2.88017
   D171      -0.82719   0.00005   0.00349   0.01526   0.01876  -0.80844
   D172       1.29095   0.00000   0.00394   0.01355   0.01749   1.30843
   D173       0.42479   0.00009   0.00376   0.01410   0.01786   0.44265
   D174       2.49687   0.00010   0.00372   0.01379   0.01751   2.51438
   D175      -1.66817   0.00004   0.00417   0.01208   0.01625  -1.65193
   D176       1.07947  -0.00002  -0.00069  -0.00288  -0.00357   1.07590
   D177       3.12376   0.00000  -0.00077  -0.00398  -0.00476   3.11901
   D178      -1.03642   0.00003  -0.00083  -0.00460  -0.00543  -1.04186
   D179      -0.91976  -0.00002  -0.00067  -0.00296  -0.00363  -0.92338
   D180       1.12453   0.00000  -0.00075  -0.00406  -0.00481   1.11972
   D181      -3.03566   0.00003  -0.00081  -0.00468  -0.00549  -3.04114
   D182      -3.02965  -0.00004  -0.00056  -0.00307  -0.00363  -3.03327
   D183      -0.98536  -0.00003  -0.00064  -0.00418  -0.00481  -0.99017
   D184       1.13764   0.00001  -0.00070  -0.00480  -0.00549   1.13215
   D185      -3.06179  -0.00001  -0.00044  -0.00176  -0.00221  -3.06399
   D186      -0.97582  -0.00001  -0.00042  -0.00171  -0.00213  -0.97795
   D187       1.12533  -0.00001  -0.00050  -0.00182  -0.00232   1.12301
   D188      -1.05377   0.00000  -0.00035  -0.00209  -0.00244  -1.05621
   D189       1.03219   0.00000  -0.00032  -0.00204  -0.00236   1.02984
   D190       3.13335   0.00000  -0.00041  -0.00215  -0.00255   3.13080
   D191       1.04091   0.00001  -0.00057  -0.00172  -0.00230   1.03861
   D192       3.12687   0.00001  -0.00054  -0.00167  -0.00221   3.12466
   D193      -1.05516   0.00000  -0.00063  -0.00178  -0.00241  -1.05757
   D194      -2.59767   0.00002   0.00321   0.00203   0.00524  -2.59244
   D195       0.57759  -0.00010   0.00303   0.00457   0.00760   0.58518
   D196       1.53406   0.00007   0.00320   0.00181   0.00501   1.53907
   D197      -1.57387  -0.00005   0.00302   0.00436   0.00737  -1.56650
   D198      -0.44198   0.00003   0.00304   0.00139   0.00444  -0.43754
   D199       2.73328  -0.00009   0.00287   0.00394   0.00680   2.74008
   D200      -3.08758  -0.00027  -0.00150  -0.00914  -0.01064  -3.09821
   D201       0.01946  -0.00018  -0.00134  -0.01178  -0.01311   0.00635
   D202      -3.12777   0.00007  -0.00013   0.01260   0.01248  -3.11530
   D203      -1.37148   0.00017  -0.00235   0.00614   0.00378  -1.36770
   D204       1.53543  -0.00043   0.00214   0.01071   0.01286   1.54829
   D205       0.15339  -0.00025   0.00051   0.00755   0.00805   0.16144
   D206      -0.00994   0.00001  -0.00183  -0.00129  -0.00313  -0.01307
   D207       2.97708  -0.00009   0.00408  -0.00964  -0.00556   2.97152
   D208      -3.11705  -0.00008  -0.00201   0.00129  -0.00072  -3.11777
   D209      -0.13003  -0.00018   0.00390  -0.00706  -0.00315  -0.13318
         Item               Value     Threshold  Converged?
 Maximum Force            0.002564     0.000450     NO 
 RMS     Force            0.000239     0.000300     YES
 Maximum Displacement     0.135144     0.001800     NO 
 RMS     Displacement     0.026376     0.001200     NO 
 Predicted change in Energy=-1.102057D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.576162    1.260326    1.150445
      2          6           0       -6.101555    0.296801    0.065666
      3          6           0       -5.214826   -0.953482   -0.115541
      4          6           0       -3.847451   -0.642453   -0.714386
      5          8           0       -3.642291    0.311997   -1.511651
      6          8           0       -2.859589   -1.486961   -0.331509
      7          6           0       -2.528022    4.899494   -1.530674
      8          6           0       -1.255441    4.908136   -2.404515
      9          6           0       -0.379214    3.707591   -2.163365
     10          6           0       -0.453527    2.669898   -1.247113
     11          7           0        0.757514    3.420831   -2.940206
     12          6           0        1.317050    2.246754   -2.492669
     13          7           0        0.603143    1.773059   -1.464828
     14          6           0        4.596377    3.432179    2.404525
     15          6           0        4.907831    1.932067    2.585396
     16          6           0        3.940023    1.038731    1.855478
     17          6           0        2.880139    1.303409    1.001059
     18          7           0        3.981848   -0.363003    1.952223
     19          6           0        2.977369   -0.893171    1.180334
     20          7           0        2.297861    0.099176    0.593594
     21          1           0       -4.577073    1.633423    0.889381
     22          1           0       -5.519167    0.761651    2.129381
     23          1           0       -6.239484    2.127932    1.257771
     24          1           0       -7.119576   -0.027213    0.323951
     25          1           0       -6.160816    0.825696   -0.893398
     26          1           0       -5.069783   -1.483537    0.833810
     27          1           0       -5.708914   -1.659504   -0.800757
     28          1           0       -3.129621    4.002800   -1.720048
     29          1           0       -3.144305    5.778032   -1.751752
     30          1           0       -2.275736    4.926093   -0.463263
     31          1           0       -1.548383    4.937441   -3.464897
     32          1           0       -0.686239    5.830441   -2.212173
     33          1           0       -1.188107    2.485547   -0.481761
     34          1           0        1.093701    3.977925   -3.715525
     35          1           0        2.181276    1.769372   -2.924988
     36          1           0        4.648370    3.724659    1.348543
     37          1           0        3.596552    3.678044    2.782034
     38          1           0        5.323762    4.038206    2.955635
     39          1           0        4.893286    1.687801    3.658337
     40          1           0        5.931463    1.730796    2.234808
     41          1           0        2.496836    2.251492    0.665573
     42          1           0        4.636927   -0.892989    2.513232
     43          1           0        2.754262   -1.942732    1.075548
     44          8           0       -0.854355   -0.750474   -1.510768
     45          1           0       -1.259953   -0.065101   -2.084120
     46          1           0       -1.886687   -1.194090   -0.824305
     47          6           0        2.763858   -1.990073   -2.382532
     48          8           0        2.166266   -0.897035   -2.147029
     49          7           0        2.102823   -3.186322   -2.404438
     50          6           0        0.650620   -3.286949   -2.264897
     51          6           0        0.168909   -3.479896   -0.821230
     52          8           0        0.711111   -2.846722    0.146200
     53          7           0       -0.896777   -4.299754   -0.667395
     54          1           0        0.194719   -2.334885   -2.574107
     55          1           0        0.283202   -4.090362   -2.913351
     56          1           0        2.636825   -4.034434   -2.551570
     57          1           0       -1.298393   -4.722053   -1.497308
     58          6           0       -1.647099   -4.445271    0.593728
     59          1           0       -2.270232   -5.342214    0.532208
     60          1           0       -0.946397   -4.561997    1.426243
     61          1           0       -2.281696   -3.565667    0.751280
     62          6           0        4.252983   -2.021930   -2.674091
     63          1           0        4.444489   -1.487619   -3.611934
     64          1           0        4.788718   -1.490626   -1.880698
     65          1           0        4.654293   -3.036743   -2.762910
     66          6           0       -1.715649    0.002332    4.664022
     67          1           0       -1.915824   -1.073013    4.795416
     68          1           0       -2.514161    0.514604    5.217004
     69          6           0       -1.843947    0.406875    3.176910
     70          1           0       -2.869056    0.221376    2.822604
     71          1           0       -1.665397    1.481639    3.062694
     72          8           0       -0.519233    0.333928    1.152286
     73          6           0       -0.916192   -0.293237    2.189218
     74          7           0       -0.568980   -1.582877    2.416602
     75          1           0       -0.913314   -2.064572    3.235654
     76          1           0       -0.071725   -2.116199    1.693712
     77          6           0       -0.352472    0.368396    5.289926
     78          1           0       -0.179267    1.451051    5.234325
     79          1           0       -0.316694    0.077648    6.346945
     80          1           0        0.477874   -0.131758    4.773896
     81         29           0        0.690364   -0.129005   -0.561530
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0939853      0.0765052      0.0701289
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5075.4572065955 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33485 LenP2D=  120944.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.48D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999989    0.004742   -0.000416   -0.000246 Ang=   0.55 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1933.48785605     A.U. after   21 cycles
            NFock= 21  Conv=0.32D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33485 LenP2D=  120944.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000182671    0.000010513   -0.000089602
      3        6           0.000105125    0.000219029   -0.000381043
      4        6          -0.000023579   -0.001267122    0.000737356
      5        8           0.000171285    0.000421433   -0.000037322
      6        8          -0.001444806    0.000045527   -0.000431103
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000004453    0.000034961    0.000029564
      9        6          -0.000082465   -0.000064820    0.000201989
     10        6           0.000255322    0.000097128   -0.000238090
     11        7           0.000155085    0.000049820    0.000010208
     12        6          -0.000151051    0.000028899   -0.000114736
     13        7          -0.000460007    0.000640247    0.000359311
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000105131    0.000016416   -0.000027008
     16        6           0.000191134   -0.000113731   -0.000169858
     17        6           0.000141601   -0.000515969    0.000009707
     18        7           0.000128363   -0.000264750   -0.000197057
     19        6           0.000124037    0.000467724    0.000204008
     20        7          -0.000151943    0.001479415   -0.000155597
     21        1           0.000089282    0.000086279   -0.000018680
     22        1          -0.000021894   -0.000005569    0.000021917
     23        1           0.000006766   -0.000044843    0.000044752
     24        1          -0.000055310    0.000049201    0.000003140
     25        1           0.000033265   -0.000070710   -0.000009248
     26        1          -0.000110858   -0.000012359   -0.000034658
     27        1           0.000080032    0.000179543    0.000072386
     28        1          -0.000009736   -0.000005822    0.000024810
     29        1          -0.000019316   -0.000021857   -0.000014767
     30        1           0.000018067    0.000012814   -0.000001687
     31        1          -0.000029607    0.000026183   -0.000041592
     32        1           0.000006945   -0.000020593    0.000012491
     33        1           0.000023279   -0.000007132    0.000075884
     34        1          -0.000017568    0.000006796    0.000009647
     35        1          -0.000004696    0.000028122    0.000033461
     36        1           0.000035632    0.000006704    0.000002000
     37        1           0.000020140   -0.000004003   -0.000006054
     38        1           0.000005699    0.000008279   -0.000000102
     39        1           0.000026664    0.000035411    0.000006256
     40        1          -0.000014769   -0.000000789   -0.000028889
     41        1          -0.000032584   -0.000064871   -0.000000295
     42        1           0.000067898    0.000065215   -0.000098890
     43        1          -0.000040239   -0.000026179   -0.000018159
     44        8          -0.002857049    0.000190376   -0.000017752
     45        1          -0.000024561   -0.000000530   -0.000042833
     46        1           0.003093093    0.000732247    0.001056173
     47        6           0.000196395   -0.000309069    0.000636414
     48        8          -0.000394339   -0.000208632    0.000044065
     49        7           0.000146703    0.000123103    0.000198125
     50        6           0.000164813   -0.000121941   -0.000125983
     51        6          -0.000621580    0.000634707    0.000560105
     52        8           0.000576427   -0.000674513   -0.000505684
     53        7           0.000077793    0.000084256   -0.000051110
     54        1          -0.000148645    0.000059967    0.000013420
     55        1          -0.000034581    0.000011918   -0.000098603
     56        1          -0.000004255    0.000040557   -0.000128735
     57        1           0.000052800   -0.000132939   -0.000037481
     58        6          -0.000003507   -0.000084090   -0.000241865
     59        1          -0.000100493   -0.000071198    0.000002438
     60        1           0.000005297   -0.000063263    0.000119223
     61        1           0.000008168   -0.000068593    0.000068001
     62        6          -0.000045792    0.000016486   -0.000306342
     63        1          -0.000052366    0.000007991   -0.000054177
     64        1           0.000119780    0.000016764    0.000011963
     65        1          -0.000014321    0.000005196   -0.000023304
     66        6          -0.000018933    0.000077972    0.000037637
     67        1          -0.000020679    0.000056164   -0.000052858
     68        1           0.000033402   -0.000005021   -0.000047689
     69        6          -0.000347945   -0.000428794    0.000076316
     70        1          -0.000088813    0.000092295   -0.000111406
     71        1           0.000002371   -0.000051478    0.000049047
     72        8          -0.000480279    0.000395965    0.000161386
     73        6           0.001040550   -0.000457038   -0.000338282
     74        7           0.000072409    0.000784738    0.000025402
     75        1          -0.000002731   -0.000006096    0.000109445
     76        1          -0.000405262   -0.000142125    0.000035105
     77        6          -0.000012004    0.000030663    0.000007627
     78        1          -0.000013483   -0.000009320    0.000001469
     79        1          -0.000003927   -0.000005208   -0.000007416
     80        1          -0.000010673   -0.000005891   -0.000006223
     81       29           0.001291191   -0.001982985   -0.000767876
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003093093 RMS     0.000410661

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001772156 RMS     0.000198306
 Search for a local minimum.
 Step number  11 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    2    5    4    6
                                                      7    8    9   10   11
 DE= -1.63D-04 DEPred=-1.10D-04 R= 1.48D+00
 TightC=F SS=  1.41D+00  RLast= 1.15D-01 DXNew= 6.0000D-01 3.4413D-01
 Trust test= 1.48D+00 RLast= 1.15D-01 DXMaxT set to 3.57D-01
 ITU=  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00228   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00278   0.00347   0.00461   0.00496   0.00547
     Eigenvalues ---    0.00557   0.00689   0.00715   0.00737   0.00880
     Eigenvalues ---    0.00965   0.01105   0.01132   0.01225   0.01285
     Eigenvalues ---    0.01367   0.01392   0.01442   0.01460   0.01576
     Eigenvalues ---    0.01614   0.01664   0.01740   0.01813   0.01830
     Eigenvalues ---    0.01884   0.01932   0.01944   0.01978   0.02124
     Eigenvalues ---    0.02165   0.02208   0.02281   0.02287   0.02318
     Eigenvalues ---    0.02416   0.02452   0.02587   0.02731   0.03014
     Eigenvalues ---    0.03171   0.03261   0.03345   0.03443   0.03544
     Eigenvalues ---    0.03643   0.04003   0.04014   0.04164   0.04363
     Eigenvalues ---    0.04701   0.04710   0.04950   0.05129   0.05243
     Eigenvalues ---    0.05331   0.05364   0.05383   0.05407   0.05412
     Eigenvalues ---    0.05436   0.05453   0.05475   0.05476   0.05527
     Eigenvalues ---    0.05530   0.06144   0.06380   0.06646   0.06906
     Eigenvalues ---    0.07378   0.07483   0.07574   0.07598   0.08320
     Eigenvalues ---    0.08488   0.08695   0.09067   0.09353   0.09407
     Eigenvalues ---    0.09468   0.09615   0.09782   0.10071   0.10148
     Eigenvalues ---    0.10402   0.10806   0.11462   0.11764   0.12228
     Eigenvalues ---    0.12342   0.12833   0.12876   0.12907   0.13250
     Eigenvalues ---    0.13388   0.13520   0.14556   0.15304   0.15640
     Eigenvalues ---    0.15850   0.15987   0.15988   0.15990   0.15994
     Eigenvalues ---    0.15996   0.15997   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16018   0.16025   0.16064
     Eigenvalues ---    0.16075   0.16132   0.17191   0.18095   0.18959
     Eigenvalues ---    0.19883   0.21086   0.21879   0.21890   0.21958
     Eigenvalues ---    0.22084   0.22274   0.22375   0.22419   0.22747
     Eigenvalues ---    0.22988   0.23149   0.23471   0.23509   0.24400
     Eigenvalues ---    0.24690   0.24879   0.24945   0.25014   0.25312
     Eigenvalues ---    0.26075   0.26804   0.27903   0.28005   0.28123
     Eigenvalues ---    0.28162   0.28183   0.28236   0.28326   0.29474
     Eigenvalues ---    0.29740   0.30515   0.30809   0.31685   0.31728
     Eigenvalues ---    0.33509   0.33583   0.33609   0.33623   0.33630
     Eigenvalues ---    0.33633   0.33639   0.33663   0.33751   0.33774
     Eigenvalues ---    0.33899   0.33905   0.33923   0.33947   0.33955
     Eigenvalues ---    0.33967   0.34008   0.34019   0.34029   0.34045
     Eigenvalues ---    0.34061   0.34102   0.34108   0.34128   0.34155
     Eigenvalues ---    0.34171   0.34177   0.34185   0.34270   0.34275
     Eigenvalues ---    0.34316   0.34454   0.35074   0.35216   0.36272
     Eigenvalues ---    0.36310   0.36371   0.36417   0.39341   0.39634
     Eigenvalues ---    0.40006   0.42456   0.42605   0.45292   0.45422
     Eigenvalues ---    0.45448   0.45569   0.45609   0.45623   0.45831
     Eigenvalues ---    0.46067   0.49293   0.49419   0.49479   0.49789
     Eigenvalues ---    0.53663   0.54890   0.55047   0.55407   0.55783
     Eigenvalues ---    0.72500   0.74368   0.75487   0.757431000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-5.66526558D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.48413    0.11641   -0.28083   -0.31100   -0.00871
 Iteration  1 RMS(Cart)=  0.05869546 RMS(Int)=  0.00032122
 Iteration  2 RMS(Cart)=  0.00115733 RMS(Int)=  0.00005743
 Iteration  3 RMS(Cart)=  0.00000019 RMS(Int)=  0.00005743
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383  -0.00006   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00005   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00001   0.00000   0.00000   0.00000   1.76856
    X7        4.76000  -0.00003   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443  -0.00007   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902  -0.00001   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00020   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00005   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00000   0.00000   0.00000   0.00000   4.71564
    R1        2.91604  -0.00001  -0.00024  -0.00018  -0.00047   2.91557
    R2        2.07486  -0.00011   0.00025  -0.00001   0.00025   2.07511
    R3        2.07890   0.00002  -0.00007  -0.00010  -0.00012   2.07878
    R4        2.07376   0.00004  -0.00010   0.00005  -0.00009   2.07367
    R5        2.91676  -0.00002   0.00091   0.00033   0.00128   2.91804
    R6        2.07703  -0.00004   0.00003  -0.00004  -0.00001   2.07703
    R7        2.07272   0.00004  -0.00007   0.00005  -0.00002   2.07270
    R8        2.88149  -0.00007  -0.00015  -0.00074  -0.00089   2.88060
    R9        2.07290  -0.00002  -0.00030  -0.00034  -0.00064   2.07226
   R10        2.08051   0.00010  -0.00025   0.00019  -0.00006   2.08045
   R11        2.38188  -0.00024  -0.00120  -0.00153  -0.00279   2.37909
   R12        2.56032   0.00019   0.00207   0.00229   0.00443   2.56475
   R13        4.68464   0.00024   0.01769   0.02826   0.04587   4.73051
   R14        2.13393  -0.00153  -0.01900  -0.02507  -0.04398   2.08996
   R15        2.91725   0.00003   0.00015   0.00010   0.00033   2.91757
   R16        2.07168  -0.00001   0.00006   0.00003   0.00005   2.07173
   R17        2.07053   0.00001  -0.00001   0.00002   0.00006   2.07059
   R18        2.07330  -0.00001  -0.00002  -0.00003  -0.00009   2.07321
   R19        2.84542  -0.00008   0.00003  -0.00040  -0.00042   2.84501
   R20        2.07963   0.00003  -0.00010   0.00005  -0.00004   2.07959
   R21        2.08010   0.00002  -0.00016  -0.00008  -0.00024   2.07986
   R22        2.61974  -0.00019   0.00038  -0.00007   0.00021   2.61995
   R23        2.65764   0.00005  -0.00023  -0.00025  -0.00045   2.65720
   R24        2.65119   0.00001  -0.00065  -0.00044  -0.00117   2.65002
   R25        2.03473   0.00007  -0.00028  -0.00001  -0.00030   2.03444
   R26        2.59920   0.00006  -0.00015   0.00003  -0.00006   2.59914
   R27        1.91273   0.00000   0.00003   0.00001   0.00004   1.91277
   R28        2.52864   0.00000  -0.00019  -0.00011  -0.00030   2.52834
   R29        2.03677   0.00000   0.00000   0.00000   0.00000   2.03677
   R30        3.98253  -0.00095  -0.00790  -0.01491  -0.02287   3.95966
   R31        2.91536   0.00001   0.00027   0.00028   0.00058   2.91594
   R32        2.07298  -0.00001  -0.00001  -0.00001  -0.00004   2.07294
   R33        2.07234   0.00002  -0.00008  -0.00002  -0.00007   2.07227
   R34        2.07016  -0.00001   0.00010   0.00007   0.00014   2.07030
   R35        2.84558  -0.00002   0.00039  -0.00010   0.00032   2.84590
   R36        2.07963   0.00002   0.00004   0.00008   0.00012   2.07975
   R37        2.07977   0.00002  -0.00013   0.00002  -0.00010   2.07966
   R38        2.62083  -0.00028   0.00076  -0.00003   0.00074   2.62157
   R39        2.65637   0.00013   0.00010  -0.00010   0.00001   2.65638
   R40        2.64241   0.00029  -0.00084  -0.00052  -0.00132   2.64109
   R41        2.03383   0.00005  -0.00002   0.00004   0.00002   2.03385
   R42        2.59510  -0.00016   0.00079   0.00085   0.00164   2.59674
   R43        1.91296  -0.00007   0.00004  -0.00010  -0.00006   1.91291
   R44        2.52881  -0.00009  -0.00031  -0.00048  -0.00080   2.52801
   R45        2.03734  -0.00003   0.00001  -0.00017  -0.00017   2.03718
   R46        3.76546  -0.00072   0.01303   0.00249   0.01554   3.78100
   R47        1.85441   0.00004   0.00013  -0.00002   0.00014   1.85456
   R48        2.48823   0.00177   0.02969   0.03755   0.06732   2.55555
   R49        3.62189  -0.00115   0.00116  -0.00468  -0.00349   3.61840
   R50        2.39579  -0.00012  -0.00004  -0.00033  -0.00038   2.39540
   R51        2.58310   0.00027  -0.00010   0.00032   0.00025   2.58335
   R52        2.86810   0.00005  -0.00014   0.00015   0.00002   2.86812
   R53        4.34307  -0.00011   0.01920   0.01862   0.03778   4.38085
   R54        2.76346  -0.00012  -0.00044  -0.00038  -0.00076   2.76270
   R55        1.91423   0.00005  -0.00012   0.00001  -0.00010   1.91412
   R56        2.89902   0.00005  -0.00048  -0.00011  -0.00057   2.89845
   R57        2.07860  -0.00012   0.00035  -0.00013   0.00023   2.07882
   R58        2.07092   0.00006  -0.00009   0.00015   0.00006   2.07098
   R59        2.41324  -0.00040   0.00126   0.00044   0.00167   2.41492
   R60        2.55744  -0.00019   0.00024  -0.00003   0.00021   2.55764
   R61        5.30717  -0.00057  -0.01797  -0.03026  -0.04825   5.25892
   R62        1.91636   0.00000   0.00013   0.00012   0.00025   1.91661
   R63        2.78668  -0.00012  -0.00017  -0.00055  -0.00073   2.78595
   R64        2.06714  -0.00012   0.00032  -0.00003   0.00030   2.06744
   R65        2.06810   0.00008  -0.00051  -0.00022  -0.00073   2.06737
   R66        2.07116   0.00007  -0.00013   0.00024   0.00010   2.07126
   R67        2.07157   0.00005  -0.00006   0.00011   0.00005   2.07162
   R68        2.06903  -0.00006   0.00005  -0.00014  -0.00010   2.06893
   R69        2.06904   0.00001   0.00004   0.00010   0.00014   2.06918
   R70        2.08188   0.00005  -0.00015   0.00002  -0.00013   2.08174
   R71        2.07512   0.00000   0.00002   0.00007   0.00009   2.07521
   R72        2.92243  -0.00003   0.00023   0.00038   0.00060   2.92304
   R73        2.91778   0.00003  -0.00016  -0.00010  -0.00026   2.91752
   R74        2.07938  -0.00003   0.00003  -0.00012  -0.00009   2.07929
   R75        2.07013   0.00005  -0.00006   0.00000  -0.00006   2.07007
   R76        2.88233  -0.00022   0.00065   0.00025   0.00090   2.88323
   R77        2.40978  -0.00014  -0.00080  -0.00123  -0.00203   2.40775
   R78        4.05944  -0.00027   0.00238   0.00007   0.00244   4.06188
   R79        2.56016   0.00072  -0.00034   0.00070   0.00036   2.56052
   R80        1.90988   0.00008  -0.00020  -0.00006  -0.00025   1.90962
   R81        1.94032   0.00011   0.00014  -0.00041  -0.00027   1.94005
   R82        2.07460   0.00001   0.00000   0.00003   0.00003   2.07463
   R83        2.07277  -0.00001   0.00003   0.00000   0.00003   2.07280
   R84        2.07519   0.00001  -0.00004   0.00000  -0.00004   2.07514
    A1        1.93354  -0.00011   0.00135   0.00054   0.00190   1.93544
    A2        1.93923   0.00003  -0.00024  -0.00006  -0.00031   1.93892
    A3        1.93544   0.00008  -0.00129  -0.00040  -0.00165   1.93379
    A4        1.89491   0.00001   0.00013  -0.00024  -0.00016   1.89475
    A5        1.88034   0.00002  -0.00015  -0.00008  -0.00021   1.88013
    A6        1.87829  -0.00004   0.00019   0.00023   0.00041   1.87870
    A7        1.97439   0.00010   0.00190   0.00127   0.00329   1.97768
    A8        1.91159  -0.00001  -0.00073  -0.00027  -0.00103   1.91056
    A9        1.90921  -0.00006   0.00047   0.00025   0.00066   1.90987
   A10        1.89748  -0.00009  -0.00056  -0.00088  -0.00147   1.89601
   A11        1.89546   0.00004  -0.00091  -0.00036  -0.00131   1.89415
   A12        1.87296   0.00002  -0.00028  -0.00007  -0.00034   1.87262
   A13        1.97802   0.00007   0.00002  -0.00040  -0.00038   1.97763
   A14        1.94527   0.00007   0.00092   0.00071   0.00167   1.94694
   A15        1.91209  -0.00003  -0.00265  -0.00099  -0.00369   1.90840
   A16        1.89640  -0.00014   0.00179  -0.00041   0.00136   1.89777
   A17        1.86379   0.00006  -0.00109   0.00087  -0.00022   1.86357
   A18        1.86305  -0.00004   0.00101   0.00026   0.00127   1.86432
   A19        2.15177   0.00025   0.00079   0.00191   0.00259   2.15436
   A20        1.99952  -0.00025  -0.00126  -0.00222  -0.00341   1.99611
   A21        2.13184   0.00001   0.00060   0.00016   0.00071   2.13255
   A22        1.75921   0.00014  -0.00111  -0.00103  -0.00224   1.75698
   A23        1.92112  -0.00020   0.00450   0.00157   0.00612   1.92724
   A24        1.93817   0.00002  -0.00031  -0.00006  -0.00038   1.93780
   A25        1.92300  -0.00005   0.00044  -0.00005   0.00034   1.92334
   A26        1.94016   0.00003  -0.00015   0.00011  -0.00003   1.94013
   A27        1.88844   0.00002  -0.00037  -0.00013  -0.00051   1.88793
   A28        1.89028  -0.00003   0.00047   0.00017   0.00070   1.89098
   A29        1.88200   0.00001  -0.00008  -0.00004  -0.00013   1.88187
   A30        1.96556  -0.00004  -0.00147  -0.00155  -0.00318   1.96238
   A31        1.90301   0.00003  -0.00054  -0.00004  -0.00052   1.90249
   A32        1.90928   0.00001   0.00066   0.00060   0.00130   1.91058
   A33        1.90758  -0.00003   0.00063   0.00013   0.00079   1.90837
   A34        1.91682   0.00003   0.00082   0.00084   0.00170   1.91853
   A35        1.85845   0.00000  -0.00003   0.00010   0.00006   1.85851
   A36        2.30699  -0.00008  -0.00240  -0.00228  -0.00485   2.30213
   A37        2.14655   0.00006   0.00232   0.00219   0.00468   2.15123
   A38        1.82945   0.00002   0.00005   0.00002   0.00008   1.82953
   A39        1.91300  -0.00003  -0.00025  -0.00027  -0.00048   1.91252
   A40        2.25819   0.00002  -0.00059  -0.00047  -0.00109   2.25710
   A41        2.11145   0.00001   0.00076   0.00078   0.00152   2.11297
   A42        1.89983   0.00006  -0.00007   0.00026   0.00017   1.90000
   A43        2.18873  -0.00001   0.00026   0.00018   0.00045   2.18918
   A44        2.19437  -0.00004  -0.00022  -0.00044  -0.00065   2.19372
   A45        1.91248  -0.00017  -0.00006  -0.00057  -0.00068   1.91180
   A46        2.18188   0.00013   0.00033   0.00091   0.00127   2.18314
   A47        2.18843   0.00004  -0.00028  -0.00032  -0.00057   2.18786
   A48        1.86998   0.00012   0.00032   0.00056   0.00091   1.87089
   A49        2.14314  -0.00040  -0.00124  -0.00237  -0.00388   2.13926
   A50        2.24806   0.00027   0.00122   0.00161   0.00306   2.25112
   A51        1.94180   0.00000   0.00001   0.00007   0.00008   1.94187
   A52        1.94089   0.00000  -0.00014  -0.00004  -0.00021   1.94068
   A53        1.92292   0.00000  -0.00013  -0.00024  -0.00036   1.92256
   A54        1.89106  -0.00002   0.00047   0.00015   0.00061   1.89167
   A55        1.88106   0.00001  -0.00010   0.00015   0.00009   1.88114
   A56        1.88406   0.00000  -0.00011  -0.00008  -0.00019   1.88387
   A57        1.97173   0.00025  -0.00008   0.00013   0.00012   1.97185
   A58        1.90441  -0.00001  -0.00049  -0.00006  -0.00055   1.90386
   A59        1.90525  -0.00011   0.00003  -0.00011  -0.00012   1.90513
   A60        1.90967  -0.00010   0.00045   0.00012   0.00055   1.91022
   A61        1.91227  -0.00008   0.00037   0.00000   0.00036   1.91263
   A62        1.85697   0.00004  -0.00031  -0.00009  -0.00039   1.85658
   A63        2.31391   0.00018  -0.00135  -0.00086  -0.00216   2.31175
   A64        2.14017  -0.00020   0.00141   0.00107   0.00245   2.14262
   A65        1.82911   0.00002  -0.00006  -0.00021  -0.00029   1.82881
   A66        1.91071  -0.00028   0.00037   0.00007   0.00045   1.91115
   A67        2.25535   0.00009  -0.00067  -0.00062  -0.00129   2.25406
   A68        2.11707   0.00020   0.00029   0.00058   0.00086   2.11793
   A69        1.90131   0.00028  -0.00068   0.00018  -0.00049   1.90082
   A70        2.18888  -0.00003  -0.00022  -0.00006  -0.00029   2.18859
   A71        2.19286  -0.00025   0.00088  -0.00008   0.00079   2.19365
   A72        1.90877  -0.00040   0.00060  -0.00060   0.00000   1.90878
   A73        2.19178   0.00019  -0.00111  -0.00020  -0.00132   2.19046
   A74        2.18245   0.00021   0.00052   0.00086   0.00138   2.18383
   A75        1.87488   0.00038  -0.00023   0.00056   0.00032   1.87521
   A76        2.21866  -0.00069   0.00634   0.00267   0.00903   2.22769
   A77        2.18818   0.00031  -0.00606  -0.00321  -0.00929   2.17889
   A78        1.78837  -0.00010  -0.00018  -0.00434  -0.00469   1.78368
   A79        1.97798   0.00017  -0.00756  -0.00735  -0.01503   1.96295
   A80        2.07479  -0.00020  -0.00035  -0.00153  -0.00195   2.07284
   A81        1.94821  -0.00014  -0.00022  -0.00206  -0.00208   1.94613
   A82        2.12885   0.00013  -0.00001   0.00006   0.00002   2.12887
   A83        2.11327   0.00001  -0.00029   0.00015  -0.00013   2.11315
   A84        2.04096  -0.00014   0.00035  -0.00027   0.00009   2.04105
   A85        2.37311  -0.00021  -0.00135  -0.00235  -0.00398   2.36913
   A86        2.13996  -0.00006  -0.00009  -0.00047  -0.00055   2.13941
   A87        2.07158   0.00004   0.00032   0.00021   0.00047   2.07205
   A88        2.07117   0.00001   0.00013   0.00028   0.00034   2.07151
   A89        1.99355   0.00001  -0.00006   0.00052   0.00059   1.99414
   A90        1.90203  -0.00015   0.00131  -0.00022   0.00106   1.90310
   A91        1.90385   0.00000   0.00019   0.00036   0.00049   1.90434
   A92        1.81652   0.00003   0.00051  -0.00052  -0.00008   1.81644
   A93        1.93837   0.00009  -0.00133   0.00046  -0.00088   1.93749
   A94        1.90631   0.00001  -0.00057  -0.00072  -0.00128   1.90503
   A95        2.11440  -0.00012  -0.00007   0.00024   0.00010   2.11450
   A96        2.01576   0.00015   0.00009   0.00037   0.00048   2.01624
   A97        2.15147  -0.00004   0.00021  -0.00118  -0.00096   2.15052
   A98        1.86059   0.00024  -0.00201   0.00058  -0.00162   1.85897
   A99        2.06134   0.00013  -0.00088  -0.00070  -0.00159   2.05976
   A100       2.16236  -0.00033   0.00292   0.00032   0.00324   2.16560
   A101       2.04573   0.00018  -0.00165  -0.00077  -0.00243   2.04330
   A102       1.89934  -0.00004   0.00035   0.00031   0.00065   1.89999
   A103       1.91273   0.00009  -0.00097  -0.00028  -0.00125   1.91148
   A104       1.91596   0.00003   0.00090   0.00088   0.00179   1.91774
   A105       1.89658  -0.00001  -0.00012  -0.00016  -0.00028   1.89630
   A106       1.91379   0.00003   0.00019   0.00109   0.00127   1.91507
   A107       1.92513  -0.00010  -0.00036  -0.00182  -0.00218   1.92295
   A108       1.90236   0.00009  -0.00021   0.00038   0.00017   1.90252
   A109       1.90784  -0.00017   0.00078  -0.00048   0.00030   1.90814
   A110       1.97649   0.00003  -0.00010   0.00023   0.00013   1.97662
   A111       1.87333   0.00004  -0.00030   0.00010  -0.00021   1.87312
   A112       1.89476  -0.00005  -0.00020  -0.00035  -0.00055   1.89422
   A113       1.90626   0.00005   0.00001   0.00012   0.00013   1.90639
   A114       1.83710   0.00002   0.00001   0.00024   0.00024   1.83734
   A115       1.93366  -0.00004   0.00008  -0.00055  -0.00046   1.93319
   A116       1.92142   0.00000  -0.00001  -0.00028  -0.00029   1.92113
   A117       1.87747  -0.00003  -0.00029  -0.00005  -0.00034   1.87713
   A118       1.90420   0.00004  -0.00042   0.00029  -0.00012   1.90408
   A119       1.98344   0.00002   0.00056   0.00037   0.00093   1.98437
   A120       1.92071   0.00012  -0.00070  -0.00093  -0.00164   1.91908
   A121       1.92131   0.00006  -0.00060   0.00073   0.00013   1.92144
   A122       2.03998  -0.00025  -0.00011  -0.00118  -0.00129   2.03869
   A123       1.85841  -0.00001  -0.00045   0.00048   0.00003   1.85844
   A124       1.85540  -0.00007   0.00221  -0.00013   0.00208   1.85748
   A125       1.85843   0.00016  -0.00030   0.00120   0.00090   1.85933
   A126       2.37177   0.00014   0.00473   0.00369   0.00842   2.38019
   A127       2.08307  -0.00002   0.00142   0.00295   0.00436   2.08743
   A128       2.07618   0.00017  -0.00111   0.00058  -0.00054   2.07564
   A129       2.12335  -0.00014  -0.00047  -0.00326  -0.00374   2.11961
   A130       2.09716   0.00003   0.00103   0.00199   0.00298   2.10014
   A131       2.09485  -0.00008  -0.00222  -0.00297  -0.00523   2.08962
   A132       2.08059   0.00010   0.00147   0.00296   0.00439   2.08498
   A133       1.93111   0.00001   0.00003   0.00003   0.00007   1.93118
   A134       1.93542   0.00000  -0.00018  -0.00007  -0.00024   1.93518
   A135       1.94884   0.00000  -0.00004   0.00000  -0.00003   1.94881
   A136       1.88081  -0.00001   0.00010   0.00009   0.00019   1.88100
   A137       1.88185  -0.00001   0.00012  -0.00004   0.00008   1.88193
   A138       1.88331   0.00000  -0.00002  -0.00002  -0.00004   1.88327
   A139       1.75027   0.00033  -0.00673  -0.00546  -0.01217   1.73809
   A140       1.61783   0.00059  -0.00100   0.00226   0.00116   1.61899
   A141       1.60330  -0.00002  -0.00085  -0.00104  -0.00188   1.60142
   A142       1.69527   0.00016   0.00661   0.00853   0.01506   1.71033
   A143       2.91501  -0.00092   0.00769   0.00312   0.01080   2.92581
   A144       1.49083  -0.00028  -0.00532  -0.00831  -0.01341   1.47742
   A145       1.52955  -0.00032   0.00341   0.00252   0.00593   1.53548
   A146       1.53788   0.00008  -0.00180  -0.00316  -0.00500   1.53287
   A147       1.63839   0.00022   0.00316   0.00573   0.00908   1.64747
   A148       1.38674  -0.00059   0.00395   0.00027   0.00434   1.39109
   A149       1.58198  -0.00019   0.00376   0.00459   0.00821   1.59019
   A150       1.41590   0.00011  -0.00048   0.00127   0.00070   1.41660
   A151       1.58245  -0.00022  -0.00449  -0.00740  -0.01190   1.57055
   A152       3.00723   0.00031  -0.00346   0.00564   0.00211   3.00934
   A153       3.27982   0.00001  -0.00331  -0.00294  -0.00624   3.27358
   A154       3.29857   0.00014   0.00576   0.00749   0.01318   3.31175
   A155       3.17799  -0.00027   0.00172  -0.00757  -0.00585   3.17215
   A156       3.27518  -0.00005   0.00193   0.00080   0.00266   3.27784
   A157       3.22800   0.00013   0.00710   0.01111   0.01825   3.24625
    D1        1.06740   0.00003   0.00088  -0.00009   0.00075   1.06815
    D2       -3.09619  -0.00003   0.00093  -0.00055   0.00036  -3.09583
    D3       -1.04791  -0.00004   0.00044  -0.00065  -0.00027  -1.04818
    D4       -1.04052   0.00007  -0.00004  -0.00010  -0.00013  -1.04065
    D5        1.07908   0.00001   0.00001  -0.00057  -0.00052   1.07856
    D6        3.12735  -0.00001  -0.00048  -0.00067  -0.00114   3.12621
    D7       -3.12873   0.00004   0.00073  -0.00009   0.00065  -3.12808
    D8       -1.00913  -0.00002   0.00078  -0.00055   0.00026  -1.00887
    D9        1.03914  -0.00004   0.00029  -0.00065  -0.00036   1.03878
   D10       -1.19217   0.00003  -0.00486   0.00174  -0.00311  -1.19529
   D11        0.95362  -0.00004  -0.00178   0.00144  -0.00031   0.95332
   D12        3.01156  -0.00006  -0.00165   0.00158  -0.00005   3.01152
   D13        2.96348   0.00005  -0.00480   0.00187  -0.00294   2.96054
   D14       -1.17391  -0.00002  -0.00172   0.00158  -0.00013  -1.17404
   D15        0.88404  -0.00005  -0.00159   0.00171   0.00012   0.88416
   D16        0.93089   0.00006  -0.00366   0.00263  -0.00103   0.92987
   D17        3.07669  -0.00002  -0.00058   0.00234   0.00178   3.07847
   D18       -1.14856  -0.00004  -0.00045   0.00247   0.00204  -1.14652
   D19       -0.52812  -0.00014   0.00181  -0.00169   0.00019  -0.52793
   D20        2.62457   0.00025  -0.00609   0.01420   0.00821   2.63278
   D21       -2.70066  -0.00018  -0.00074  -0.00202  -0.00274  -2.70340
   D22        0.45204   0.00021  -0.00863   0.01386   0.00527   0.45731
   D23        1.57887  -0.00010  -0.00223  -0.00257  -0.00478   1.57408
   D24       -1.55163   0.00029  -0.01013   0.01332   0.00324  -1.54839
   D25       -3.06369   0.00026  -0.00573   0.00822   0.00251  -3.06119
   D26        0.06598  -0.00016   0.00272  -0.00886  -0.00615   0.05983
   D27        3.13270  -0.00037   0.00570  -0.01004  -0.00441   3.12829
   D28        0.00206   0.00001  -0.00210   0.00563   0.00348   0.00554
   D29       -0.16878   0.00016  -0.00114   0.00415   0.00300  -0.16578
   D30       -0.11477  -0.00002   0.00174  -0.00521  -0.00348  -0.11825
   D31        2.05557   0.00004  -0.00920  -0.01965  -0.02880   2.02677
   D32       -1.03031   0.00002   0.00057   0.00067   0.00120  -1.02911
   D33        1.09019  -0.00002   0.00002  -0.00022  -0.00025   1.08994
   D34        3.11616   0.00000   0.00005   0.00022   0.00025   3.11641
   D35       -3.12238   0.00001   0.00095   0.00090   0.00186  -3.12052
   D36       -1.00188  -0.00002   0.00040   0.00002   0.00041  -1.00147
   D37        1.02409   0.00000   0.00043   0.00045   0.00091   1.02500
   D38        1.07551   0.00002   0.00086   0.00092   0.00181   1.07732
   D39       -3.08718  -0.00002   0.00031   0.00004   0.00036  -3.08682
   D40       -1.06121   0.00000   0.00034   0.00047   0.00086  -1.06035
   D41       -0.09814   0.00000   0.00479   0.00512   0.00992  -0.08822
   D42        3.01875  -0.00004   0.00346   0.00099   0.00447   3.02322
   D43       -2.21604   0.00001   0.00601   0.00611   0.01213  -2.20391
   D44        0.90085  -0.00004   0.00468   0.00198   0.00668   0.90753
   D45        2.03432   0.00001   0.00521   0.00544   0.01063   2.04495
   D46       -1.13197  -0.00004   0.00388   0.00130   0.00517  -1.12680
   D47        3.11441   0.00000  -0.00293  -0.00157  -0.00448   3.10993
   D48        0.00881  -0.00005  -0.00022  -0.00288  -0.00309   0.00572
   D49       -0.00575   0.00004  -0.00181   0.00198   0.00017  -0.00558
   D50       -3.11135  -0.00001   0.00090   0.00068   0.00156  -3.10978
   D51       -3.11469   0.00002   0.00230   0.00230   0.00462  -3.11007
   D52        0.00372   0.00002   0.00101   0.00206   0.00308   0.00680
   D53        0.00797  -0.00002   0.00125  -0.00091   0.00034   0.00830
   D54        3.12638  -0.00002  -0.00005  -0.00114  -0.00120   3.12518
   D55        0.00143  -0.00005   0.00173  -0.00236  -0.00063   0.00081
   D56       -2.93409  -0.00005   0.00020  -0.00169  -0.00152  -2.93561
   D57        3.11058   0.00000  -0.00074  -0.00122  -0.00194   3.10863
   D58        0.17506   0.00000  -0.00227  -0.00055  -0.00284   0.17222
   D59       -0.00746  -0.00001  -0.00021  -0.00054  -0.00075  -0.00820
   D60        3.10518  -0.00001  -0.00041   0.00041  -0.00001   3.10517
   D61       -3.12577  -0.00001   0.00108  -0.00031   0.00078  -3.12499
   D62       -0.01313  -0.00001   0.00088   0.00063   0.00151  -0.01162
   D63        0.00371   0.00003  -0.00091   0.00175   0.00083   0.00454
   D64        2.92274  -0.00007   0.00034   0.00039   0.00069   2.92343
   D65       -3.10879   0.00003  -0.00073   0.00078   0.00006  -3.10874
   D66       -0.18976  -0.00007   0.00052  -0.00059  -0.00009  -0.18985
   D67       -2.00474  -0.00018  -0.00177  -0.00798  -0.00945  -2.01419
   D68        1.14301  -0.00015   0.00086  -0.00502  -0.00434   1.13867
   D69        2.78305   0.00010   0.00394   0.00076   0.00470   2.78775
   D70       -0.44495  -0.00003  -0.00315  -0.01035  -0.01355  -0.45851
   D71        1.39047  -0.00014  -0.00344  -0.00686  -0.01000   1.38047
   D72       -1.74496  -0.00010  -0.00081  -0.00390  -0.00489  -1.74985
   D73       -0.10492   0.00014   0.00228   0.00188   0.00415  -0.10077
   D74        2.95026   0.00001  -0.00482  -0.00923  -0.01410   2.93616
   D75       -1.06001   0.00003  -0.00178   0.00067  -0.00107  -1.06108
   D76        3.09492   0.00000  -0.00195   0.00048  -0.00145   3.09346
   D77        1.07218   0.00002  -0.00133   0.00068  -0.00062   1.07156
   D78        1.04977   0.00001  -0.00126   0.00088  -0.00038   1.04939
   D79       -1.07849  -0.00002  -0.00143   0.00069  -0.00076  -1.07926
   D80       -3.10123   0.00000  -0.00081   0.00089   0.00007  -3.10116
   D81        3.13806   0.00001  -0.00158   0.00060  -0.00099   3.13707
   D82        1.00980  -0.00002  -0.00175   0.00041  -0.00137   1.00842
   D83       -1.01294   0.00000  -0.00113   0.00061  -0.00054  -1.01348
   D84        0.07343  -0.00004  -0.00548  -0.00858  -0.01409   0.05934
   D85       -3.06724  -0.00008  -0.00656  -0.00777  -0.01438  -3.08162
   D86        2.19873   0.00004  -0.00584  -0.00849  -0.01433   2.18441
   D87       -0.94193   0.00000  -0.00692  -0.00768  -0.01462  -0.95655
   D88       -2.05482  -0.00002  -0.00574  -0.00853  -0.01428  -2.06909
   D89        1.08770  -0.00005  -0.00682  -0.00772  -0.01457   1.07314
   D90       -3.14032  -0.00010   0.00254  -0.00123   0.00127  -3.13905
   D91       -0.01057   0.00001   0.00135   0.00192   0.00327  -0.00730
   D92        0.00047  -0.00007   0.00348  -0.00194   0.00152   0.00199
   D93        3.13022   0.00004   0.00230   0.00121   0.00352   3.13374
   D94        3.13939   0.00005  -0.00230   0.00011  -0.00215   3.13724
   D95        0.01477   0.00002  -0.00148  -0.00156  -0.00303   0.01174
   D96       -0.00150   0.00002  -0.00312   0.00073  -0.00237  -0.00386
   D97       -3.12611  -0.00001  -0.00230  -0.00095  -0.00325  -3.12936
   D98        0.00074   0.00009  -0.00262   0.00248  -0.00012   0.00062
   D99        3.08648   0.00012  -0.00201   0.00266   0.00071   3.08719
   D100      -3.13011  -0.00001  -0.00154  -0.00037  -0.00192  -3.13203
   D101      -0.04437   0.00002  -0.00093  -0.00018  -0.00109  -0.04546
   D102       0.00203   0.00003   0.00162   0.00079   0.00240   0.00443
   D103      -3.11981  -0.00004   0.00073  -0.00234  -0.00162  -3.12143
   D104       3.12660   0.00007   0.00079   0.00248   0.00328   3.12987
   D105       0.00476  -0.00001  -0.00010  -0.00066  -0.00075   0.00401
   D106      -0.00169  -0.00007   0.00059  -0.00198  -0.00140  -0.00309
   D107      -3.08867  -0.00006  -0.00052  -0.00240  -0.00293  -3.09160
   D108       3.12028   0.00000   0.00144   0.00112   0.00256   3.12285
   D109       0.03330   0.00001   0.00034   0.00070   0.00104   0.03434
   D110       0.32749   0.00000  -0.00237  -0.00458  -0.00706   0.32043
   D111      -2.84149  -0.00005  -0.01407  -0.01813  -0.03227  -2.87375
   D112       1.91688  -0.00009  -0.00375  -0.00672  -0.01028   1.90660
   D113      -2.94770   0.00005  -0.00429  -0.00538  -0.00972  -2.95742
   D114      -1.36387  -0.00017  -0.00883  -0.01274  -0.02165  -1.38552
   D115      -2.87947   0.00003  -0.00137  -0.00420  -0.00567  -2.88514
   D116       0.23474  -0.00002  -0.01307  -0.01775  -0.03087   0.20387
   D117      -1.29008  -0.00006  -0.00276  -0.00634  -0.00889  -1.29896
   D118       0.12853   0.00008  -0.00329  -0.00500  -0.00833   0.12021
   D119       1.71236  -0.00014  -0.00783  -0.01236  -0.02026   1.69210
   D120       0.11074   0.00004  -0.00111   0.00345   0.00229   0.11303
   D121      -2.14673   0.00027   0.00441   0.01329   0.01744  -2.12929
   D122      -0.03959  -0.00008  -0.00828  -0.01088  -0.01907  -0.05866
   D123       3.12897  -0.00003   0.00324   0.00250   0.00587   3.13484
   D124      -1.64619  -0.00011  -0.00752  -0.01027  -0.01773  -1.66392
   D125      -3.04626  -0.00011  -0.00677  -0.01045  -0.01710  -3.06336
   D126       1.65635   0.00008  -0.00150  -0.00208  -0.00355   1.65280
   D127      -2.14130   0.00009  -0.00089   0.00307   0.00220  -2.13910
   D128       1.02727   0.00013   0.01064   0.01644   0.02714   1.05441
   D129       2.53529   0.00005  -0.00012   0.00367   0.00354   2.53883
   D130       1.13522   0.00005   0.00063   0.00349   0.00417   1.13939
   D131      -0.44535   0.00024   0.00590   0.01187   0.01772  -0.42764
   D132       0.85306  -0.00003  -0.01365  -0.01294  -0.02653   0.82653
   D133      -2.30415  -0.00020  -0.01034  -0.01771  -0.02797  -2.33212
   D134       0.08669   0.00002  -0.00310   0.00107  -0.00194   0.08475
   D135      -3.08852  -0.00009   0.00691   0.00207   0.00904  -3.07947
   D136      -3.03990   0.00018  -0.00627   0.00565  -0.00056  -3.04045
   D137       0.06808   0.00007   0.00374   0.00664   0.01043   0.07851
   D138      -1.12794   0.00009  -0.00399   0.00008  -0.00392  -1.13186
   D139       0.91469   0.00009  -0.00403   0.00014  -0.00390   0.91079
   D140       3.04428   0.00006  -0.00352   0.00011  -0.00343   3.04085
   D141       1.99878  -0.00007  -0.00084  -0.00445  -0.00529   1.99350
   D142      -2.24177  -0.00007  -0.00089  -0.00439  -0.00527  -2.24704
   D143      -0.11218  -0.00010  -0.00038  -0.00443  -0.00480  -0.11698
   D144      -3.13293  -0.00004   0.01509   0.01136   0.02653  -3.10640
   D145       1.40196  -0.00036   0.02189   0.01692   0.03882   1.44078
   D146      -1.51277   0.00056   0.01415   0.01376   0.02788  -1.48489
   D147      -0.13948  -0.00007   0.01758   0.01318   0.03080  -0.10868
   D148      -1.60430   0.00001   0.00127   0.00140   0.00271  -1.60159
   D149       0.41853  -0.00004   0.00274   0.00091   0.00368   0.42221
   D150       2.49843  -0.00011   0.00293   0.00012   0.00305   2.50148
   D151       1.57090   0.00012  -0.00874   0.00041  -0.00828   1.56262
   D152      -2.68946   0.00007  -0.00727  -0.00008  -0.00731  -2.69677
   D153      -0.60956   0.00000  -0.00709  -0.00087  -0.00794  -0.61749
   D154       0.70257   0.00001   0.00713   0.00468   0.01185   0.71442
   D155      -2.49687  -0.00025   0.01109  -0.00602   0.00508  -2.49179
   D156      -1.36943   0.00016   0.00524   0.00502   0.01029  -1.35914
   D157       1.71432  -0.00009   0.00920  -0.00568   0.00352   1.71784
   D158       2.86460   0.00009   0.00627   0.00594   0.01225   2.87686
   D159      -0.33483  -0.00017   0.01023  -0.00476   0.00548  -0.32935
   D160       0.90850   0.00003   0.00133   0.00268   0.00396   0.91247
   D161      -2.17063   0.00030  -0.00294   0.01417   0.01122  -2.15942
   D162      -0.00127   0.00013  -0.00399   0.00126  -0.00272  -0.00400
   D163      -2.96013   0.00026  -0.00627   0.00883   0.00258  -2.95755
   D164       3.08111  -0.00014   0.00005  -0.00964  -0.00961   3.07150
   D165       0.12225   0.00000  -0.00222  -0.00207  -0.00431   0.11794
   D166      -2.66378   0.00018  -0.00244   0.00342   0.00080  -2.66297
   D167       0.50204   0.00026  -0.00565   0.00019  -0.00524   0.49681
   D168      -1.16752  -0.00005  -0.00833  -0.00542  -0.01370  -1.18122
   D169       2.08204   0.00010  -0.00091   0.00624   0.00531   2.08735
   D170      -2.88017  -0.00005   0.01573   0.01150   0.02724  -2.85293
   D171      -0.80844  -0.00003   0.01523   0.01133   0.02656  -0.78188
   D172       1.30843  -0.00008   0.01475   0.00945   0.02420   1.33264
   D173       0.44265   0.00009   0.01341   0.01901   0.03242   0.47507
   D174       2.51438   0.00011   0.01291   0.01883   0.03174   2.54613
   D175      -1.65193   0.00006   0.01243   0.01696   0.02939  -1.62254
   D176       1.07590  -0.00009  -0.00192  -0.00147  -0.00340   1.07251
   D177       3.11901   0.00001  -0.00325  -0.00101  -0.00426   3.11475
   D178      -1.04186   0.00009  -0.00423   0.00033  -0.00390  -1.04576
   D179      -0.92338  -0.00007  -0.00182  -0.00144  -0.00325  -0.92664
   D180       1.11972   0.00003  -0.00315  -0.00097  -0.00412   1.11560
   D181      -3.04114   0.00011  -0.00412   0.00037  -0.00376  -3.04490
   D182      -3.03327  -0.00010  -0.00145  -0.00200  -0.00345  -3.03672
   D183      -0.99017   0.00000  -0.00278  -0.00153  -0.00431  -0.99448
   D184       1.13215   0.00007  -0.00376  -0.00020  -0.00395   1.12820
   D185      -3.06399  -0.00003  -0.00175  -0.00166  -0.00341  -3.06741
   D186      -0.97795  -0.00003  -0.00172  -0.00157  -0.00329  -0.98124
   D187       1.12301  -0.00002  -0.00189  -0.00164  -0.00353   1.11948
   D188      -1.05621   0.00002  -0.00198  -0.00137  -0.00335  -1.05956
   D189       1.02984   0.00002  -0.00195  -0.00128  -0.00323   1.02660
   D190       3.13080   0.00002  -0.00213  -0.00135  -0.00347   3.12733
   D191       1.03861   0.00001  -0.00227  -0.00099  -0.00326   1.03535
   D192       3.12466   0.00001  -0.00224  -0.00090  -0.00314   3.12151
   D193      -1.05757   0.00001  -0.00242  -0.00097  -0.00338  -1.06095
   D194      -2.59244   0.00000   0.00543  -0.00073   0.00470  -2.58774
   D195       0.58518  -0.00018   0.01123  -0.00903   0.00220   0.58738
   D196       1.53907   0.00007   0.00467   0.00140   0.00607   1.54514
   D197      -1.56650  -0.00011   0.01047  -0.00689   0.00357  -1.56293
   D198      -0.43754   0.00004   0.00432   0.00038   0.00470  -0.43284
   D199       2.74008  -0.00014   0.01012  -0.00792   0.00220   2.74228
   D200      -3.09821  -0.00007  -0.00494  -0.00934  -0.01428  -3.11249
   D201       0.00635   0.00013  -0.01091  -0.00073  -0.01164  -0.00529
   D202      -3.11530  -0.00003   0.01364   0.00696   0.02064  -3.09466
   D203      -1.36770   0.00031   0.00659   0.00097   0.00751  -1.36019
   D204       1.54829  -0.00060   0.01411   0.00395   0.01804   1.56633
   D205       0.16144   0.00000   0.01012   0.00370   0.01384   0.17528
   D206      -0.01307   0.00005  -0.00450   0.00241  -0.00209  -0.01515
   D207       2.97152   0.00043  -0.00243   0.01728   0.01486   2.98638
   D208      -3.11777  -0.00014   0.00141  -0.00621  -0.00481  -3.12258
   D209      -0.13318   0.00024   0.00348   0.00866   0.01213  -0.12105
         Item               Value     Threshold  Converged?
 Maximum Force            0.001774     0.000450     NO 
 RMS     Force            0.000200     0.000300     YES
 Maximum Displacement     0.269596     0.001800     NO 
 RMS     Displacement     0.059297     0.001200     NO 
 Predicted change in Energy=-1.674998D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.574285    1.269925    1.187673
      2          6           0       -6.104401    0.329617    0.085312
      3          6           0       -5.226660   -0.923606   -0.123085
      4          6           0       -3.860221   -0.610259   -0.721665
      5          8           0       -3.649232    0.355844   -1.500833
      6          8           0       -2.879802   -1.477873   -0.363837
      7          6           0       -2.524421    4.873726   -1.538872
      8          6           0       -1.244767    4.897528   -2.402345
      9          6           0       -0.363858    3.701506   -2.157195
     10          6           0       -0.451986    2.657061   -1.249715
     11          7           0        0.785873    3.421963   -2.916915
     12          6           0        1.339515    2.245251   -2.469066
     13          7           0        0.609327    1.764083   -1.456453
     14          6           0        4.605719    3.432879    2.395709
     15          6           0        4.897624    1.931509    2.599853
     16          6           0        3.929468    1.039567    1.868341
     17          6           0        2.875323    1.308663    1.007585
     18          7           0        3.962133   -0.362199    1.968190
     19          6           0        2.955688   -0.887364    1.193900
     20          7           0        2.286643    0.107989    0.601219
     21          1           0       -4.573511    1.644603    0.934900
     22          1           0       -5.519993    0.752545    2.156936
     23          1           0       -6.234688    2.137651    1.310419
     24          1           0       -7.123819    0.006188    0.338758
     25          1           0       -6.162287    0.876318   -0.863787
     26          1           0       -5.082705   -1.474920    0.813849
     27          1           0       -5.730057   -1.609271   -0.822011
     28          1           0       -3.116130    3.972380   -1.737257
     29          1           0       -3.147328    5.747235   -1.761459
     30          1           0       -2.281061    4.898568   -0.469398
     31          1           0       -1.529881    4.928556   -3.464787
     32          1           0       -0.684369    5.823404   -2.202203
     33          1           0       -1.200125    2.466554   -0.499373
     34          1           0        1.133908    3.984310   -3.683187
     35          1           0        2.211368    1.771264   -2.889645
     36          1           0        4.676176    3.711450    1.337061
     37          1           0        3.603675    3.694515    2.756243
     38          1           0        5.332180    4.037416    2.949811
     39          1           0        4.866236    1.701891    3.675732
     40          1           0        5.923600    1.714462    2.266104
     41          1           0        2.502219    2.258807    0.666448
     42          1           0        4.612812   -0.894884    2.531704
     43          1           0        2.727806   -1.935915    1.090180
     44          8           0       -0.853398   -0.745426   -1.535600
     45          1           0       -1.250169   -0.042763   -2.094135
     46          1           0       -1.923256   -1.198492   -0.843531
     47          6           0        2.786689   -1.992107   -2.377447
     48          8           0        2.202089   -0.893161   -2.137964
     49          7           0        2.109809   -3.179259   -2.413933
     50          6           0        0.655920   -3.260789   -2.284005
     51          6           0        0.161844   -3.455780   -0.845120
     52          8           0        0.697949   -2.825903    0.129007
     53          7           0       -0.912343   -4.266659   -0.702249
     54          1           0        0.213834   -2.301369   -2.590955
     55          1           0        0.281136   -4.055320   -2.939207
     56          1           0        2.634040   -4.034292   -2.555670
     57          1           0       -1.312289   -4.679240   -1.537995
     58          6           0       -1.677461   -4.411366    0.549592
     59          1           0       -2.286236   -5.318381    0.489189
     60          1           0       -0.985782   -4.509684    1.391470
     61          1           0       -2.325957   -3.539436    0.692940
     62          6           0        4.277172   -2.041351   -2.659546
     63          1           0        4.481481   -1.506346   -3.594319
     64          1           0        4.814527   -1.519439   -1.861100
     65          1           0        4.666593   -3.060742   -2.749759
     66          6           0       -1.692035   -0.043998    4.678535
     67          1           0       -1.887055   -1.120386    4.808541
     68          1           0       -2.484850    0.463935    5.243679
     69          6           0       -1.841816    0.365094    3.194348
     70          1           0       -2.870498    0.173593    2.854019
     71          1           0       -1.672556    1.441506    3.081803
     72          8           0       -0.533213    0.303257    1.155842
     73          6           0       -0.920589   -0.326206    2.193686
     74          7           0       -0.564460   -1.615063    2.412690
     75          1           0       -0.894782   -2.103330    3.233455
     76          1           0       -0.060737   -2.134772    1.684588
     77          6           0       -0.322169    0.323751    5.288299
     78          1           0       -0.151299    1.406729    5.231483
     79          1           0       -0.273481    0.032068    6.344562
     80          1           0        0.502687   -0.174789    4.762052
     81         29           0        0.678788   -0.131089   -0.565364
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0942775      0.0763584      0.0702661
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5077.5231780092 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33497 LenP2D=  120998.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.48D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.002141    0.000389    0.000950 Ang=  -0.27 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1933.48796749     A.U. after   22 cycles
            NFock= 22  Conv=0.11D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33497 LenP2D=  120998.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000198600    0.000270248   -0.000167167
      3        6           0.000227128   -0.000451562   -0.000368277
      4        6           0.000510755   -0.000834799   -0.000022347
      5        8          -0.000122128    0.000293798    0.000443686
      6        8           0.000308580    0.000211683    0.000275672
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000033721    0.000067288   -0.000067309
      9        6           0.000249708    0.000217567    0.000461755
     10        6           0.000199070   -0.000226656   -0.000516810
     11        7           0.000117712   -0.000077990   -0.000189204
     12        6          -0.000278599    0.000027238   -0.000040203
     13        7          -0.000236196    0.000399600    0.000108351
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000062723    0.000100074    0.000019450
     16        6           0.000307323   -0.000274264   -0.000602884
     17        6           0.000000074   -0.000730078    0.000152627
     18        7           0.000404015   -0.000395876   -0.000062327
     19        6          -0.000810979    0.000257985    0.000567388
     20        7           0.001037307    0.002422564   -0.000839673
     21        1           0.000150083    0.000172148   -0.000048265
     22        1          -0.000040808   -0.000036881    0.000040636
     23        1          -0.000023817   -0.000066072    0.000118027
     24        1          -0.000057817    0.000040397   -0.000043074
     25        1           0.000069531   -0.000148629    0.000008357
     26        1          -0.000090906    0.000048776    0.000106069
     27        1          -0.000137050    0.000380882    0.000116440
     28        1          -0.000006449    0.000000600    0.000101202
     29        1          -0.000066338   -0.000037080   -0.000025862
     30        1           0.000031883    0.000049707    0.000005520
     31        1          -0.000097756    0.000027225   -0.000080177
     32        1          -0.000019589   -0.000042027    0.000073678
     33        1           0.000045797    0.000027397    0.000204466
     34        1          -0.000010909   -0.000027110    0.000036357
     35        1           0.000000575   -0.000001538   -0.000011909
     36        1           0.000077091    0.000014812   -0.000009108
     37        1           0.000054419   -0.000035662   -0.000030663
     38        1           0.000032681    0.000025898   -0.000015928
     39        1           0.000057188    0.000066855   -0.000027107
     40        1          -0.000046899    0.000012918   -0.000066286
     41        1           0.000054135   -0.000028694    0.000053030
     42        1           0.000138174    0.000122464   -0.000058338
     43        1          -0.000034602   -0.000051088   -0.000113682
     44        8          -0.002471269   -0.000100002    0.000178301
     45        1           0.000174331    0.000449914   -0.000303814
     46        1           0.000951441   -0.000141386    0.000286665
     47        6           0.000128427   -0.000880387    0.000501126
     48        8          -0.000012571   -0.000094924   -0.000150864
     49        7           0.000072629    0.000430282    0.000521687
     50        6           0.000088637    0.000231559   -0.000246439
     51        6           0.000151974   -0.000202869    0.001066481
     52        8           0.000082155    0.000046149   -0.001295058
     53        7          -0.000032875    0.000046363   -0.000504240
     54        1          -0.000056792    0.000100825    0.000162047
     55        1          -0.000122264    0.000064541   -0.000111917
     56        1          -0.000041431    0.000029257   -0.000309948
     57        1          -0.000124482   -0.000005873   -0.000021466
     58        6           0.000046006    0.000085030    0.000129604
     59        1          -0.000140763   -0.000093031   -0.000047150
     60        1          -0.000065169    0.000065426    0.000198095
     61        1          -0.000119197   -0.000017917   -0.000043436
     62        6          -0.000170588    0.000150519   -0.000258353
     63        1          -0.000002277    0.000006665   -0.000059799
     64        1           0.000115122    0.000029294    0.000038245
     65        1          -0.000003761   -0.000010180    0.000005429
     66        6           0.000044861    0.000009078   -0.000020543
     67        1          -0.000001453    0.000095038   -0.000039718
     68        1           0.000024327    0.000012739   -0.000049354
     69        6          -0.000373590   -0.000349437    0.000006436
     70        1          -0.000077919    0.000065867   -0.000217403
     71        1          -0.000070423   -0.000043205   -0.000013341
     72        8           0.000041237   -0.000646550   -0.000146463
     73        6           0.001021208   -0.000017534    0.000398431
     74        7          -0.000067602    0.000496330    0.000636631
     75        1           0.000043407   -0.000019322    0.000128303
     76        1          -0.000013575    0.000418189   -0.000213312
     77        6          -0.000044032   -0.000010554   -0.000002115
     78        1          -0.000019079   -0.000004738    0.000010384
     79        1          -0.000009404   -0.000016356   -0.000007633
     80        1          -0.000009586   -0.000024515   -0.000023255
     81       29          -0.000525354   -0.001857688    0.000345159
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002471269 RMS     0.000369274

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002550095 RMS     0.000278486
 Search for a local minimum.
 Step number  12 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    6    7    8    9
                                                     10   11   12
 DE= -1.11D-04 DEPred=-1.67D-04 R= 6.65D-01
 TightC=F SS=  1.41D+00  RLast= 1.97D-01 DXNew= 6.0000D-01 5.9225D-01
 Trust test= 6.65D-01 RLast= 1.97D-01 DXMaxT set to 5.92D-01
 ITU=  1  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00280   0.00350   0.00461   0.00491   0.00546
     Eigenvalues ---    0.00560   0.00691   0.00714   0.00734   0.00903
     Eigenvalues ---    0.00973   0.01123   0.01133   0.01192   0.01303
     Eigenvalues ---    0.01350   0.01379   0.01453   0.01456   0.01574
     Eigenvalues ---    0.01617   0.01661   0.01735   0.01785   0.01831
     Eigenvalues ---    0.01852   0.01894   0.01943   0.01972   0.02127
     Eigenvalues ---    0.02172   0.02209   0.02281   0.02285   0.02302
     Eigenvalues ---    0.02436   0.02503   0.02677   0.02747   0.02915
     Eigenvalues ---    0.03064   0.03199   0.03271   0.03413   0.03566
     Eigenvalues ---    0.03618   0.03995   0.04029   0.04183   0.04366
     Eigenvalues ---    0.04698   0.04706   0.04936   0.05139   0.05252
     Eigenvalues ---    0.05281   0.05365   0.05382   0.05404   0.05410
     Eigenvalues ---    0.05423   0.05458   0.05476   0.05481   0.05530
     Eigenvalues ---    0.05531   0.06225   0.06599   0.06763   0.06905
     Eigenvalues ---    0.07322   0.07480   0.07589   0.07633   0.08351
     Eigenvalues ---    0.08497   0.08655   0.08886   0.09332   0.09418
     Eigenvalues ---    0.09448   0.09516   0.09692   0.10057   0.10065
     Eigenvalues ---    0.10509   0.10794   0.11176   0.11641   0.12249
     Eigenvalues ---    0.12348   0.12813   0.12878   0.12926   0.13263
     Eigenvalues ---    0.13393   0.13649   0.14643   0.15186   0.15336
     Eigenvalues ---    0.15843   0.15986   0.15988   0.15991   0.15994
     Eigenvalues ---    0.15997   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16005   0.16023   0.16028   0.16054
     Eigenvalues ---    0.16068   0.16143   0.16722   0.17625   0.19033
     Eigenvalues ---    0.19917   0.21070   0.21882   0.21929   0.21964
     Eigenvalues ---    0.22073   0.22277   0.22378   0.22593   0.22747
     Eigenvalues ---    0.22983   0.23326   0.23473   0.23839   0.24237
     Eigenvalues ---    0.24708   0.24873   0.24981   0.25042   0.25212
     Eigenvalues ---    0.26229   0.27306   0.27939   0.27989   0.28140
     Eigenvalues ---    0.28170   0.28187   0.28243   0.28437   0.29549
     Eigenvalues ---    0.29851   0.30287   0.30750   0.31694   0.31727
     Eigenvalues ---    0.33511   0.33583   0.33610   0.33624   0.33630
     Eigenvalues ---    0.33633   0.33641   0.33663   0.33751   0.33793
     Eigenvalues ---    0.33900   0.33905   0.33923   0.33949   0.33961
     Eigenvalues ---    0.33975   0.34008   0.34019   0.34029   0.34046
     Eigenvalues ---    0.34064   0.34101   0.34109   0.34131   0.34156
     Eigenvalues ---    0.34171   0.34181   0.34188   0.34271   0.34275
     Eigenvalues ---    0.34347   0.34457   0.35064   0.35245   0.36272
     Eigenvalues ---    0.36311   0.36371   0.36426   0.39370   0.39685
     Eigenvalues ---    0.41765   0.42469   0.42681   0.45292   0.45426
     Eigenvalues ---    0.45540   0.45606   0.45617   0.45811   0.45983
     Eigenvalues ---    0.47643   0.49317   0.49431   0.49563   0.49815
     Eigenvalues ---    0.53663   0.55002   0.55050   0.55371   0.56238
     Eigenvalues ---    0.72563   0.74539   0.75651   0.766751000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-6.57865732D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.81731    0.37158   -0.40800    0.14358    0.07554
 Iteration  1 RMS(Cart)=  0.01835308 RMS(Int)=  0.00002837
 Iteration  2 RMS(Cart)=  0.00011200 RMS(Int)=  0.00000709
 Iteration  3 RMS(Cart)=  0.00000014 RMS(Int)=  0.00000709
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00004   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00003   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00004   0.00000   0.00000   0.00000   1.76856
    X7        4.76000  -0.00007   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00014   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00006   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00033   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248  -0.00008   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564  -0.00008   0.00000   0.00000   0.00000   4.71564
    R1        2.91557   0.00001   0.00006  -0.00011  -0.00004   2.91554
    R2        2.07511  -0.00019  -0.00002  -0.00029  -0.00031   2.07480
    R3        2.07878   0.00002   0.00000   0.00002   0.00002   2.07880
    R4        2.07367   0.00005   0.00001   0.00007   0.00009   2.07375
    R5        2.91804  -0.00026  -0.00024  -0.00034  -0.00059   2.91745
    R6        2.07703  -0.00005   0.00001  -0.00009  -0.00008   2.07695
    R7        2.07270   0.00007  -0.00001   0.00013   0.00012   2.07282
    R8        2.88060  -0.00019   0.00008  -0.00050  -0.00042   2.88019
    R9        2.07226   0.00013   0.00007   0.00017   0.00024   2.07249
   R10        2.08045   0.00010   0.00006   0.00005   0.00011   2.08056
   R11        2.37909  -0.00044   0.00034  -0.00086  -0.00052   2.37856
   R12        2.56475   0.00023  -0.00058   0.00096   0.00037   2.56512
   R13        4.73051   0.00019  -0.00604   0.01513   0.00909   4.73960
   R14        2.08996   0.00045   0.00546  -0.00608  -0.00062   2.08934
   R15        2.91757   0.00003  -0.00003   0.00010   0.00006   2.91764
   R16        2.07173  -0.00002  -0.00001  -0.00001  -0.00002   2.07171
   R17        2.07059   0.00000  -0.00001   0.00001  -0.00001   2.07058
   R18        2.07321   0.00000   0.00001  -0.00002   0.00000   2.07321
   R19        2.84501   0.00003   0.00003   0.00018   0.00022   2.84522
   R20        2.07959   0.00005   0.00001   0.00009   0.00011   2.07969
   R21        2.07986   0.00006   0.00004   0.00004   0.00008   2.07994
   R22        2.61995  -0.00025  -0.00003  -0.00004  -0.00006   2.61989
   R23        2.65720   0.00014   0.00003  -0.00001   0.00002   2.65722
   R24        2.65002   0.00033   0.00016   0.00032   0.00049   2.65051
   R25        2.03444   0.00018   0.00005   0.00016   0.00021   2.03465
   R26        2.59914   0.00013   0.00005  -0.00002   0.00002   2.59916
   R27        1.91277  -0.00001  -0.00001   0.00000   0.00000   1.91276
   R28        2.52834   0.00010   0.00003   0.00004   0.00007   2.52841
   R29        2.03677   0.00000   0.00000  -0.00002  -0.00002   2.03675
   R30        3.95966  -0.00024   0.00302  -0.00994  -0.00691   3.95275
   R31        2.91594  -0.00011  -0.00008  -0.00014  -0.00023   2.91571
   R32        2.07294   0.00000   0.00001  -0.00001   0.00001   2.07294
   R33        2.07227   0.00005   0.00002   0.00005   0.00006   2.07234
   R34        2.07030  -0.00004  -0.00003  -0.00002  -0.00004   2.07026
   R35        2.84590  -0.00012  -0.00007  -0.00015  -0.00022   2.84568
   R36        2.07975  -0.00001  -0.00002   0.00005   0.00003   2.07978
   R37        2.07966   0.00006   0.00003   0.00007   0.00010   2.07977
   R38        2.62157  -0.00043  -0.00006  -0.00034  -0.00040   2.62117
   R39        2.65638  -0.00004  -0.00011  -0.00004  -0.00015   2.65623
   R40        2.64109   0.00053   0.00010   0.00056   0.00065   2.64174
   R41        2.03385   0.00003  -0.00003   0.00007   0.00004   2.03389
   R42        2.59674  -0.00051  -0.00014  -0.00012  -0.00026   2.59649
   R43        1.91291  -0.00005   0.00001  -0.00010  -0.00009   1.91282
   R44        2.52801   0.00018   0.00007  -0.00022  -0.00016   2.52786
   R45        2.03718  -0.00004  -0.00002  -0.00022  -0.00024   2.03694
   R46        3.78100  -0.00154  -0.00359  -0.00256  -0.00615   3.77485
   R47        1.85456  -0.00003  -0.00002   0.00030   0.00028   1.85483
   R48        2.55555   0.00130  -0.00866   0.01699   0.00833   2.56388
   R49        3.61840  -0.00091  -0.00012  -0.00554  -0.00567   3.61273
   R50        2.39540  -0.00027   0.00007  -0.00040  -0.00033   2.39508
   R51        2.58335   0.00040  -0.00004   0.00052   0.00047   2.58382
   R52        2.86812   0.00011   0.00001   0.00027   0.00028   2.86840
   R53        4.38085  -0.00015  -0.00472   0.00184  -0.00287   4.37798
   R54        2.76270  -0.00006   0.00014  -0.00024  -0.00011   2.76259
   R55        1.91412   0.00009   0.00002   0.00008   0.00010   1.91422
   R56        2.89845  -0.00010   0.00003  -0.00020  -0.00017   2.89828
   R57        2.07882  -0.00016  -0.00007  -0.00026  -0.00033   2.07849
   R58        2.07098   0.00008   0.00001   0.00009   0.00010   2.07108
   R59        2.41492  -0.00065  -0.00021  -0.00053  -0.00073   2.41418
   R60        2.55764  -0.00032  -0.00006  -0.00006  -0.00012   2.55753
   R61        5.25892   0.00020   0.00806  -0.01656  -0.00850   5.25042
   R62        1.91661  -0.00003  -0.00003   0.00005   0.00002   1.91662
   R63        2.78595   0.00005   0.00006   0.00012   0.00018   2.78613
   R64        2.06744  -0.00015  -0.00004  -0.00020  -0.00024   2.06720
   R65        2.06737   0.00020   0.00010   0.00014   0.00024   2.06761
   R66        2.07126  -0.00006  -0.00003   0.00011   0.00008   2.07134
   R67        2.07162   0.00005   0.00000   0.00007   0.00007   2.07169
   R68        2.06893  -0.00004   0.00000  -0.00007  -0.00007   2.06886
   R69        2.06918  -0.00001  -0.00001   0.00003   0.00001   2.06920
   R70        2.08174   0.00009   0.00002   0.00010   0.00013   2.08187
   R71        2.07521  -0.00001   0.00000  -0.00002  -0.00002   2.07519
   R72        2.92304  -0.00011  -0.00006  -0.00005  -0.00010   2.92293
   R73        2.91752   0.00008   0.00000   0.00014   0.00015   2.91767
   R74        2.07929   0.00001   0.00000   0.00001   0.00001   2.07929
   R75        2.07007   0.00005   0.00000   0.00012   0.00012   2.07019
   R76        2.88323  -0.00045  -0.00011  -0.00060  -0.00072   2.88251
   R77        2.40775   0.00093   0.00038   0.00018   0.00057   2.40832
   R78        4.06188   0.00065   0.00027   0.00040   0.00067   4.06255
   R79        2.56052   0.00095  -0.00021   0.00098   0.00077   2.56129
   R80        1.90962   0.00011   0.00003   0.00001   0.00004   1.90967
   R81        1.94005   0.00036  -0.00003   0.00035   0.00032   1.94037
   R82        2.07463   0.00001   0.00000   0.00003   0.00002   2.07465
   R83        2.07280  -0.00001   0.00000  -0.00001  -0.00002   2.07278
   R84        2.07514   0.00001   0.00001  -0.00004  -0.00003   2.07512
    A1        1.93544  -0.00024  -0.00021  -0.00074  -0.00095   1.93449
    A2        1.93892   0.00008   0.00004   0.00021   0.00025   1.93917
    A3        1.93379   0.00022   0.00022   0.00063   0.00084   1.93463
    A4        1.89475   0.00002  -0.00003  -0.00016  -0.00018   1.89457
    A5        1.88013   0.00003   0.00002   0.00012   0.00013   1.88026
    A6        1.87870  -0.00011  -0.00004  -0.00005  -0.00009   1.87861
    A7        1.97768  -0.00030  -0.00055  -0.00028  -0.00084   1.97684
    A8        1.91056   0.00014   0.00027  -0.00015   0.00012   1.91068
    A9        1.90987   0.00000  -0.00013   0.00017   0.00005   1.90992
   A10        1.89601   0.00001   0.00028  -0.00063  -0.00035   1.89566
   A11        1.89415   0.00022   0.00008   0.00093   0.00101   1.89516
   A12        1.87262  -0.00006   0.00009  -0.00002   0.00006   1.87267
   A13        1.97763   0.00014  -0.00007   0.00084   0.00077   1.97840
   A14        1.94694  -0.00002  -0.00030  -0.00004  -0.00034   1.94660
   A15        1.90840   0.00020   0.00061   0.00113   0.00174   1.91015
   A16        1.89777  -0.00013  -0.00039  -0.00050  -0.00088   1.89689
   A17        1.86357  -0.00011   0.00033  -0.00069  -0.00036   1.86321
   A18        1.86432  -0.00010  -0.00016  -0.00087  -0.00104   1.86329
   A19        2.15436   0.00037  -0.00030   0.00174   0.00146   2.15582
   A20        1.99611  -0.00028   0.00042  -0.00154  -0.00112   1.99499
   A21        2.13255  -0.00009  -0.00016  -0.00015  -0.00030   2.13224
   A22        1.75698   0.00036   0.00031  -0.00097  -0.00066   1.75631
   A23        1.92724   0.00000  -0.00094   0.00194   0.00098   1.92822
   A24        1.93780   0.00010   0.00006   0.00038   0.00044   1.93823
   A25        1.92334  -0.00012  -0.00009  -0.00026  -0.00034   1.92300
   A26        1.94013   0.00004   0.00002   0.00003   0.00006   1.94018
   A27        1.88793   0.00004   0.00008   0.00013   0.00021   1.88813
   A28        1.89098  -0.00009  -0.00009  -0.00025  -0.00035   1.89063
   A29        1.88187   0.00003   0.00002  -0.00004  -0.00002   1.88185
   A30        1.96238   0.00038   0.00044   0.00101   0.00147   1.96385
   A31        1.90249   0.00001   0.00009   0.00019   0.00027   1.90276
   A32        1.91058  -0.00017  -0.00016  -0.00052  -0.00068   1.90990
   A33        1.90837  -0.00019  -0.00015  -0.00034  -0.00050   1.90788
   A34        1.91853  -0.00011  -0.00023  -0.00018  -0.00042   1.91811
   A35        1.85851   0.00006   0.00000  -0.00023  -0.00023   1.85828
   A36        2.30213   0.00043   0.00069   0.00042   0.00112   2.30326
   A37        2.15123  -0.00044  -0.00065  -0.00037  -0.00104   2.15019
   A38        1.82953   0.00001  -0.00003  -0.00006  -0.00008   1.82945
   A39        1.91252   0.00003   0.00010  -0.00016  -0.00007   1.91245
   A40        2.25710   0.00004   0.00014   0.00015   0.00028   2.25739
   A41        2.11297  -0.00007  -0.00022   0.00010  -0.00012   2.11285
   A42        1.90000   0.00010  -0.00002   0.00035   0.00032   1.90032
   A43        2.18918  -0.00006  -0.00007  -0.00006  -0.00014   2.18904
   A44        2.19372  -0.00004   0.00010  -0.00024  -0.00015   2.19357
   A45        1.91180  -0.00014   0.00010  -0.00035  -0.00025   1.91156
   A46        2.18314   0.00006  -0.00016   0.00045   0.00029   2.18343
   A47        2.18786   0.00008   0.00006  -0.00010  -0.00004   2.18782
   A48        1.87089   0.00001  -0.00015   0.00024   0.00009   1.87098
   A49        2.13926  -0.00020   0.00052  -0.00113  -0.00058   2.13868
   A50        2.25112   0.00018  -0.00045   0.00100   0.00053   2.25165
   A51        1.94187  -0.00001   0.00000  -0.00009  -0.00010   1.94178
   A52        1.94068   0.00004   0.00006   0.00001   0.00007   1.94075
   A53        1.92256   0.00000   0.00001   0.00006   0.00007   1.92263
   A54        1.89167  -0.00005  -0.00009  -0.00025  -0.00034   1.89133
   A55        1.88114   0.00002   0.00000   0.00025   0.00024   1.88138
   A56        1.88387  -0.00001   0.00003   0.00003   0.00006   1.88392
   A57        1.97185   0.00029  -0.00005   0.00085   0.00079   1.97264
   A58        1.90386   0.00001   0.00008   0.00016   0.00023   1.90409
   A59        1.90513  -0.00012   0.00004  -0.00043  -0.00038   1.90474
   A60        1.91022  -0.00014  -0.00016   0.00002  -0.00014   1.91008
   A61        1.91263  -0.00010   0.00003  -0.00062  -0.00059   1.91204
   A62        1.85658   0.00006   0.00007  -0.00002   0.00005   1.85663
   A63        2.31175   0.00050   0.00037   0.00067   0.00103   2.31278
   A64        2.14262  -0.00062  -0.00034  -0.00085  -0.00119   2.14143
   A65        1.82881   0.00012  -0.00002   0.00019   0.00016   1.82898
   A66        1.91115  -0.00029   0.00011  -0.00084  -0.00073   1.91042
   A67        2.25406   0.00014   0.00015   0.00007   0.00021   2.25427
   A68        2.11793   0.00015  -0.00024   0.00074   0.00050   2.11843
   A69        1.90082   0.00033   0.00002   0.00061   0.00062   1.90144
   A70        2.18859   0.00001   0.00004   0.00033   0.00036   2.18895
   A71        2.19365  -0.00034  -0.00001  -0.00098  -0.00099   2.19266
   A72        1.90878  -0.00029   0.00014  -0.00101  -0.00087   1.90790
   A73        2.19046   0.00021   0.00014   0.00047   0.00061   2.19108
   A74        2.18383   0.00009  -0.00030   0.00058   0.00029   2.18412
   A75        1.87521   0.00014  -0.00022   0.00103   0.00080   1.87601
   A76        2.22769  -0.00126  -0.00105  -0.00374  -0.00479   2.22291
   A77        2.17889   0.00112   0.00125   0.00283   0.00408   2.18297
   A78        1.78368  -0.00038   0.00047  -0.00317  -0.00270   1.78098
   A79        1.96295   0.00033   0.00176  -0.00311  -0.00134   1.96161
   A80        2.07284   0.00002   0.00028  -0.00135  -0.00110   2.07175
   A81        1.94613   0.00032   0.00021   0.00015   0.00034   1.94647
   A82        2.12887   0.00046   0.00017   0.00048   0.00066   2.12954
   A83        2.11315   0.00001  -0.00005   0.00006   0.00000   2.11315
   A84        2.04105  -0.00047  -0.00013  -0.00059  -0.00072   2.04032
   A85        2.36913  -0.00007   0.00070  -0.00029   0.00046   2.36960
   A86        2.13941   0.00021   0.00007   0.00043   0.00049   2.13990
   A87        2.07205  -0.00012  -0.00014  -0.00023  -0.00037   2.07168
   A88        2.07151  -0.00009   0.00000  -0.00031  -0.00031   2.07120
   A89        1.99414  -0.00009   0.00012  -0.00018  -0.00008   1.99406
   A90        1.90310   0.00013  -0.00011  -0.00026  -0.00037   1.90273
   A91        1.90434  -0.00017  -0.00002  -0.00049  -0.00050   1.90384
   A92        1.81644  -0.00023  -0.00022  -0.00016  -0.00036   1.81608
   A93        1.93749   0.00032   0.00013   0.00092   0.00104   1.93853
   A94        1.90503   0.00005   0.00010   0.00019   0.00028   1.90531
   A95        2.11450  -0.00036   0.00015  -0.00095  -0.00078   2.11372
   A96        2.01624  -0.00004  -0.00014   0.00043   0.00030   2.01654
   A97        2.15052   0.00041   0.00013   0.00044   0.00056   2.15108
   A98        1.85897   0.00108   0.00065   0.00495   0.00564   1.86461
   A99        2.05976   0.00002   0.00017   0.00010   0.00026   2.06002
   A100       2.16560  -0.00027  -0.00037  -0.00044  -0.00080   2.16479
   A101       2.04330   0.00026   0.00034   0.00049   0.00083   2.04413
   A102       1.89999  -0.00012  -0.00008  -0.00021  -0.00029   1.89970
   A103       1.91148   0.00014   0.00024  -0.00008   0.00017   1.91165
   A104       1.91774  -0.00012  -0.00036   0.00054   0.00018   1.91793
   A105       1.89630  -0.00002   0.00005  -0.00033  -0.00028   1.89602
   A106       1.91507   0.00012  -0.00011   0.00112   0.00101   1.91608
   A107       1.92295   0.00000   0.00026  -0.00105  -0.00079   1.92216
   A108       1.90252   0.00003   0.00001  -0.00003  -0.00002   1.90250
   A109       1.90814  -0.00017  -0.00009  -0.00050  -0.00059   1.90754
   A110       1.97662   0.00003   0.00000   0.00021   0.00021   1.97683
   A111       1.87312   0.00008   0.00003   0.00038   0.00041   1.87353
   A112       1.89422  -0.00001   0.00008  -0.00015  -0.00007   1.89415
   A113       1.90639   0.00004  -0.00003   0.00010   0.00008   1.90647
   A114       1.83734  -0.00001  -0.00001   0.00012   0.00011   1.83745
   A115       1.93319   0.00000   0.00003  -0.00024  -0.00020   1.93299
   A116       1.92113   0.00006  -0.00006   0.00048   0.00042   1.92155
   A117       1.87713   0.00001   0.00014  -0.00034  -0.00020   1.87693
   A118       1.90408   0.00006   0.00007   0.00007   0.00013   1.90421
   A119       1.98437  -0.00011  -0.00015  -0.00009  -0.00024   1.98413
   A120       1.91908   0.00018   0.00019   0.00031   0.00050   1.91957
   A121       1.92144   0.00004   0.00005   0.00025   0.00030   1.92174
   A122       2.03869  -0.00010   0.00014  -0.00040  -0.00026   2.03843
   A123       1.85844   0.00000   0.00004   0.00021   0.00024   1.85869
   A124       1.85748  -0.00017  -0.00034  -0.00069  -0.00103   1.85644
   A125       1.85933   0.00005  -0.00010   0.00035   0.00026   1.85959
   A126       2.38019   0.00255   0.00018   0.00641   0.00659   2.38678
   A127       2.08743  -0.00124  -0.00084  -0.00157  -0.00241   2.08502
   A128       2.07564  -0.00025  -0.00020   0.00043   0.00023   2.07588
   A129       2.11961   0.00150   0.00106   0.00125   0.00231   2.12192
   A130       2.10014  -0.00024  -0.00061   0.00039  -0.00021   2.09993
   A131       2.08962   0.00032   0.00070  -0.00100  -0.00029   2.08933
   A132       2.08498  -0.00010  -0.00063   0.00120   0.00058   2.08556
   A133       1.93118   0.00002  -0.00002   0.00003   0.00001   1.93118
   A134       1.93518   0.00002   0.00004   0.00003   0.00007   1.93525
   A135       1.94881  -0.00001   0.00000   0.00005   0.00004   1.94885
   A136       1.88100  -0.00002  -0.00001  -0.00006  -0.00007   1.88092
   A137       1.88193  -0.00002  -0.00001  -0.00016  -0.00017   1.88176
   A138       1.88327   0.00000   0.00000   0.00011   0.00011   1.88338
   A139       1.73809   0.00052   0.00139   0.00148   0.00286   1.74096
   A140       1.61899   0.00007  -0.00051   0.00568   0.00518   1.62417
   A141       1.60142  -0.00011  -0.00017  -0.00258  -0.00276   1.59867
   A142       1.71033  -0.00031  -0.00223   0.00163  -0.00059   1.70974
   A143       2.92581  -0.00058  -0.00085  -0.00721  -0.00806   2.91775
   A144       1.47742  -0.00024   0.00154  -0.00436  -0.00283   1.47459
   A145       1.53548  -0.00052  -0.00054  -0.00494  -0.00548   1.53000
   A146       1.53287   0.00017   0.00065  -0.00265  -0.00201   1.53087
   A147       1.64747   0.00022  -0.00084   0.00355   0.00271   1.65018
   A148       1.39109  -0.00006  -0.00023  -0.00228  -0.00252   1.38857
   A149       1.59019  -0.00016  -0.00095   0.00253   0.00159   1.59178
   A150       1.41660  -0.00021  -0.00029   0.00112   0.00084   1.41744
   A151       1.57055   0.00065   0.00248   0.00035   0.00283   1.57338
   A152       3.00934  -0.00021   0.00005   0.00077   0.00083   3.01017
   A153       3.27358   0.00000   0.00085  -0.00347  -0.00262   3.27096
   A154       3.31175  -0.00042  -0.00240  -0.00095  -0.00335   3.30840
   A155       3.17215  -0.00003   0.00170   0.00504   0.00673   3.17887
   A156       3.27784   0.00036   0.00031   0.00183   0.00214   3.27998
   A157       3.24625   0.00005  -0.00201   0.00707   0.00505   3.25130
    D1        1.06815   0.00002  -0.00041   0.00051   0.00010   1.06826
    D2       -3.09583  -0.00006  -0.00023  -0.00060  -0.00083  -3.09666
    D3       -1.04818  -0.00005  -0.00005  -0.00062  -0.00066  -1.04884
    D4       -1.04065   0.00010  -0.00026   0.00107   0.00081  -1.03984
    D5        1.07856   0.00002  -0.00008  -0.00004  -0.00013   1.07843
    D6        3.12621   0.00003   0.00011  -0.00006   0.00004   3.12625
    D7       -3.12808   0.00004  -0.00038   0.00058   0.00020  -3.12788
    D8       -1.00887  -0.00005  -0.00020  -0.00053  -0.00074  -1.00961
    D9        1.03878  -0.00004  -0.00002  -0.00055  -0.00056   1.03821
   D10       -1.19529   0.00006   0.00219  -0.00442  -0.00223  -1.19751
   D11        0.95332  -0.00002   0.00140  -0.00448  -0.00308   0.95023
   D12        3.01152  -0.00003   0.00140  -0.00486  -0.00346   3.00805
   D13        2.96054   0.00007   0.00201  -0.00359  -0.00157   2.95897
   D14       -1.17404  -0.00001   0.00122  -0.00364  -0.00243  -1.17647
   D15        0.88416  -0.00002   0.00122  -0.00403  -0.00281   0.88135
   D16        0.92987   0.00001   0.00171  -0.00372  -0.00200   0.92786
   D17        3.07847  -0.00007   0.00092  -0.00378  -0.00286   3.07561
   D18       -1.14652  -0.00008   0.00092  -0.00416  -0.00324  -1.14975
   D19       -0.52793  -0.00009  -0.00173   0.01436   0.01263  -0.51530
   D20        2.63278   0.00009  -0.00053   0.01130   0.01076   2.64354
   D21       -2.70340  -0.00007  -0.00100   0.01420   0.01320  -2.69020
   D22        0.45731   0.00011   0.00020   0.01114   0.01133   0.46863
   D23        1.57408   0.00017  -0.00079   0.01581   0.01502   1.58910
   D24       -1.54839   0.00034   0.00041   0.01275   0.01315  -1.53524
   D25       -3.06119   0.00027   0.00114   0.00459   0.00572  -3.05546
   D26        0.05983   0.00008  -0.00014   0.00787   0.00773   0.06756
   D27        3.12829  -0.00025   0.00018   0.00097   0.00116   3.12945
   D28        0.00554  -0.00008   0.00136  -0.00207  -0.00070   0.00485
   D29       -0.16578  -0.00015  -0.00053  -0.01368  -0.01421  -0.17999
   D30       -0.11825  -0.00001  -0.00072  -0.00638  -0.00709  -0.12534
   D31        2.02677   0.00008   0.00245  -0.01296  -0.01054   2.01623
   D32       -1.02911   0.00001  -0.00023   0.00015  -0.00007  -1.02918
   D33        1.08994   0.00003  -0.00007   0.00051   0.00045   1.09039
   D34        3.11641   0.00001  -0.00011   0.00006  -0.00005   3.11636
   D35       -3.12052  -0.00002  -0.00031  -0.00008  -0.00039  -3.12091
   D36       -1.00147   0.00000  -0.00015   0.00028   0.00013  -1.00134
   D37        1.02500  -0.00002  -0.00019  -0.00017  -0.00037   1.02463
   D38        1.07732  -0.00001  -0.00029   0.00011  -0.00018   1.07714
   D39       -3.08682   0.00001  -0.00013   0.00047   0.00034  -3.08648
   D40       -1.06035  -0.00001  -0.00018   0.00002  -0.00016  -1.06051
   D41       -0.08822   0.00004  -0.00130   0.00197   0.00067  -0.08755
   D42        3.02322   0.00006  -0.00081   0.00172   0.00090   3.02412
   D43       -2.20391  -0.00009  -0.00160   0.00130  -0.00030  -2.20420
   D44        0.90753  -0.00008  -0.00111   0.00105  -0.00006   0.90747
   D45        2.04495   0.00001  -0.00137   0.00188   0.00050   2.04546
   D46       -1.12680   0.00003  -0.00089   0.00162   0.00074  -1.12606
   D47        3.10993   0.00006   0.00078   0.00071   0.00149   3.11142
   D48        0.00572  -0.00004   0.00023  -0.00172  -0.00149   0.00423
   D49       -0.00558   0.00006   0.00037   0.00094   0.00131  -0.00427
   D50       -3.10978  -0.00005  -0.00018  -0.00150  -0.00168  -3.11146
   D51       -3.11007  -0.00007  -0.00055  -0.00116  -0.00170  -3.11178
   D52        0.00680  -0.00001  -0.00036   0.00056   0.00020   0.00700
   D53        0.00830  -0.00005  -0.00016  -0.00134  -0.00150   0.00681
   D54        3.12518   0.00001   0.00003   0.00038   0.00041   3.12558
   D55        0.00081  -0.00005  -0.00045  -0.00018  -0.00064   0.00017
   D56       -2.93561  -0.00006  -0.00005  -0.00087  -0.00091  -2.93652
   D57        3.10863   0.00005   0.00005   0.00202   0.00206   3.11070
   D58        0.17222   0.00004   0.00046   0.00133   0.00179   0.17401
   D59       -0.00820   0.00002  -0.00012   0.00129   0.00117  -0.00703
   D60        3.10517   0.00002   0.00002   0.00101   0.00103   3.10621
   D61       -3.12499  -0.00003  -0.00031  -0.00043  -0.00074  -3.12573
   D62       -0.01162  -0.00004  -0.00016  -0.00072  -0.00088  -0.01250
   D63        0.00454   0.00001   0.00035  -0.00068  -0.00033   0.00421
   D64        2.92343  -0.00003   0.00006  -0.00028  -0.00022   2.92321
   D65       -3.10874   0.00002   0.00021  -0.00041  -0.00020  -3.10894
   D66       -0.18985  -0.00003  -0.00008  -0.00001  -0.00009  -0.18994
   D67       -2.01419  -0.00015   0.00090  -0.00408  -0.00319  -2.01739
   D68        1.13867  -0.00012   0.00022  -0.00287  -0.00264   1.13602
   D69        2.78775   0.00010  -0.00065   0.00075   0.00010   2.78785
   D70       -0.45851   0.00004   0.00136  -0.00632  -0.00495  -0.46346
   D71        1.38047  -0.00013   0.00132  -0.00474  -0.00343   1.37704
   D72       -1.74985  -0.00010   0.00065  -0.00353  -0.00288  -1.75273
   D73       -0.10077   0.00012  -0.00022   0.00009  -0.00014  -0.10091
   D74        2.93616   0.00006   0.00178  -0.00698  -0.00519   2.93097
   D75       -1.06108   0.00004  -0.00008   0.00251   0.00243  -1.05865
   D76        3.09346   0.00003   0.00010   0.00180   0.00190   3.09537
   D77        1.07156   0.00002  -0.00005   0.00198   0.00193   1.07349
   D78        1.04939   0.00000  -0.00016   0.00214   0.00198   1.05137
   D79       -1.07926  -0.00002   0.00002   0.00143   0.00145  -1.07780
   D80       -3.10116  -0.00003  -0.00013   0.00161   0.00148  -3.09968
   D81        3.13707   0.00001  -0.00008   0.00222   0.00214   3.13921
   D82        1.00842   0.00000   0.00010   0.00152   0.00162   1.01004
   D83       -1.01348  -0.00001  -0.00005   0.00169   0.00164  -1.01183
   D84        0.05934  -0.00007   0.00068  -0.00123  -0.00055   0.05879
   D85       -3.08162  -0.00006   0.00299  -0.00662  -0.00362  -3.08524
   D86        2.18441   0.00003   0.00063  -0.00044   0.00019   2.18460
   D87       -0.95655   0.00004   0.00294  -0.00583  -0.00288  -0.95943
   D88       -2.06909  -0.00004   0.00064  -0.00081  -0.00017  -2.06926
   D89        1.07314  -0.00003   0.00295  -0.00619  -0.00324   1.06990
   D90       -3.13905  -0.00015  -0.00170   0.00242   0.00072  -3.13833
   D91       -0.00730  -0.00002   0.00009  -0.00118  -0.00110  -0.00840
   D92        0.00199  -0.00015  -0.00372   0.00711   0.00339   0.00539
   D93        3.13374  -0.00003  -0.00193   0.00350   0.00157   3.13531
   D94        3.13724   0.00015   0.00221  -0.00301  -0.00082   3.13642
   D95        0.01174   0.00003   0.00026  -0.00029  -0.00004   0.01171
   D96       -0.00386   0.00016   0.00397  -0.00712  -0.00316  -0.00702
   D97       -3.12936   0.00004   0.00202  -0.00440  -0.00238  -3.13174
   D98        0.00062   0.00010   0.00215  -0.00457  -0.00242  -0.00180
   D99        3.08719   0.00020   0.00168  -0.00200  -0.00034   3.08685
   D100      -3.13203  -0.00001   0.00053  -0.00129  -0.00076  -3.13280
   D101      -0.04546   0.00009   0.00006   0.00127   0.00132  -0.04414
   D102       0.00443  -0.00010  -0.00280   0.00459   0.00178   0.00622
   D103      -3.12143  -0.00012  -0.00158   0.00125  -0.00033  -3.12177
   D104       3.12987   0.00002  -0.00085   0.00187   0.00101   3.13089
   D105       0.00401   0.00000   0.00037  -0.00147  -0.00110   0.00291
   D106      -0.00309   0.00001   0.00042  -0.00006   0.00037  -0.00273
   D107      -3.09160   0.00000   0.00098  -0.00227  -0.00131  -3.09291
   D108       3.12285   0.00003  -0.00078   0.00326   0.00248   3.12532
   D109       0.03434   0.00002  -0.00023   0.00104   0.00081   0.03515
   D110       0.32043   0.00001   0.00177  -0.00307  -0.00128   0.31914
   D111      -2.87375   0.00002   0.00508  -0.00697  -0.00188  -2.87564
   D112       1.90660  -0.00019   0.00174  -0.00656  -0.00483   1.90177
   D113      -2.95742  -0.00035   0.00147  -0.00490  -0.00342  -2.96084
   D114      -1.38552   0.00031   0.00395  -0.00426  -0.00030  -1.38583
   D115      -2.88514   0.00008   0.00116  -0.00020   0.00098  -2.88416
   D116       0.20387   0.00009   0.00447  -0.00409   0.00038   0.20424
   D117      -1.29896  -0.00012   0.00113  -0.00368  -0.00257  -1.30154
   D118       0.12021  -0.00028   0.00085  -0.00202  -0.00116   0.11904
   D119       1.69210   0.00037   0.00334  -0.00139   0.00196   1.69406
   D120       0.11303   0.00007  -0.00015   0.00631   0.00617   0.11920
   D121      -2.12929   0.00011  -0.00190   0.01209   0.01021  -2.11908
   D122      -0.05866   0.00007   0.00219   0.00016   0.00234  -0.05632
   D123       3.13484   0.00005  -0.00108   0.00401   0.00292   3.13776
   D124      -1.66392   0.00016   0.00244   0.00212   0.00455  -1.65937
   D125      -3.06336   0.00043   0.00259   0.00192   0.00450  -3.05886
   D126       1.65280  -0.00025  -0.00010   0.00207   0.00197   1.65477
   D127      -2.13910   0.00029  -0.00020   0.00828   0.00806  -2.13104
   D128       1.05441   0.00027  -0.00347   0.01212   0.00865   1.06305
   D129       2.53883   0.00038   0.00004   0.01023   0.01027   2.54910
   D130       1.13939   0.00065   0.00020   0.01004   0.01023   1.14962
   D131      -0.42764  -0.00003  -0.00249   0.01019   0.00770  -0.41994
   D132       0.82653  -0.00018   0.00445  -0.00545  -0.00101   0.82553
   D133      -2.33212  -0.00018   0.00441  -0.00910  -0.00471  -2.33683
   D134       0.08475   0.00019   0.00160   0.00207   0.00365   0.08840
   D135      -3.07947   0.00007  -0.00086  -0.00381  -0.00468  -3.08416
   D136      -3.04045   0.00019   0.00165   0.00557   0.00721  -3.03325
   D137       0.07851   0.00007  -0.00082  -0.00031  -0.00113   0.07738
   D138      -1.13186   0.00000   0.00070   0.00006   0.00076  -1.13110
   D139       0.91079   0.00002   0.00070   0.00021   0.00091   0.91170
   D140       3.04085  -0.00003   0.00060   0.00012   0.00072   3.04158
   D141       1.99350   0.00000   0.00066  -0.00341  -0.00275   1.99075
   D142      -2.24704   0.00002   0.00066  -0.00325  -0.00260  -2.24964
   D143      -0.11698  -0.00002   0.00056  -0.00334  -0.00278  -0.11976
   D144      -3.10640  -0.00009  -0.00552   0.00087  -0.00464  -3.11104
   D145       1.44078  -0.00062  -0.00695  -0.00077  -0.00773   1.43305
   D146      -1.48489  -0.00002  -0.00607   0.00649   0.00043  -1.48446
   D147      -0.10868  -0.00014  -0.00618   0.00368  -0.00251  -0.11119
   D148      -1.60159   0.00025  -0.00056   0.00028  -0.00029  -1.60188
   D149       0.42221  -0.00001  -0.00084  -0.00019  -0.00104   0.42117
   D150       2.50148   0.00003  -0.00080  -0.00041  -0.00121   2.50027
   D151       1.56262   0.00037   0.00190   0.00616   0.00805   1.57067
   D152      -2.69677   0.00012   0.00162   0.00568   0.00729  -2.68947
   D153      -0.61749   0.00015   0.00166   0.00547   0.00713  -0.61037
   D154       0.71442   0.00002  -0.00314   0.00529   0.00214   0.71656
   D155      -2.49179   0.00014  -0.00049   0.00400   0.00351  -2.48828
   D156      -1.35914   0.00006  -0.00293   0.00581   0.00287  -1.35626
   D157       1.71784   0.00018  -0.00028   0.00452   0.00424   1.72208
   D158       2.87686  -0.00002  -0.00298   0.00524   0.00225   2.87910
   D159      -0.32935   0.00009  -0.00032   0.00394   0.00361  -0.32574
   D160       0.91247  -0.00021   0.00021  -0.00345  -0.00322   0.90925
   D161      -2.15942  -0.00032  -0.00265  -0.00204  -0.00468  -2.16410
   D162      -0.00400  -0.00010  -0.00039  -0.00224  -0.00264  -0.00663
   D163      -2.95755  -0.00020  -0.00138  -0.00321  -0.00460  -2.96215
   D164       3.07150  -0.00001   0.00233  -0.00362  -0.00129   3.07020
   D165       0.11794  -0.00011   0.00134  -0.00459  -0.00325   0.11469
   D166      -2.66297   0.00013   0.00128   0.00397   0.00525  -2.65772
   D167       0.49681   0.00026   0.00215   0.00413   0.00627   0.50308
   D168      -1.18122  -0.00003   0.00292   0.00029   0.00320  -1.17802
   D169       2.08735  -0.00002   0.00073   0.00664   0.00738   2.09473
   D170      -2.85293   0.00002  -0.00315   0.00425   0.00110  -2.85184
   D171      -0.78188   0.00001  -0.00299   0.00368   0.00068  -0.78120
   D172       1.33264   0.00002  -0.00275   0.00267  -0.00007   1.33257
   D173       0.47507  -0.00006  -0.00411   0.00333  -0.00079   0.47428
   D174       2.54613  -0.00007  -0.00396   0.00275  -0.00120   2.54492
   D175      -1.62254  -0.00006  -0.00371   0.00175  -0.00196  -1.62450
   D176       1.07251  -0.00008  -0.00002   0.00459   0.00457   1.07708
   D177       3.11475   0.00005   0.00017   0.00518   0.00535   3.12009
   D178      -1.04576   0.00008   0.00018   0.00556   0.00574  -1.04001
   D179      -0.92664  -0.00007  -0.00010   0.00476   0.00466  -0.92198
   D180       1.11560   0.00006   0.00008   0.00535   0.00543   1.12104
   D181      -3.04490   0.00008   0.00010   0.00573   0.00583  -3.03907
   D182      -3.03672  -0.00008  -0.00019   0.00498   0.00478  -3.03194
   D183      -0.99448   0.00005   0.00000   0.00556   0.00556  -0.98893
   D184       1.12820   0.00007   0.00001   0.00594   0.00595   1.13415
   D185      -3.06741  -0.00003   0.00042   0.00041   0.00083  -3.06658
   D186      -0.98124  -0.00003   0.00042   0.00037   0.00079  -0.98046
   D187       1.11948  -0.00002   0.00044   0.00056   0.00101   1.12049
   D188      -1.05956   0.00002   0.00041   0.00086   0.00127  -1.05830
   D189       1.02660   0.00002   0.00041   0.00082   0.00122   1.02783
   D190       3.12733   0.00004   0.00043   0.00101   0.00144   3.12877
   D191       1.03535   0.00001   0.00053   0.00042   0.00095   1.03630
   D192       3.12151   0.00001   0.00053   0.00038   0.00091   3.12242
   D193      -1.06095   0.00002   0.00056   0.00057   0.00113  -1.05982
   D194      -2.58774   0.00003  -0.00079  -0.00142  -0.00222  -2.58995
   D195       0.58738  -0.00009  -0.00138  -0.00548  -0.00685   0.58053
   D196       1.54514   0.00000  -0.00086  -0.00100  -0.00187   1.54327
   D197      -1.56293  -0.00013  -0.00145  -0.00506  -0.00650  -1.56943
   D198      -0.43284   0.00005  -0.00071  -0.00109  -0.00180  -0.43464
   D199       2.74228  -0.00007  -0.00129  -0.00514  -0.00643   2.73585
   D200      -3.11249  -0.00043   0.00047  -0.00298  -0.00251  -3.11499
   D201      -0.00529  -0.00034   0.00105   0.00116   0.00221  -0.00308
   D202      -3.09466  -0.00029  -0.00379   0.00202  -0.00178  -3.09644
   D203      -1.36019   0.00026  -0.00228   0.00312   0.00085  -1.35934
   D204       1.56633  -0.00033  -0.00310  -0.00413  -0.00722   1.55911
   D205       0.17528  -0.00029  -0.00290  -0.00184  -0.00476   0.17052
   D206      -0.01515  -0.00001   0.00061   0.00272   0.00333  -0.01182
   D207       2.98638  -0.00013  -0.00354   0.00762   0.00409   2.99047
   D208      -3.12258  -0.00007   0.00005  -0.00135  -0.00131  -3.12389
   D209      -0.12105  -0.00020  -0.00410   0.00355  -0.00055  -0.12160
         Item               Value     Threshold  Converged?
 Maximum Force            0.002550     0.000450     NO 
 RMS     Force            0.000281     0.000300     YES
 Maximum Displacement     0.102060     0.001800     NO 
 RMS     Displacement     0.018340     0.001200     NO 
 Predicted change in Energy=-7.654816D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.597703    1.244831    1.156523
      2          6           0       -6.112249    0.288474    0.060638
      3          6           0       -5.221359   -0.958166   -0.128214
      4          6           0       -3.854973   -0.639721   -0.723657
      5          8           0       -3.644408    0.325777   -1.503241
      6          8           0       -2.872164   -1.502410   -0.359788
      7          6           0       -2.555917    4.844079   -1.585020
      8          6           0       -1.270287    4.869356   -2.439589
      9          6           0       -0.383205    3.680368   -2.182086
     10          6           0       -0.469413    2.639543   -1.270316
     11          7           0        0.773451    3.405770   -2.933064
     12          6           0        1.334233    2.236339   -2.475113
     13          7           0        0.600983    1.754338   -1.465066
     14          6           0        4.564863    3.473612    2.391434
     15          6           0        4.864075    1.975379    2.606817
     16          6           0        3.906059    1.072411    1.875727
     17          6           0        2.854966    1.327519    1.007351
     18          7           0        3.950999   -0.328380    1.983061
     19          6           0        2.951945   -0.867357    1.208930
     20          7           0        2.277412    0.118884    0.607487
     21          1           0       -4.598928    1.625388    0.905334
     22          1           0       -5.544134    0.737977    2.131381
     23          1           0       -6.266235    2.108042    1.266890
     24          1           0       -7.129935   -0.042343    0.311317
     25          1           0       -6.169695    0.825022   -0.894338
     26          1           0       -5.076216   -1.496034    0.816465
     27          1           0       -5.713575   -1.658965   -0.820147
     28          1           0       -3.141712    3.938490   -1.781575
     29          1           0       -3.181473    5.713097   -1.817513
     30          1           0       -2.320343    4.876813   -0.514016
     31          1           0       -1.547751    4.892670   -3.504309
     32          1           0       -0.716804    5.799738   -2.240876
     33          1           0       -1.220125    2.447437   -0.522796
     34          1           0        1.122361    3.967341   -3.699504
     35          1           0        2.213033    1.767551   -2.886947
     36          1           0        4.637675    3.745271    1.331146
     37          1           0        3.559938    3.732259    2.746163
     38          1           0        5.285827    4.085864    2.944203
     39          1           0        4.828154    1.752246    3.683931
     40          1           0        5.893176    1.762414    2.279953
     41          1           0        2.476017    2.272361    0.657966
     42          1           0        4.604160   -0.852492    2.551632
     43          1           0        2.734008   -1.918337    1.109865
     44          8           0       -0.841082   -0.770088   -1.531931
     45          1           0       -1.241538   -0.076294   -2.099114
     46          1           0       -1.914613   -1.220776   -0.835388
     47          6           0        2.818504   -1.976812   -2.353361
     48          8           0        2.218575   -0.884277   -2.123566
     49          7           0        2.158216   -3.173709   -2.384428
     50          6           0        0.704810   -3.274979   -2.263961
     51          6           0        0.203548   -3.465357   -0.827043
     52          8           0        0.722703   -2.818023    0.144309
     53          7           0       -0.857226   -4.293584   -0.684043
     54          1           0        0.251759   -2.324233   -2.581120
     55          1           0        0.346427   -4.079583   -2.916130
     56          1           0        2.694697   -4.021762   -2.522590
     57          1           0       -1.245489   -4.719271   -1.518736
     58          6           0       -1.624622   -4.443282    0.565928
     59          1           0       -2.216771   -5.361322    0.509216
     60          1           0       -0.934677   -4.523950    1.411263
     61          1           0       -2.288277   -3.581526    0.701531
     62          6           0        4.309840   -2.007666   -2.634358
     63          1           0        4.507290   -1.477154   -3.573200
     64          1           0        4.838890   -1.472214   -1.839389
     65          1           0        4.713570   -3.022174   -2.716445
     66          6           0       -1.716351   -0.001456    4.670798
     67          1           0       -1.910467   -1.076960    4.809732
     68          1           0       -2.514127    0.510555    5.225158
     69          6           0       -1.856371    0.392845    3.181720
     70          1           0       -2.883425    0.200738    2.836832
     71          1           0       -1.682861    1.467503    3.058769
     72          8           0       -0.540079    0.306666    1.151166
     73          6           0       -0.932317   -0.312198    2.193915
     74          7           0       -0.575630   -1.597853    2.432480
     75          1           0       -0.910093   -2.075242    3.257979
     76          1           0       -0.066413   -2.126324    1.714335
     77          6           0       -0.351389    0.375119    5.286342
     78          1           0       -0.182716    1.457968    5.220920
     79          1           0       -0.308990    0.093126    6.345494
     80          1           0        0.478174   -0.125946    4.770016
     81         29           0        0.679183   -0.131851   -0.564289
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0942638      0.0763515      0.0702585
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5077.2496486343 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33494 LenP2D=  120994.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.48D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999984    0.003457    0.002125   -0.003873 Ang=   0.64 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48806654     A.U. after   14 cycles
            NFock= 14  Conv=0.57D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33494 LenP2D=  120994.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000110990    0.000276266   -0.000116174
      3        6           0.000245853   -0.000257685   -0.000438687
      4        6           0.000178237   -0.000755114    0.000280274
      5        8          -0.000028163    0.000123496    0.000207202
      6        8          -0.000391114    0.000098733    0.000168191
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000020460    0.000037691   -0.000091647
      9        6           0.000342089    0.000276800    0.000375114
     10        6           0.000062975   -0.000278822   -0.000346202
     11        7          -0.000076690   -0.000138544   -0.000132223
     12        6          -0.000093388   -0.000005794   -0.000062912
     13        7          -0.000021983    0.000023555   -0.000020293
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000084269    0.000089532   -0.000001756
     16        6          -0.000120755   -0.000240613   -0.000767531
     17        6           0.000200597   -0.000316809    0.000488581
     18        7           0.000418964   -0.000178723    0.000299681
     19        6          -0.000836942   -0.000174430    0.000357604
     20        7           0.000651915    0.001728795   -0.000839406
     21        1           0.000062714    0.000086450   -0.000052209
     22        1          -0.000002935   -0.000019999    0.000038175
     23        1          -0.000026136   -0.000027738    0.000082093
     24        1          -0.000012303    0.000011939   -0.000044514
     25        1           0.000035555   -0.000100527    0.000041373
     26        1          -0.000077328    0.000032056    0.000063424
     27        1          -0.000074433    0.000306719    0.000126876
     28        1          -0.000010916    0.000005669    0.000077938
     29        1          -0.000046014   -0.000030434   -0.000025628
     30        1           0.000013926    0.000044415    0.000008079
     31        1          -0.000055051    0.000021285   -0.000041995
     32        1          -0.000043744   -0.000026367    0.000056447
     33        1           0.000048762    0.000051603    0.000081002
     34        1          -0.000007604   -0.000028181    0.000026195
     35        1           0.000026151    0.000016570   -0.000027772
     36        1           0.000043919    0.000003061   -0.000005986
     37        1           0.000042744   -0.000035387   -0.000025037
     38        1           0.000030559    0.000016985   -0.000014297
     39        1           0.000050669    0.000042821   -0.000034898
     40        1          -0.000048391    0.000008115   -0.000021224
     41        1           0.000116146    0.000023138    0.000067193
     42        1           0.000103948    0.000064788    0.000045365
     43        1           0.000063691   -0.000021171   -0.000095018
     44        8          -0.001553250   -0.000298660   -0.000114914
     45        1           0.000189860    0.000591841   -0.000316169
     46        1           0.001293505    0.000164328    0.000127175
     47        6           0.000100752   -0.000727831   -0.000031505
     48        8          -0.000100857    0.000052591   -0.000296026
     49        7          -0.000068750    0.000339321    0.000430669
     50        6           0.000236167    0.000066392   -0.000256426
     51        6          -0.000147266   -0.000356586    0.001001849
     52        8           0.000292237    0.000091981   -0.000691503
     53        7           0.000188811    0.000219026   -0.000355353
     54        1          -0.000015094    0.000033751    0.000106371
     55        1          -0.000076940    0.000038255   -0.000044092
     56        1          -0.000010601   -0.000010094   -0.000214465
     57        1          -0.000123134    0.000025640    0.000037746
     58        6          -0.000070911   -0.000135478   -0.000013211
     59        1          -0.000005005   -0.000107921   -0.000022173
     60        1          -0.000040330    0.000030907    0.000119463
     61        1          -0.000036384   -0.000018530    0.000038038
     62        6          -0.000140482    0.000128379   -0.000037202
     63        1           0.000023240    0.000005610   -0.000024197
     64        1           0.000022228    0.000014232    0.000019680
     65        1           0.000001960   -0.000012308    0.000022570
     66        6           0.000135889   -0.000051957   -0.000000748
     67        1           0.000010697    0.000021421    0.000005867
     68        1           0.000004312    0.000034774    0.000009290
     69        6          -0.000130598   -0.000071955    0.000117707
     70        1          -0.000000955    0.000012678   -0.000111398
     71        1          -0.000062593    0.000045041   -0.000024686
     72        8           0.000404512    0.000077382    0.000312352
     73        6           0.000311621   -0.000805746    0.000062592
     74        7          -0.000363112    0.000747868   -0.000351422
     75        1          -0.000003690    0.000033888    0.000039829
     76        1           0.000163338   -0.000039668    0.000013365
     77        6          -0.000013434    0.000018608   -0.000017928
     78        1           0.000001578    0.000001927    0.000005199
     79        1          -0.000011615   -0.000007682   -0.000006579
     80        1          -0.000019390   -0.000005929   -0.000021586
     81       29          -0.000733230   -0.000887669    0.000838544
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001728795 RMS     0.000289977

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000992780 RMS     0.000162962
 Search for a local minimum.
 Step number  13 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    6    7    8    9
                                                     10   11   12   13
 DE= -9.91D-05 DEPred=-7.65D-05 R= 1.29D+00
 TightC=F SS=  1.41D+00  RLast= 6.63D-02 DXNew= 9.9605D-01 1.9902D-01
 Trust test= 1.29D+00 RLast= 6.63D-02 DXMaxT set to 5.92D-01
 ITU=  1  1  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00272   0.00327   0.00453   0.00480   0.00546
     Eigenvalues ---    0.00572   0.00687   0.00715   0.00736   0.00902
     Eigenvalues ---    0.00973   0.01085   0.01127   0.01200   0.01271
     Eigenvalues ---    0.01312   0.01380   0.01446   0.01473   0.01573
     Eigenvalues ---    0.01612   0.01652   0.01720   0.01829   0.01831
     Eigenvalues ---    0.01853   0.01939   0.01958   0.01981   0.02126
     Eigenvalues ---    0.02189   0.02209   0.02281   0.02286   0.02311
     Eigenvalues ---    0.02439   0.02540   0.02738   0.02822   0.03033
     Eigenvalues ---    0.03151   0.03229   0.03305   0.03437   0.03576
     Eigenvalues ---    0.03616   0.03975   0.04043   0.04176   0.04368
     Eigenvalues ---    0.04699   0.04703   0.04898   0.05136   0.05218
     Eigenvalues ---    0.05310   0.05364   0.05381   0.05405   0.05407
     Eigenvalues ---    0.05424   0.05454   0.05476   0.05477   0.05530
     Eigenvalues ---    0.05530   0.06360   0.06659   0.06805   0.06907
     Eigenvalues ---    0.07406   0.07483   0.07592   0.07757   0.08344
     Eigenvalues ---    0.08494   0.08694   0.08998   0.09359   0.09433
     Eigenvalues ---    0.09505   0.09690   0.09881   0.10058   0.10088
     Eigenvalues ---    0.10526   0.10809   0.11223   0.11564   0.12204
     Eigenvalues ---    0.12346   0.12803   0.12852   0.12907   0.13266
     Eigenvalues ---    0.13371   0.13820   0.14159   0.15153   0.15378
     Eigenvalues ---    0.15846   0.15978   0.15989   0.15990   0.15994
     Eigenvalues ---    0.15996   0.15997   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16009   0.16016   0.16032   0.16052
     Eigenvalues ---    0.16136   0.16157   0.16414   0.16829   0.19079
     Eigenvalues ---    0.20063   0.21244   0.21885   0.21942   0.21975
     Eigenvalues ---    0.22062   0.22193   0.22311   0.22429   0.22756
     Eigenvalues ---    0.23031   0.23072   0.23478   0.23968   0.24201
     Eigenvalues ---    0.24697   0.24789   0.24894   0.25015   0.25115
     Eigenvalues ---    0.25328   0.26606   0.27942   0.28003   0.28127
     Eigenvalues ---    0.28159   0.28187   0.28238   0.28344   0.29546
     Eigenvalues ---    0.30014   0.30649   0.30916   0.31708   0.31728
     Eigenvalues ---    0.33510   0.33579   0.33608   0.33622   0.33631
     Eigenvalues ---    0.33634   0.33637   0.33663   0.33751   0.33795
     Eigenvalues ---    0.33900   0.33905   0.33923   0.33945   0.33953
     Eigenvalues ---    0.33963   0.34008   0.34019   0.34029   0.34043
     Eigenvalues ---    0.34061   0.34100   0.34108   0.34142   0.34160
     Eigenvalues ---    0.34171   0.34182   0.34199   0.34271   0.34276
     Eigenvalues ---    0.34333   0.34405   0.35062   0.35284   0.36272
     Eigenvalues ---    0.36314   0.36371   0.36405   0.39367   0.39622
     Eigenvalues ---    0.42439   0.42628   0.43507   0.45293   0.45426
     Eigenvalues ---    0.45479   0.45606   0.45618   0.45722   0.45892
     Eigenvalues ---    0.49185   0.49358   0.49461   0.49522   0.53318
     Eigenvalues ---    0.53695   0.54996   0.55049   0.55491   0.57186
     Eigenvalues ---    0.72394   0.74291   0.75574   0.801841000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-3.34575732D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.55553   -0.30110   -0.31441   -0.14251    0.20248
 Iteration  1 RMS(Cart)=  0.03443142 RMS(Int)=  0.00012016
 Iteration  2 RMS(Cart)=  0.00052190 RMS(Int)=  0.00002145
 Iteration  3 RMS(Cart)=  0.00000019 RMS(Int)=  0.00002145
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00005   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00005   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00004   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00000   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00003   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00006   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00019   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248  -0.00007   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564  -0.00005   0.00000   0.00000   0.00000   4.71564
    R1        2.91554   0.00003  -0.00011   0.00008  -0.00002   2.91552
    R2        2.07480  -0.00008  -0.00017  -0.00020  -0.00037   2.07443
    R3        2.07880   0.00002   0.00000   0.00006   0.00005   2.07885
    R4        2.07375   0.00001   0.00004   0.00001   0.00006   2.07381
    R5        2.91745  -0.00021  -0.00011  -0.00098  -0.00109   2.91635
    R6        2.07695  -0.00002  -0.00006  -0.00004  -0.00009   2.07685
    R7        2.07282   0.00002   0.00008   0.00003   0.00011   2.07293
    R8        2.88019  -0.00007  -0.00038  -0.00048  -0.00086   2.87932
    R9        2.07249   0.00008   0.00001   0.00034   0.00035   2.07284
   R10        2.08056   0.00008   0.00009   0.00003   0.00012   2.08068
   R11        2.37856  -0.00022  -0.00082  -0.00081  -0.00162   2.37694
   R12        2.56512   0.00018   0.00104   0.00118   0.00223   2.56735
   R13        4.73960   0.00015   0.01445   0.01874   0.03318   4.77279
   R14        2.08934  -0.00027  -0.00871  -0.00671  -0.01543   2.07390
   R15        2.91764  -0.00004   0.00006  -0.00022  -0.00017   2.91746
   R16        2.07171  -0.00002  -0.00001  -0.00001  -0.00001   2.07170
   R17        2.07058   0.00000   0.00001  -0.00002  -0.00001   2.07057
   R18        2.07321   0.00001  -0.00002   0.00003   0.00001   2.07322
   R19        2.84522  -0.00008  -0.00001   0.00014   0.00013   2.84536
   R20        2.07969   0.00003   0.00006   0.00006   0.00012   2.07981
   R21        2.07994   0.00006   0.00001   0.00015   0.00016   2.08009
   R22        2.61989  -0.00028  -0.00004  -0.00017  -0.00019   2.61970
   R23        2.65722   0.00014  -0.00007   0.00016   0.00009   2.65731
   R24        2.65051   0.00017   0.00009   0.00051   0.00061   2.65112
   R25        2.03465   0.00010   0.00010   0.00018   0.00027   2.03492
   R26        2.59916   0.00006   0.00001  -0.00017  -0.00017   2.59899
   R27        1.91276   0.00000   0.00000   0.00001   0.00002   1.91278
   R28        2.52841   0.00010  -0.00001   0.00017   0.00017   2.52857
   R29        2.03675   0.00000  -0.00001  -0.00004  -0.00005   2.03670
   R30        3.95275   0.00013  -0.00809  -0.00532  -0.01340   3.93935
   R31        2.91571  -0.00007  -0.00002  -0.00031  -0.00033   2.91538
   R32        2.07294   0.00000  -0.00001   0.00001   0.00000   2.07295
   R33        2.07234   0.00004   0.00003   0.00008   0.00010   2.07244
   R34        2.07026  -0.00004  -0.00001  -0.00005  -0.00005   2.07021
   R35        2.84568  -0.00004  -0.00010  -0.00017  -0.00027   2.84541
   R36        2.07978  -0.00002   0.00004  -0.00006  -0.00002   2.07976
   R37        2.07977   0.00005   0.00005   0.00014   0.00019   2.07996
   R38        2.62117  -0.00021  -0.00018  -0.00037  -0.00056   2.62061
   R39        2.65623  -0.00007  -0.00007  -0.00011  -0.00019   2.65604
   R40        2.64174   0.00032   0.00019   0.00067   0.00085   2.64259
   R41        2.03389   0.00000   0.00004   0.00000   0.00003   2.03393
   R42        2.59649  -0.00027   0.00010  -0.00028  -0.00017   2.59632
   R43        1.91282  -0.00001  -0.00007  -0.00001  -0.00008   1.91273
   R44        2.52786   0.00013  -0.00021  -0.00005  -0.00025   2.52760
   R45        2.03694   0.00000  -0.00016  -0.00015  -0.00031   2.03663
   R46        3.77485  -0.00077  -0.00168  -0.00084  -0.00253   3.77232
   R47        1.85483  -0.00011   0.00015  -0.00001   0.00014   1.85497
   R48        2.56388   0.00091   0.01716   0.01805   0.03521   2.59909
   R49        3.61273  -0.00020  -0.00411  -0.00157  -0.00570   3.60703
   R50        2.39508  -0.00020  -0.00026  -0.00053  -0.00080   2.39428
   R51        2.58382   0.00039   0.00032   0.00100   0.00131   2.58513
   R52        2.86840   0.00010   0.00018   0.00035   0.00053   2.86893
   R53        4.37798   0.00012   0.00544   0.00444   0.00989   4.38786
   R54        2.76259   0.00014  -0.00023   0.00045   0.00021   2.76281
   R55        1.91422   0.00003   0.00005   0.00002   0.00008   1.91430
   R56        2.89828   0.00010  -0.00020   0.00008  -0.00013   2.89815
   R57        2.07849  -0.00007  -0.00019  -0.00011  -0.00030   2.07819
   R58        2.07108   0.00003   0.00010   0.00000   0.00009   2.07118
   R59        2.41418  -0.00077  -0.00011  -0.00091  -0.00102   2.41317
   R60        2.55753  -0.00007  -0.00006   0.00020   0.00014   2.55766
   R61        5.25042  -0.00020  -0.01264  -0.02091  -0.03354   5.21688
   R62        1.91662  -0.00007   0.00005  -0.00010  -0.00006   1.91657
   R63        2.78613  -0.00001  -0.00008   0.00024   0.00016   2.78630
   R64        2.06720  -0.00009  -0.00012  -0.00021  -0.00033   2.06687
   R65        2.06761   0.00012   0.00005   0.00021   0.00027   2.06788
   R66        2.07134   0.00000   0.00005   0.00003   0.00008   2.07142
   R67        2.07169   0.00001   0.00007  -0.00002   0.00005   2.07174
   R68        2.06886   0.00000  -0.00007   0.00005  -0.00002   2.06884
   R69        2.06920  -0.00001   0.00003  -0.00004  -0.00001   2.06919
   R70        2.08187   0.00002   0.00007  -0.00003   0.00004   2.08190
   R71        2.07519  -0.00001   0.00001  -0.00004  -0.00004   2.07515
   R72        2.92293  -0.00003   0.00005  -0.00012  -0.00007   2.92286
   R73        2.91767   0.00002   0.00005   0.00005   0.00009   2.91776
   R74        2.07929   0.00004  -0.00002   0.00020   0.00018   2.07948
   R75        2.07019  -0.00003   0.00006  -0.00006   0.00000   2.07019
   R76        2.88251  -0.00008  -0.00028  -0.00022  -0.00050   2.88201
   R77        2.40832  -0.00025  -0.00009  -0.00039  -0.00048   2.40784
   R78        4.06255   0.00027   0.00090   0.00270   0.00359   4.06615
   R79        2.56129   0.00071   0.00064   0.00115   0.00179   2.56308
   R80        1.90967   0.00005   0.00001  -0.00005  -0.00005   1.90962
   R81        1.94037  -0.00011   0.00012   0.00023   0.00035   1.94072
   R82        2.07465   0.00000   0.00002   0.00000   0.00002   2.07467
   R83        2.07278  -0.00001  -0.00001  -0.00001  -0.00002   2.07276
   R84        2.07512   0.00002  -0.00002   0.00000  -0.00001   2.07511
    A1        1.93449  -0.00016  -0.00029  -0.00098  -0.00127   1.93322
    A2        1.93917   0.00005   0.00010   0.00029   0.00039   1.93956
    A3        1.93463   0.00014   0.00026   0.00083   0.00109   1.93572
    A4        1.89457   0.00003  -0.00015   0.00008  -0.00006   1.89452
    A5        1.88026   0.00001   0.00005   0.00011   0.00016   1.88042
    A6        1.87861  -0.00008   0.00002  -0.00033  -0.00032   1.87829
    A7        1.97684  -0.00022   0.00016  -0.00155  -0.00141   1.97543
    A8        1.91068   0.00011  -0.00023   0.00072   0.00050   1.91118
    A9        1.90992  -0.00003   0.00022  -0.00043  -0.00020   1.90972
   A10        1.89566   0.00003  -0.00062   0.00024  -0.00038   1.89528
   A11        1.89516   0.00015   0.00049   0.00115   0.00164   1.89681
   A12        1.87267  -0.00004  -0.00003  -0.00006  -0.00009   1.87258
   A13        1.97840   0.00004   0.00053   0.00072   0.00123   1.97964
   A14        1.94660   0.00002   0.00008  -0.00071  -0.00064   1.94597
   A15        1.91015   0.00014   0.00034   0.00284   0.00319   1.91334
   A16        1.89689  -0.00011  -0.00043  -0.00119  -0.00161   1.89528
   A17        1.86321  -0.00002  -0.00013  -0.00016  -0.00028   1.86292
   A18        1.86329  -0.00009  -0.00047  -0.00163  -0.00210   1.86119
   A19        2.15582   0.00027   0.00144   0.00237   0.00383   2.15965
   A20        1.99499  -0.00022  -0.00136  -0.00215  -0.00351   1.99148
   A21        2.13224  -0.00005  -0.00015  -0.00018  -0.00035   2.13190
   A22        1.75631   0.00012  -0.00064  -0.00184  -0.00253   1.75379
   A23        1.92822  -0.00008   0.00150   0.00134   0.00278   1.93100
   A24        1.93823   0.00007   0.00019   0.00061   0.00080   1.93904
   A25        1.92300  -0.00009  -0.00018  -0.00032  -0.00050   1.92250
   A26        1.94018   0.00002   0.00005  -0.00015  -0.00010   1.94008
   A27        1.88813   0.00003   0.00005   0.00031   0.00036   1.88850
   A28        1.89063  -0.00006  -0.00009  -0.00055  -0.00065   1.88997
   A29        1.88185   0.00003  -0.00002   0.00010   0.00008   1.88193
   A30        1.96385   0.00010   0.00022   0.00135   0.00159   1.96544
   A31        1.90276   0.00003   0.00012   0.00052   0.00064   1.90340
   A32        1.90990  -0.00005  -0.00016  -0.00085  -0.00101   1.90889
   A33        1.90788  -0.00007  -0.00017  -0.00013  -0.00031   1.90756
   A34        1.91811  -0.00005   0.00007  -0.00081  -0.00074   1.91737
   A35        1.85828   0.00002  -0.00010  -0.00015  -0.00024   1.85804
   A36        2.30326   0.00024  -0.00020   0.00140   0.00121   2.30447
   A37        2.15019  -0.00030   0.00019  -0.00148  -0.00131   2.14889
   A38        1.82945   0.00005  -0.00001   0.00015   0.00014   1.82958
   A39        1.91245   0.00003  -0.00015  -0.00014  -0.00029   1.91216
   A40        2.25739   0.00003  -0.00002   0.00033   0.00030   2.25769
   A41        2.11285  -0.00006   0.00023  -0.00015   0.00007   2.11293
   A42        1.90032  -0.00001   0.00023  -0.00001   0.00022   1.90055
   A43        2.18904  -0.00001   0.00000  -0.00002  -0.00001   2.18903
   A44        2.19357   0.00002  -0.00021   0.00003  -0.00018   2.19339
   A45        1.91156  -0.00006  -0.00030   0.00005  -0.00024   1.91132
   A46        2.18343   0.00003   0.00042   0.00012   0.00054   2.18397
   A47        2.18782   0.00004  -0.00012  -0.00015  -0.00027   2.18755
   A48        1.87098  -0.00001   0.00024  -0.00007   0.00016   1.87114
   A49        2.13868  -0.00015  -0.00098  -0.00050  -0.00145   2.13723
   A50        2.25165   0.00016   0.00075   0.00077   0.00150   2.25315
   A51        1.94178   0.00000  -0.00003  -0.00018  -0.00021   1.94157
   A52        1.94075   0.00004   0.00000   0.00021   0.00021   1.94097
   A53        1.92263   0.00001  -0.00002   0.00018   0.00016   1.92278
   A54        1.89133  -0.00004  -0.00011  -0.00040  -0.00051   1.89082
   A55        1.88138   0.00001   0.00017   0.00018   0.00035   1.88173
   A56        1.88392  -0.00001   0.00000   0.00001   0.00001   1.88393
   A57        1.97264   0.00013   0.00052   0.00014   0.00063   1.97327
   A58        1.90409   0.00002   0.00010   0.00004   0.00015   1.90424
   A59        1.90474  -0.00006  -0.00029   0.00003  -0.00025   1.90449
   A60        1.91008  -0.00009  -0.00002  -0.00046  -0.00047   1.90961
   A61        1.91204  -0.00003  -0.00032   0.00018  -0.00013   1.91190
   A62        1.85663   0.00003  -0.00002   0.00007   0.00004   1.85667
   A63        2.31278   0.00038   0.00025   0.00098   0.00121   2.31400
   A64        2.14143  -0.00042  -0.00028  -0.00118  -0.00145   2.13998
   A65        1.82898   0.00003   0.00003   0.00021   0.00023   1.82920
   A66        1.91042  -0.00002  -0.00039  -0.00017  -0.00057   1.90985
   A67        2.25427   0.00006  -0.00009   0.00021   0.00012   2.25439
   A68        2.11843  -0.00004   0.00048   0.00001   0.00050   2.11893
   A69        1.90144   0.00012   0.00037   0.00009   0.00044   1.90188
   A70        2.18895   0.00002   0.00016   0.00060   0.00076   2.18971
   A71        2.19266  -0.00014  -0.00053  -0.00058  -0.00111   2.19155
   A72        1.90790   0.00001  -0.00063   0.00007  -0.00058   1.90733
   A73        2.19108   0.00011   0.00021   0.00048   0.00069   2.19176
   A74        2.18412  -0.00012   0.00046  -0.00059  -0.00012   2.18399
   A75        1.87601  -0.00013   0.00061  -0.00011   0.00049   1.87650
   A76        2.22291  -0.00086  -0.00121  -0.00560  -0.00683   2.21608
   A77        2.18297   0.00099   0.00067   0.00566   0.00635   2.18932
   A78        1.78098  -0.00029  -0.00282  -0.00463  -0.00749   1.77349
   A79        1.96161   0.00051  -0.00318   0.00112  -0.00208   1.95952
   A80        2.07175  -0.00015  -0.00091  -0.00199  -0.00304   2.06871
   A81        1.94647   0.00018  -0.00035  -0.00060  -0.00105   1.94543
   A82        2.12954   0.00012   0.00046   0.00055   0.00100   2.13054
   A83        2.11315   0.00011   0.00000   0.00034   0.00033   2.11348
   A84        2.04032  -0.00024  -0.00050  -0.00078  -0.00129   2.03904
   A85        2.36960  -0.00019  -0.00048  -0.00115  -0.00162   2.36798
   A86        2.13990   0.00002   0.00009   0.00090   0.00097   2.14086
   A87        2.07168  -0.00003  -0.00012  -0.00051  -0.00064   2.07104
   A88        2.07120   0.00000  -0.00009  -0.00061  -0.00071   2.07049
   A89        1.99406   0.00003   0.00022   0.00012   0.00033   1.99439
   A90        1.90273  -0.00001  -0.00010   0.00023   0.00014   1.90287
   A91        1.90384  -0.00005  -0.00023  -0.00061  -0.00084   1.90300
   A92        1.81608  -0.00011  -0.00040  -0.00072  -0.00112   1.81496
   A93        1.93853   0.00010   0.00055   0.00045   0.00100   1.93954
   A94        1.90531   0.00004  -0.00006   0.00057   0.00051   1.90582
   A95        2.11372  -0.00002  -0.00021  -0.00104  -0.00123   2.11248
   A96        2.01654   0.00005   0.00004   0.00058   0.00061   2.01715
   A97        2.15108  -0.00004   0.00016   0.00042   0.00058   2.15166
   A98        1.86461   0.00028   0.00329   0.00409   0.00740   1.87202
   A99        2.06002   0.00018  -0.00016   0.00040   0.00024   2.06026
   A100       2.16479  -0.00049   0.00011  -0.00128  -0.00118   2.16362
   A101       2.04413   0.00030   0.00008   0.00090   0.00099   2.04512
   A102       1.89970  -0.00002  -0.00011   0.00007  -0.00005   1.89965
   A103       1.91165   0.00007  -0.00002  -0.00026  -0.00028   1.91137
   A104       1.91793   0.00000   0.00034   0.00096   0.00131   1.91923
   A105       1.89602   0.00000  -0.00021  -0.00027  -0.00048   1.89555
   A106       1.91608  -0.00001   0.00076   0.00022   0.00098   1.91706
   A107       1.92216  -0.00004  -0.00075  -0.00074  -0.00149   1.92067
   A108       1.90250  -0.00002   0.00010  -0.00057  -0.00047   1.90203
   A109       1.90754  -0.00003  -0.00040   0.00024  -0.00016   1.90739
   A110       1.97683   0.00001   0.00015  -0.00001   0.00015   1.97698
   A111       1.87353   0.00004   0.00022   0.00036   0.00058   1.87412
   A112       1.89415   0.00001  -0.00014   0.00006  -0.00008   1.89407
   A113       1.90647   0.00000   0.00008  -0.00007   0.00000   1.90647
   A114       1.83745  -0.00003   0.00013  -0.00020  -0.00006   1.83739
   A115       1.93299   0.00003  -0.00026  -0.00005  -0.00031   1.93268
   A116       1.92155   0.00003   0.00014   0.00030   0.00044   1.92199
   A117       1.87693   0.00006  -0.00015   0.00034   0.00019   1.87711
   A118       1.90421   0.00004   0.00014   0.00009   0.00023   1.90444
   A119       1.98413  -0.00012   0.00000  -0.00046  -0.00045   1.98368
   A120       1.91957   0.00003  -0.00004   0.00034   0.00030   1.91987
   A121       1.92174   0.00003   0.00034  -0.00017   0.00017   1.92191
   A122       2.03843   0.00009  -0.00051   0.00083   0.00032   2.03875
   A123       1.85869   0.00001   0.00023  -0.00020   0.00003   1.85872
   A124       1.85644  -0.00009  -0.00042   0.00023  -0.00019   1.85626
   A125       1.85959  -0.00007   0.00045  -0.00114  -0.00069   1.85889
   A126       2.38678  -0.00080   0.00493   0.00093   0.00586   2.39264
   A127       2.08502   0.00018  -0.00041   0.00008  -0.00034   2.08468
   A128       2.07588   0.00040   0.00016   0.00182   0.00197   2.07784
   A129       2.12192  -0.00058   0.00038  -0.00208  -0.00171   2.12020
   A130       2.09993   0.00004   0.00049   0.00073   0.00121   2.10114
   A131       2.08933  -0.00005  -0.00103  -0.00172  -0.00276   2.08657
   A132       2.08556   0.00000   0.00119   0.00114   0.00231   2.08787
   A133       1.93118   0.00000   0.00002  -0.00010  -0.00008   1.93110
   A134       1.93525   0.00002   0.00001   0.00012   0.00012   1.93537
   A135       1.94885   0.00000   0.00002   0.00001   0.00003   1.94888
   A136       1.88092  -0.00001  -0.00001  -0.00008  -0.00009   1.88084
   A137       1.88176   0.00000  -0.00009  -0.00010  -0.00019   1.88157
   A138       1.88338   0.00000   0.00005   0.00015   0.00020   1.88358
   A139       1.74096   0.00041  -0.00069   0.00317   0.00246   1.74342
   A140       1.62417   0.00006   0.00299   0.00533   0.00831   1.63247
   A141       1.59867  -0.00004  -0.00205  -0.00221  -0.00429   1.59438
   A142       1.70974   0.00006   0.00261   0.00225   0.00484   1.71458
   A143       2.91775  -0.00047  -0.00235  -0.00857  -0.01092   2.90683
   A144       1.47459  -0.00003  -0.00419  -0.00233  -0.00656   1.46803
   A145       1.53000  -0.00029  -0.00186  -0.00535  -0.00719   1.52281
   A146       1.53087   0.00020  -0.00193  -0.00154  -0.00342   1.52745
   A147       1.65018   0.00001   0.00342   0.00097   0.00436   1.65454
   A148       1.38857  -0.00018  -0.00055  -0.00330  -0.00385   1.38472
   A149       1.59178  -0.00025   0.00223   0.00155   0.00380   1.59558
   A150       1.41744   0.00014   0.00065   0.00234   0.00298   1.42042
   A151       1.57338  -0.00017  -0.00066  -0.00219  -0.00287   1.57051
   A152       3.01017   0.00010   0.00168   0.00271   0.00433   3.01450
   A153       3.27096   0.00012  -0.00255  -0.00218  -0.00473   3.26622
   A154       3.30840   0.00002   0.00056   0.00004   0.00056   3.30896
   A155       3.17887  -0.00023  -0.00348   0.00281  -0.00073   3.17814
   A156       3.27998  -0.00008   0.00182   0.00005   0.00187   3.28186
   A157       3.25130  -0.00024   0.00624   0.00347   0.00971   3.26102
    D1        1.06826   0.00000   0.00048  -0.00054  -0.00005   1.06820
    D2       -3.09666  -0.00002  -0.00037  -0.00076  -0.00113  -3.09778
    D3       -1.04884  -0.00003  -0.00041  -0.00066  -0.00106  -1.04990
    D4       -1.03984   0.00004   0.00080  -0.00018   0.00062  -1.03922
    D5        1.07843   0.00001  -0.00006  -0.00039  -0.00046   1.07797
    D6        3.12625   0.00001  -0.00010  -0.00029  -0.00040   3.12586
    D7       -3.12788   0.00001   0.00053  -0.00050   0.00004  -3.12784
    D8       -1.00961  -0.00002  -0.00032  -0.00071  -0.00104  -1.01065
    D9        1.03821  -0.00002  -0.00037  -0.00061  -0.00098   1.03723
   D10       -1.19751   0.00009  -0.00375   0.00011  -0.00364  -1.20115
   D11        0.95023   0.00001  -0.00386  -0.00147  -0.00533   0.94490
   D12        3.00805  -0.00001  -0.00417  -0.00212  -0.00629   3.00177
   D13        2.95897   0.00007  -0.00311   0.00004  -0.00307   2.95590
   D14       -1.17647  -0.00001  -0.00322  -0.00154  -0.00476  -1.18123
   D15        0.88135  -0.00003  -0.00353  -0.00219  -0.00572   0.87563
   D16        0.92786   0.00003  -0.00301  -0.00064  -0.00365   0.92421
   D17        3.07561  -0.00006  -0.00312  -0.00222  -0.00535   3.07027
   D18       -1.14975  -0.00008  -0.00343  -0.00287  -0.00630  -1.15606
   D19       -0.51530  -0.00010   0.00522   0.01804   0.02325  -0.49205
   D20        2.64354   0.00014   0.00985   0.01504   0.02487   2.66841
   D21       -2.69020  -0.00009   0.00507   0.01935   0.02442  -2.66578
   D22        0.46863   0.00015   0.00970   0.01635   0.02604   0.49468
   D23        1.58910   0.00008   0.00589   0.02190   0.02779   1.61689
   D24       -1.53524   0.00032   0.01051   0.01891   0.02941  -1.50584
   D25       -3.05546   0.00024   0.00517   0.00821   0.01331  -3.04216
   D26        0.06756  -0.00002   0.00020   0.01143   0.01154   0.07910
   D27        3.12945  -0.00032  -0.00521  -0.00083  -0.00609   3.12336
   D28        0.00485  -0.00009  -0.00066  -0.00381  -0.00455   0.00030
   D29       -0.17999  -0.00007  -0.00399  -0.02450  -0.02861  -0.20860
   D30       -0.12534  -0.00007  -0.00412  -0.01444  -0.01875  -0.14408
   D31        2.01623   0.00028  -0.01161  -0.01717  -0.02880   1.98742
   D32       -1.02918   0.00001   0.00019   0.00029   0.00048  -1.02870
   D33        1.09039   0.00001   0.00020   0.00137   0.00157   1.09196
   D34        3.11636   0.00003   0.00006   0.00101   0.00107   3.11744
   D35       -3.12091  -0.00002   0.00012  -0.00028  -0.00017  -3.12108
   D36       -1.00134  -0.00002   0.00013   0.00080   0.00093  -1.00041
   D37        1.02463   0.00000  -0.00001   0.00044   0.00043   1.02506
   D38        1.07714  -0.00001   0.00023  -0.00010   0.00013   1.07726
   D39       -3.08648  -0.00001   0.00024   0.00098   0.00122  -3.08526
   D40       -1.06051   0.00001   0.00010   0.00063   0.00072  -1.05979
   D41       -0.08755   0.00002   0.00215   0.00362   0.00576  -0.08179
   D42        3.02412   0.00004   0.00112   0.00694   0.00806   3.03218
   D43       -2.20420  -0.00005   0.00197   0.00216   0.00412  -2.20008
   D44        0.90747  -0.00003   0.00094   0.00548   0.00642   0.91389
   D45        2.04546  -0.00001   0.00215   0.00287   0.00502   2.05048
   D46       -1.12606   0.00001   0.00112   0.00620   0.00732  -1.11874
   D47        3.11142   0.00001   0.00040   0.00224   0.00264   3.11406
   D48        0.00423   0.00000  -0.00156   0.00093  -0.00062   0.00361
   D49       -0.00427   0.00000   0.00128  -0.00061   0.00067  -0.00360
   D50       -3.11146  -0.00002  -0.00067  -0.00192  -0.00259  -3.11405
   D51       -3.11178   0.00000  -0.00034  -0.00125  -0.00158  -3.11336
   D52        0.00700  -0.00001   0.00068  -0.00092  -0.00024   0.00676
   D53        0.00681   0.00002  -0.00113   0.00134   0.00021   0.00701
   D54        3.12558   0.00001  -0.00011   0.00166   0.00155   3.12713
   D55        0.00017  -0.00002  -0.00097  -0.00035  -0.00133  -0.00116
   D56       -2.93652  -0.00002  -0.00114  -0.00139  -0.00253  -2.93905
   D57        3.11070  -0.00001   0.00078   0.00084   0.00162   3.11232
   D58        0.17401   0.00000   0.00061  -0.00020   0.00042   0.17443
   D59       -0.00703  -0.00004   0.00057  -0.00163  -0.00105  -0.00808
   D60        3.10621  -0.00003   0.00078  -0.00075   0.00003   3.10624
   D61       -3.12573  -0.00003  -0.00046  -0.00195  -0.00240  -3.12814
   D62       -0.01250  -0.00002  -0.00025  -0.00107  -0.00132  -0.01382
   D63        0.00421   0.00004   0.00023   0.00121   0.00145   0.00566
   D64        2.92321  -0.00002   0.00014   0.00213   0.00227   2.92548
   D65       -3.10894   0.00003   0.00002   0.00032   0.00034  -3.10860
   D66       -0.18994  -0.00002  -0.00008   0.00124   0.00117  -0.18877
   D67       -2.01739  -0.00014  -0.00401  -0.00343  -0.00750  -2.02489
   D68        1.13602  -0.00011  -0.00282  -0.00174  -0.00449   1.13153
   D69        2.78785  -0.00010   0.00060  -0.00073  -0.00013   2.78772
   D70       -0.46346   0.00014  -0.00563  -0.00420  -0.00984  -0.47330
   D71        1.37704  -0.00010  -0.00409  -0.00455  -0.00870   1.36834
   D72       -1.75273  -0.00007  -0.00289  -0.00287  -0.00569  -1.75842
   D73       -0.10091  -0.00006   0.00053  -0.00185  -0.00132  -0.10224
   D74        2.93097   0.00018  -0.00571  -0.00532  -0.01104   2.91993
   D75       -1.05865   0.00001   0.00143  -0.00008   0.00134  -1.05731
   D76        3.09537   0.00002   0.00103   0.00038   0.00141   3.09677
   D77        1.07349   0.00001   0.00116   0.00026   0.00142   1.07491
   D78        1.05137  -0.00002   0.00126  -0.00057   0.00069   1.05205
   D79       -1.07780   0.00000   0.00086  -0.00011   0.00076  -1.07705
   D80       -3.09968  -0.00001   0.00099  -0.00023   0.00077  -3.09891
   D81        3.13921  -0.00001   0.00125  -0.00031   0.00094   3.14015
   D82        1.01004   0.00001   0.00085   0.00015   0.00101   1.01105
   D83       -1.01183   0.00000   0.00098   0.00003   0.00102  -1.01082
   D84        0.05879  -0.00010  -0.00329  -0.00784  -0.01112   0.04767
   D85       -3.08524   0.00001  -0.00497   0.00105  -0.00391  -3.08914
   D86        2.18460  -0.00005  -0.00282  -0.00802  -0.01084   2.17376
   D87       -0.95943   0.00006  -0.00450   0.00087  -0.00363  -0.96305
   D88       -2.06926  -0.00008  -0.00304  -0.00809  -0.01113  -2.08039
   D89        1.06990   0.00002  -0.00472   0.00079  -0.00392   1.06598
   D90       -3.13833  -0.00022  -0.00016  -0.00481  -0.00496   3.13990
   D91       -0.00840  -0.00002  -0.00003   0.00115   0.00113  -0.00728
   D92        0.00539  -0.00031   0.00129  -0.01254  -0.01124  -0.00586
   D93        3.13531  -0.00011   0.00143  -0.00658  -0.00516   3.13015
   D94        3.13642   0.00022  -0.00022   0.00649   0.00627  -3.14049
   D95        0.01171   0.00005  -0.00042  -0.00028  -0.00070   0.01101
   D96       -0.00702   0.00030  -0.00149   0.01326   0.01177   0.00474
   D97       -3.13174   0.00013  -0.00170   0.00650   0.00480  -3.12694
   D98       -0.00180   0.00020  -0.00063   0.00735   0.00671   0.00491
   D99        3.08685   0.00025   0.00089   0.00637   0.00725   3.09409
   D100      -3.13280   0.00002  -0.00075   0.00194   0.00119  -3.13161
   D101      -0.04414   0.00007   0.00077   0.00095   0.00172  -0.04242
   D102       0.00622  -0.00019   0.00117  -0.00926  -0.00810  -0.00188
   D103      -3.12177  -0.00015  -0.00099  -0.00603  -0.00701  -3.12877
   D104       3.13089  -0.00001   0.00138  -0.00247  -0.00109   3.12980
   D105       0.00291   0.00003  -0.00077   0.00077  -0.00001   0.00290
   D106      -0.00273   0.00000  -0.00033   0.00125   0.00091  -0.00181
   D107      -3.09291   0.00002  -0.00174   0.00263   0.00089  -3.09201
   D108       3.12532  -0.00004   0.00180  -0.00196  -0.00016   3.12516
   D109       0.03515  -0.00003   0.00040  -0.00058  -0.00018   0.03497
   D110       0.31914   0.00000  -0.00254  -0.00036  -0.00289   0.31625
   D111      -2.87564   0.00000  -0.00746  -0.00593  -0.01337  -2.88901
   D112       1.90177  -0.00009  -0.00528  -0.00332  -0.00863   1.89313
   D113      -2.96084   0.00008  -0.00436  -0.00041  -0.00476  -2.96560
   D114      -1.38583  -0.00009  -0.00487  -0.00233  -0.00718  -1.39301
   D115      -2.88416   0.00002  -0.00078  -0.00176  -0.00254  -2.88670
   D116       0.20424   0.00001  -0.00570  -0.00733  -0.01301   0.19123
   D117      -1.30154  -0.00007  -0.00352  -0.00471  -0.00828  -1.30982
   D118       0.11904   0.00010  -0.00260  -0.00181  -0.00441   0.11463
   D119       1.69406  -0.00007  -0.00312  -0.00373  -0.00683   1.68723
   D120       0.11920   0.00015   0.00500   0.01555   0.02040   0.13960
   D121      -2.11908   0.00023   0.01004   0.02054   0.03048  -2.08859
   D122      -0.05632   0.00008  -0.00241   0.00245   0.00002  -0.05631
   D123       3.13776   0.00008   0.00246   0.00794   0.01036  -3.13506
   D124      -1.65937   0.00012  -0.00077   0.00419   0.00337  -1.65600
   D125      -3.05886   0.00000  -0.00068   0.00236   0.00165  -3.05720
   D126       1.65477   0.00013   0.00040   0.00495   0.00537   1.66014
   D127      -2.13104   0.00015   0.00494   0.00941   0.01437  -2.11667
   D128       1.06305   0.00015   0.00981   0.01489   0.02471   1.08776
   D129       2.54910   0.00019   0.00658   0.01115   0.01772   2.56682
   D130       1.14962   0.00007   0.00667   0.00932   0.01600   1.16562
   D131      -0.41994   0.00020   0.00775   0.01191   0.01972  -0.40022
   D132       0.82553  -0.00016  -0.00450  -0.01027  -0.01476   0.81076
   D133      -2.33683  -0.00011  -0.00778  -0.00430  -0.01207  -2.34890
   D134       0.08840   0.00006   0.00249   0.00660   0.00909   0.09749
   D135      -3.08416  -0.00004  -0.00142  -0.00185  -0.00327  -3.08743
   D136      -3.03325   0.00000   0.00563   0.00085   0.00648  -3.02676
   D137       0.07738  -0.00009   0.00172  -0.00759  -0.00587   0.07151
   D138      -1.13110  -0.00003   0.00026  -0.00629  -0.00603  -1.13713
   D139       0.91170  -0.00002   0.00035  -0.00604  -0.00569   0.90601
   D140       3.04158  -0.00004   0.00026  -0.00597  -0.00570   3.03587
   D141       1.99075   0.00002  -0.00285  -0.00060  -0.00345   1.98730
   D142      -2.24964   0.00003  -0.00275  -0.00035  -0.00311  -2.25275
   D143      -0.11976   0.00001  -0.00284  -0.00028  -0.00312  -0.12288
   D144      -3.11104   0.00003   0.00062   0.00362   0.00427  -3.10677
   D145       1.43305  -0.00039   0.00120   0.00026   0.00144   1.43450
   D146      -1.48446   0.00009   0.00358   0.00882   0.01239  -1.47207
   D147      -0.11119  -0.00009   0.00250   0.00555   0.00805  -0.10314
   D148      -1.60188   0.00006   0.00001  -0.00131  -0.00130  -1.60318
   D149       0.42117  -0.00007  -0.00043  -0.00198  -0.00241   0.41876
   D150       2.50027  -0.00005  -0.00070  -0.00151  -0.00221   2.49806
   D151       1.57067   0.00016   0.00392   0.00713   0.01105   1.58172
   D152      -2.68947   0.00002   0.00349   0.00646   0.00995  -2.67953
   D153      -0.61037   0.00005   0.00321   0.00693   0.01015  -0.60022
   D154       0.71656  -0.00004   0.00288   0.00221   0.00508   0.72165
   D155      -2.48828  -0.00010   0.00277   0.00154   0.00431  -2.48397
   D156      -1.35626   0.00003   0.00314   0.00233   0.00546  -1.35080
   D157       1.72208  -0.00003   0.00303   0.00166   0.00469   1.72677
   D158       2.87910  -0.00001   0.00317   0.00184   0.00502   2.88412
   D159      -0.32574  -0.00006   0.00307   0.00117   0.00424  -0.32149
   D160       0.90925  -0.00006  -0.00118  -0.00074  -0.00192   0.90733
   D161      -2.16410  -0.00001  -0.00107  -0.00001  -0.00108  -2.16517
   D162      -0.00663   0.00006  -0.00227  -0.00007  -0.00235  -0.00898
   D163      -2.96215   0.00009  -0.00244  -0.00034  -0.00278  -2.96493
   D164       3.07020   0.00000  -0.00239  -0.00082  -0.00321   3.06699
   D165       0.11469   0.00003  -0.00256  -0.00108  -0.00364   0.11105
   D166      -2.65772  -0.00001   0.00451   0.00064   0.00521  -2.65252
   D167       0.50308   0.00001   0.00403   0.00014   0.00411   0.50719
   D168      -1.17802   0.00000   0.00053  -0.00097  -0.00045  -1.17847
   D169       2.09473  -0.00022   0.00642   0.00212   0.00853   2.10326
   D170      -2.85184  -0.00008   0.00572  -0.00259   0.00312  -2.84871
   D171      -0.78120  -0.00005   0.00538  -0.00302   0.00236  -0.77884
   D172       1.33257  -0.00006   0.00465  -0.00349   0.00116   1.33373
   D173       0.47428  -0.00004   0.00557  -0.00281   0.00277   0.47705
   D174       2.54492  -0.00001   0.00524  -0.00324   0.00200   2.54692
   D175      -1.62450  -0.00002   0.00451  -0.00370   0.00080  -1.62370
   D176       1.07708  -0.00002   0.00188   0.00006   0.00194   1.07902
   D177       3.12009   0.00003   0.00235  -0.00008   0.00226   3.12235
   D178      -1.04001   0.00002   0.00285  -0.00113   0.00171  -1.03830
   D179      -0.92198  -0.00003   0.00194   0.00013   0.00207  -0.91990
   D180       1.12104   0.00002   0.00240  -0.00001   0.00239   1.12343
   D181      -3.03907   0.00001   0.00291  -0.00106   0.00184  -3.03723
   D182      -3.03194  -0.00004   0.00187   0.00007   0.00194  -3.03000
   D183      -0.98893   0.00000   0.00233  -0.00007   0.00226  -0.98667
   D184       1.13415  -0.00001   0.00284  -0.00112   0.00171   1.13586
   D185      -3.06658  -0.00001  -0.00014   0.00205   0.00191  -3.06467
   D186      -0.98046  -0.00001  -0.00014   0.00197   0.00183  -0.97863
   D187       1.12049   0.00000  -0.00006   0.00225   0.00219   1.12267
   D188      -1.05830   0.00000   0.00017   0.00203   0.00220  -1.05609
   D189       1.02783   0.00000   0.00018   0.00195   0.00212   1.02995
   D190       3.12877   0.00001   0.00026   0.00222   0.00248   3.13125
   D191       1.03630   0.00002   0.00008   0.00223   0.00231   1.03861
   D192       3.12242   0.00002   0.00009   0.00214   0.00223   3.12465
   D193      -1.05982   0.00003   0.00017   0.00242   0.00259  -1.05724
   D194      -2.58995  -0.00011  -0.00108  -0.01146  -0.01254  -2.60249
   D195       0.58053   0.00000  -0.00542  -0.00401  -0.00943   0.57110
   D196       1.54327  -0.00013  -0.00035  -0.01266  -0.01300   1.53027
   D197      -1.56943  -0.00002  -0.00469  -0.00520  -0.00989  -1.57932
   D198      -0.43464  -0.00007  -0.00062  -0.01202  -0.01264  -0.44728
   D199       2.73585   0.00004  -0.00496  -0.00457  -0.00953   2.72631
   D200      -3.11499  -0.00035  -0.00442   0.00139  -0.00303  -3.11802
   D201      -0.00308  -0.00046   0.00004  -0.00619  -0.00615  -0.00923
   D202      -3.09644  -0.00043   0.00196  -0.00045   0.00153  -3.09491
   D203      -1.35934   0.00002   0.00096   0.00250   0.00345  -1.35589
   D204       1.55911  -0.00045  -0.00144  -0.00612  -0.00757   1.55154
   D205       0.17052  -0.00027  -0.00088  -0.00276  -0.00364   0.16689
   D206      -0.01182  -0.00006   0.00187  -0.00281  -0.00094  -0.01276
   D207       2.99047  -0.00016   0.00711  -0.00147   0.00564   2.99611
   D208      -3.12389   0.00004  -0.00255   0.00477   0.00222  -3.12167
   D209      -0.12160  -0.00005   0.00269   0.00611   0.00880  -0.11280
         Item               Value     Threshold  Converged?
 Maximum Force            0.000983     0.000450     NO 
 RMS     Force            0.000164     0.000300     YES
 Maximum Displacement     0.162098     0.001800     NO 
 RMS     Displacement     0.034213     0.001200     NO 
 Predicted change in Energy=-8.452961D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.625353    1.208565    1.133927
      2          6           0       -6.119001    0.257261    0.024132
      3          6           0       -5.212185   -0.976938   -0.165906
      4          6           0       -3.845185   -0.640241   -0.748591
      5          8           0       -3.629790    0.344364   -1.501105
      6          8           0       -2.864470   -1.515049   -0.404125
      7          6           0       -2.579418    4.844772   -1.553710
      8          6           0       -1.280656    4.889728   -2.387186
      9          6           0       -0.389006    3.703122   -2.134092
     10          6           0       -0.483037    2.644409   -1.244108
     11          7           0        0.785503    3.454513   -2.866266
     12          6           0        1.349054    2.282193   -2.419501
     13          7           0        0.601046    1.774240   -1.433155
     14          6           0        4.518081    3.470236    2.462760
     15          6           0        4.814912    1.971235    2.674830
     16          6           0        3.867882    1.070860    1.926721
     17          6           0        2.821206    1.327669    1.053999
     18          7           0        3.917142   -0.330275    2.026061
     19          6           0        2.934425   -0.869176    1.231397
     20          7           0        2.259795    0.118298    0.632390
     21          1           0       -4.628413    1.601108    0.895057
     22          1           0       -5.575207    0.693292    2.104575
     23          1           0       -6.303389    2.064062    1.246654
     24          1           0       -7.135061   -0.087731    0.261737
     25          1           0       -6.173718    0.802657   -0.926047
     26          1           0       -5.066746   -1.517884    0.777183
     27          1           0       -5.689278   -1.682473   -0.863698
     28          1           0       -3.156948    3.938742   -1.771518
     29          1           0       -3.205966    5.713661   -1.783971
     30          1           0       -2.360948    4.863643   -0.478749
     31          1           0       -1.540687    4.927851   -3.455938
     32          1           0       -0.736449    5.820432   -2.165257
     33          1           0       -1.245666    2.431509   -0.514286
     34          1           0        1.144717    4.034782   -3.613798
     35          1           0        2.240803    1.829932   -2.821799
     36          1           0        4.603976    3.746618    1.404672
     37          1           0        3.508538    3.727162    2.805599
     38          1           0        5.231682    4.080155    3.027485
     39          1           0        4.764351    1.742634    3.750198
     40          1           0        5.848620    1.760498    2.360980
     41          1           0        2.438281    2.273399    0.711361
     42          1           0        4.565955   -0.855958    2.598070
     43          1           0        2.726709   -1.920514    1.117107
     44          8           0       -0.815714   -0.766768   -1.557992
     45          1           0       -1.217142   -0.070898   -2.122063
     46          1           0       -1.911500   -1.230045   -0.867856
     47          6           0        2.874595   -1.905441   -2.353822
     48          8           0        2.260775   -0.823488   -2.113232
     49          7           0        2.229090   -3.110385   -2.407141
     50          6           0        0.775315   -3.231652   -2.310603
     51          6           0        0.253870   -3.444942   -0.884195
     52          8           0        0.746173   -2.797757    0.100438
     53          7           0       -0.794963   -4.292206   -0.766128
     54          1           0        0.314898   -2.283026   -2.622911
     55          1           0        0.438338   -4.032804   -2.978334
     56          1           0        2.777296   -3.949095   -2.556179
     57          1           0       -1.164107   -4.714687   -1.611026
     58          6           0       -1.576486   -4.468197    0.471707
     59          1           0       -2.150225   -5.396474    0.398249
     60          1           0       -0.896426   -4.544706    1.325580
     61          1           0       -2.257193   -3.619953    0.608328
     62          6           0        4.369107   -1.916377   -2.620576
     63          1           0        4.568919   -1.374575   -3.552473
     64          1           0        4.884058   -1.382741   -1.815212
     65          1           0        4.785484   -2.925252   -2.708639
     66          6           0       -1.781039   -0.102957    4.648527
     67          1           0       -1.980040   -1.180825    4.759575
     68          1           0       -2.586465    0.398406    5.201518
     69          6           0       -1.895929    0.325293    3.166732
     70          1           0       -2.918253    0.145848    2.801275
     71          1           0       -1.715599    1.401552    3.070500
     72          8           0       -0.560023    0.275162    1.148628
     73          6           0       -0.959635   -0.361085    2.177718
     74          7           0       -0.601338   -1.650824    2.396373
     75          1           0       -0.941777   -2.145114    3.209356
     76          1           0       -0.078571   -2.160685    1.674257
     77          6           0       -0.425077    0.256088    5.293841
     78          1           0       -0.254036    1.339943    5.257514
     79          1           0       -0.399132   -0.051706    6.346307
     80          1           0        0.411629   -0.233374    4.777923
     81         29           0        0.680224   -0.119281   -0.564867
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0944216      0.0763406      0.0702878
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5079.1574512184 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33501 LenP2D=  121023.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.47D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999947   -0.008013    0.005046   -0.003974 Ang=  -1.18 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48813704     A.U. after   19 cycles
            NFock= 19  Conv=0.37D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33501 LenP2D=  121023.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000027621    0.000232986   -0.000029532
      3        6           0.000195541   -0.000138528   -0.000359323
      4        6          -0.000059401   -0.000448465    0.000218805
      5        8           0.000085063   -0.000051110    0.000169159
      6        8          -0.000388008    0.000123765   -0.000016114
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000030152   -0.000019118   -0.000092147
      9        6           0.000366566    0.000173226    0.000399663
     10        6          -0.000103861   -0.000314617   -0.000195615
     11        7          -0.000144823   -0.000045158   -0.000199379
     12        6          -0.000078381   -0.000047272    0.000127130
     13        7           0.000400015   -0.000449504   -0.000381507
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000064742    0.000058424    0.000147006
     16        6           0.000519163   -0.000215450    0.000490048
     17        6          -0.000524073    0.000150912   -0.000331232
     18        7          -0.000454877    0.000111423   -0.000508499
     19        6          -0.000300568   -0.000558986    0.000605168
     20        7           0.000676562    0.000711914   -0.000503296
     21        1          -0.000031096   -0.000000203   -0.000029367
     22        1           0.000026998    0.000009180    0.000008450
     23        1          -0.000026243    0.000020818    0.000022185
     24        1           0.000025902   -0.000031485   -0.000034387
     25        1           0.000005781   -0.000037134    0.000045052
     26        1          -0.000037050    0.000037493    0.000038244
     27        1          -0.000042148    0.000166616    0.000090932
     28        1           0.000005189    0.000007099    0.000037724
     29        1          -0.000010247   -0.000007790   -0.000023217
     30        1          -0.000004392    0.000030026    0.000006623
     31        1           0.000000036    0.000026968    0.000003841
     32        1          -0.000073474   -0.000010351    0.000007609
     33        1           0.000057152    0.000083559   -0.000062213
     34        1           0.000033062   -0.000009737    0.000007952
     35        1           0.000036932    0.000008570   -0.000064789
     36        1           0.000010664   -0.000013977   -0.000013887
     37        1           0.000013448   -0.000021856    0.000000521
     38        1           0.000026590    0.000002572   -0.000013120
     39        1          -0.000009760   -0.000005595    0.000011739
     40        1           0.000027075    0.000032304   -0.000020262
     41        1           0.000039707    0.000069323   -0.000030091
     42        1          -0.000069555   -0.000019722   -0.000010732
     43        1           0.000104897   -0.000028699   -0.000081450
     44        8          -0.000125015   -0.000500852   -0.000500941
     45        1           0.000085659    0.000604101   -0.000381492
     46        1           0.000582221   -0.000003378    0.000109523
     47        6          -0.000085917   -0.000284984    0.000260686
     48        8           0.000017423    0.000166317   -0.000749637
     49        7          -0.000155040    0.000121111    0.000122027
     50        6           0.000174036    0.000050960   -0.000246530
     51        6          -0.000161408   -0.000419759    0.000281262
     52        8           0.000127253    0.000336712   -0.000146271
     53        7           0.000260873    0.000127686   -0.000105358
     54        1           0.000077922   -0.000002240    0.000065500
     55        1          -0.000006896    0.000019065    0.000031148
     56        1           0.000002277   -0.000051598   -0.000100114
     57        1          -0.000152787    0.000120725    0.000069710
     58        6          -0.000147286   -0.000156420   -0.000009128
     59        1           0.000123451   -0.000063400   -0.000029186
     60        1           0.000000812    0.000068724    0.000029386
     61        1          -0.000032010   -0.000017134    0.000023846
     62        6          -0.000041282    0.000055974   -0.000054128
     63        1          -0.000035413   -0.000009206   -0.000007125
     64        1           0.000015907    0.000012708   -0.000007496
     65        1           0.000008349   -0.000005112    0.000022006
     66        6           0.000155738   -0.000136848   -0.000128853
     67        1          -0.000008046    0.000030650    0.000044538
     68        1          -0.000010058    0.000018656    0.000042122
     69        6          -0.000102116    0.000164563    0.000351093
     70        1          -0.000082327   -0.000005932   -0.000069659
     71        1          -0.000013763   -0.000026593   -0.000032462
     72        8           0.000533507   -0.000233968    0.000516904
     73        6           0.000264730    0.000039562   -0.000410505
     74        7          -0.000399533   -0.000034484   -0.000311052
     75        1          -0.000036597    0.000021788    0.000020632
     76        1           0.000295277   -0.000143079    0.000163272
     77        6          -0.000004673   -0.000017745   -0.000007305
     78        1           0.000008385    0.000017723    0.000014171
     79        1          -0.000013827   -0.000000249   -0.000001023
     80        1          -0.000020106    0.000002313   -0.000000565
     81       29          -0.001163605    0.000552947    0.001724316
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001724316 RMS     0.000243652

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000756125 RMS     0.000121352
 Search for a local minimum.
 Step number  14 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8    9   10   11
                                                     12   13   14
 DE= -7.05D-05 DEPred=-8.45D-05 R= 8.34D-01
 TightC=F SS=  1.41D+00  RLast= 1.41D-01 DXNew= 9.9605D-01 4.2368D-01
 Trust test= 8.34D-01 RLast= 1.41D-01 DXMaxT set to 5.92D-01
 ITU=  1  1  1  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00228   0.00230   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00255   0.00294   0.00450   0.00491   0.00546
     Eigenvalues ---    0.00571   0.00678   0.00715   0.00737   0.00893
     Eigenvalues ---    0.00972   0.01035   0.01130   0.01177   0.01267
     Eigenvalues ---    0.01315   0.01381   0.01443   0.01471   0.01572
     Eigenvalues ---    0.01612   0.01689   0.01735   0.01827   0.01831
     Eigenvalues ---    0.01884   0.01954   0.01959   0.01981   0.02126
     Eigenvalues ---    0.02191   0.02214   0.02282   0.02289   0.02318
     Eigenvalues ---    0.02492   0.02567   0.02718   0.02966   0.03078
     Eigenvalues ---    0.03223   0.03283   0.03450   0.03520   0.03607
     Eigenvalues ---    0.03676   0.03965   0.04059   0.04203   0.04371
     Eigenvalues ---    0.04701   0.04710   0.04941   0.05133   0.05220
     Eigenvalues ---    0.05364   0.05381   0.05393   0.05404   0.05420
     Eigenvalues ---    0.05442   0.05473   0.05474   0.05512   0.05528
     Eigenvalues ---    0.05531   0.06452   0.06638   0.06771   0.06907
     Eigenvalues ---    0.07413   0.07485   0.07591   0.07752   0.08327
     Eigenvalues ---    0.08489   0.08598   0.09060   0.09371   0.09437
     Eigenvalues ---    0.09478   0.09718   0.09872   0.10057   0.10088
     Eigenvalues ---    0.10285   0.10735   0.11236   0.11833   0.12174
     Eigenvalues ---    0.12343   0.12670   0.12850   0.12901   0.13247
     Eigenvalues ---    0.13318   0.13876   0.13991   0.15108   0.15364
     Eigenvalues ---    0.15844   0.15949   0.15990   0.15990   0.15994
     Eigenvalues ---    0.15995   0.15997   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16003   0.16008   0.16024   0.16034   0.16050
     Eigenvalues ---    0.16125   0.16152   0.16335   0.16887   0.19082
     Eigenvalues ---    0.20119   0.21233   0.21873   0.21906   0.21946
     Eigenvalues ---    0.22008   0.22242   0.22324   0.22425   0.22756
     Eigenvalues ---    0.22930   0.23107   0.23479   0.24002   0.24146
     Eigenvalues ---    0.24675   0.24737   0.24897   0.25009   0.25117
     Eigenvalues ---    0.25295   0.26838   0.27945   0.28006   0.28123
     Eigenvalues ---    0.28158   0.28187   0.28237   0.28329   0.29549
     Eigenvalues ---    0.30058   0.30649   0.30891   0.31705   0.31744
     Eigenvalues ---    0.33510   0.33576   0.33607   0.33622   0.33632
     Eigenvalues ---    0.33633   0.33637   0.33668   0.33751   0.33799
     Eigenvalues ---    0.33900   0.33905   0.33923   0.33948   0.33954
     Eigenvalues ---    0.33965   0.34008   0.34019   0.34029   0.34045
     Eigenvalues ---    0.34061   0.34100   0.34108   0.34142   0.34162
     Eigenvalues ---    0.34171   0.34181   0.34200   0.34272   0.34276
     Eigenvalues ---    0.34334   0.34407   0.35063   0.35298   0.36272
     Eigenvalues ---    0.36315   0.36375   0.36399   0.39356   0.39565
     Eigenvalues ---    0.42429   0.42606   0.43509   0.45292   0.45414
     Eigenvalues ---    0.45432   0.45606   0.45618   0.45719   0.45884
     Eigenvalues ---    0.49151   0.49348   0.49483   0.49528   0.53488
     Eigenvalues ---    0.53830   0.54881   0.55052   0.55440   0.57903
     Eigenvalues ---    0.72224   0.74223   0.75557   0.804431000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-1.79989173D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.88177    0.45615   -0.24692   -0.27320    0.18220
 Iteration  1 RMS(Cart)=  0.02121034 RMS(Int)=  0.00003606
 Iteration  2 RMS(Cart)=  0.00014813 RMS(Int)=  0.00001289
 Iteration  3 RMS(Cart)=  0.00000018 RMS(Int)=  0.00001289
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00007   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00006   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00005   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00007   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00000   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00002   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00003   0.00000   0.00000   0.00000  -8.49537
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   Z14        4.71564  -0.00004   0.00000   0.00000   0.00000   4.71564
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    R2        2.07443   0.00003  -0.00010   0.00005  -0.00005   2.07438
    R3        2.07885   0.00001   0.00002   0.00002   0.00003   2.07888
    R4        2.07381  -0.00003   0.00003  -0.00009  -0.00005   2.07376
    R5        2.91635  -0.00014  -0.00009  -0.00061  -0.00071   2.91565
    R6        2.07685   0.00001  -0.00003   0.00000  -0.00003   2.07683
    R7        2.07293  -0.00002   0.00004  -0.00005  -0.00001   2.07292
    R8        2.87932   0.00001  -0.00004  -0.00028  -0.00032   2.87901
    R9        2.07284   0.00006   0.00006   0.00015   0.00021   2.07305
   R10        2.08068   0.00003   0.00003   0.00005   0.00008   2.08077
   R11        2.37694  -0.00012   0.00005  -0.00075  -0.00069   2.37626
   R12        2.56735   0.00016  -0.00019   0.00137   0.00117   2.56852
   R13        4.77279   0.00008  -0.00079   0.01471   0.01393   4.78672
   R14        2.07390  -0.00030   0.00211  -0.00987  -0.00777   2.06613
   R15        2.91746  -0.00006   0.00002  -0.00023  -0.00023   2.91724
   R16        2.07170   0.00000  -0.00001   0.00001   0.00001   2.07171
   R17        2.07057   0.00001   0.00000  -0.00001  -0.00001   2.07055
   R18        2.07322   0.00001   0.00000   0.00004   0.00004   2.07326
   R19        2.84536  -0.00011   0.00003  -0.00013  -0.00008   2.84527
   R20        2.07981  -0.00001   0.00003  -0.00001   0.00002   2.07983
   R21        2.08009   0.00005   0.00002   0.00014   0.00015   2.08024
   R22        2.61970  -0.00023  -0.00005  -0.00027  -0.00029   2.61941
   R23        2.65731   0.00014   0.00002   0.00024   0.00025   2.65755
   R24        2.65112   0.00009   0.00013   0.00022   0.00037   2.65149
   R25        2.03492   0.00002   0.00006   0.00005   0.00011   2.03503
   R26        2.59899   0.00001   0.00002  -0.00004  -0.00004   2.59895
   R27        1.91278  -0.00001   0.00000  -0.00001  -0.00001   1.91277
   R28        2.52857   0.00004   0.00002   0.00005   0.00007   2.52864
   R29        2.03670   0.00000   0.00000  -0.00002  -0.00002   2.03668
   R30        3.93935   0.00072  -0.00077   0.00167   0.00091   3.94026
   R31        2.91538  -0.00002  -0.00004  -0.00017  -0.00022   2.91516
   R32        2.07295   0.00002   0.00000   0.00004   0.00004   2.07299
   R33        2.07244   0.00002   0.00001   0.00006   0.00006   2.07250
   R34        2.07021  -0.00003  -0.00001  -0.00006  -0.00006   2.07015
   R35        2.84541   0.00003  -0.00007   0.00011   0.00002   2.84543
   R36        2.07976   0.00001   0.00001  -0.00001   0.00001   2.07976
   R37        2.07996  -0.00001   0.00001   0.00001   0.00002   2.07998
   R38        2.62061   0.00006  -0.00018   0.00014  -0.00004   2.62057
   R39        2.65604  -0.00011   0.00002  -0.00016  -0.00014   2.65590
   R40        2.64259   0.00012   0.00022   0.00021   0.00042   2.64301
   R41        2.03393  -0.00004   0.00003  -0.00010  -0.00007   2.03386
   R42        2.59632  -0.00007  -0.00015  -0.00022  -0.00037   2.59595
   R43        1.91273   0.00003  -0.00003   0.00005   0.00002   1.91275
   R44        2.52760   0.00003   0.00001  -0.00001   0.00000   2.52760
   R45        2.03663   0.00000  -0.00003  -0.00002  -0.00005   2.03658
   R46        3.77232  -0.00014  -0.00216  -0.00175  -0.00391   3.76841
   R47        1.85497  -0.00012   0.00006  -0.00025  -0.00020   1.85477
   R48        2.59909   0.00024  -0.00210   0.01661   0.01450   2.61358
   R49        3.60703   0.00055  -0.00129   0.00016  -0.00113   3.60590
   R50        2.39428  -0.00007  -0.00004  -0.00036  -0.00040   2.39388
   R51        2.58513   0.00014   0.00004   0.00059   0.00063   2.58576
   R52        2.86893   0.00006   0.00005   0.00025   0.00030   2.86922
   R53        4.38786   0.00044  -0.00292   0.01163   0.00871   4.39657
   R54        2.76281   0.00019  -0.00007   0.00045   0.00037   2.76318
   R55        1.91430  -0.00003   0.00004  -0.00007  -0.00003   1.91427
   R56        2.89815   0.00009   0.00002   0.00010   0.00012   2.89827
   R57        2.07819   0.00002  -0.00010   0.00007  -0.00003   2.07816
   R58        2.07118  -0.00001   0.00003  -0.00002   0.00001   2.07119
   R59        2.41317  -0.00030  -0.00022  -0.00019  -0.00041   2.41276
   R60        2.55766   0.00009  -0.00007   0.00027   0.00021   2.55787
   R61        5.21688   0.00000   0.00047  -0.00791  -0.00744   5.20944
   R62        1.91657  -0.00006   0.00000  -0.00013  -0.00013   1.91644
   R63        2.78630  -0.00004   0.00004  -0.00011  -0.00007   2.78623
   R64        2.06687   0.00001  -0.00008   0.00001  -0.00007   2.06680
   R65        2.06788   0.00003   0.00009   0.00006   0.00015   2.06802
   R66        2.07142   0.00000   0.00004  -0.00013  -0.00008   2.07134
   R67        2.07174   0.00002   0.00003   0.00002   0.00005   2.07179
   R68        2.06884  -0.00002  -0.00003  -0.00001  -0.00004   2.06880
   R69        2.06919  -0.00001   0.00000  -0.00003  -0.00003   2.06916
   R70        2.08190   0.00003   0.00006   0.00002   0.00008   2.08198
   R71        2.07515   0.00001  -0.00001   0.00000  -0.00001   2.07515
   R72        2.92286  -0.00007  -0.00004  -0.00024  -0.00028   2.92258
   R73        2.91776   0.00003   0.00007   0.00004   0.00011   2.91787
   R74        2.07948  -0.00005  -0.00002  -0.00002  -0.00004   2.07944
   R75        2.07019   0.00003   0.00005   0.00004   0.00008   2.07027
   R76        2.88201   0.00006  -0.00024   0.00014  -0.00010   2.88191
   R77        2.40784  -0.00028   0.00018  -0.00048  -0.00030   2.40754
   R78        4.06615   0.00054  -0.00067   0.00693   0.00626   4.07241
   R79        2.56308  -0.00013   0.00024   0.00014   0.00038   2.56346
   R80        1.90962   0.00001   0.00004  -0.00002   0.00002   1.90964
   R81        1.94072  -0.00034   0.00007  -0.00034  -0.00027   1.94045
   R82        2.07467  -0.00002   0.00001  -0.00004  -0.00003   2.07464
   R83        2.07276   0.00000  -0.00001   0.00000  -0.00001   2.07275
   R84        2.07511   0.00002  -0.00001   0.00004   0.00004   2.07514
    A1        1.93322  -0.00004  -0.00031  -0.00019  -0.00050   1.93273
    A2        1.93956  -0.00002   0.00006  -0.00004   0.00002   1.93958
    A3        1.93572   0.00004   0.00027   0.00022   0.00048   1.93619
    A4        1.89452   0.00003  -0.00005   0.00016   0.00012   1.89463
    A5        1.88042   0.00000   0.00005   0.00006   0.00010   1.88053
    A6        1.87829  -0.00002  -0.00001  -0.00021  -0.00021   1.87808
    A7        1.97543  -0.00019  -0.00014  -0.00101  -0.00118   1.97425
    A8        1.91118   0.00009  -0.00007   0.00081   0.00074   1.91193
    A9        1.90972  -0.00001   0.00005  -0.00064  -0.00057   1.90915
   A10        1.89528   0.00008  -0.00015   0.00064   0.00050   1.89578
   A11        1.89681   0.00008   0.00029   0.00038   0.00068   1.89749
   A12        1.87258  -0.00004   0.00003  -0.00015  -0.00012   1.87247
   A13        1.97964  -0.00009   0.00019  -0.00002   0.00018   1.97981
   A14        1.94597   0.00007  -0.00005  -0.00026  -0.00032   1.94564
   A15        1.91334   0.00008   0.00033   0.00162   0.00196   1.91530
   A16        1.89528  -0.00004  -0.00021  -0.00099  -0.00119   1.89409
   A17        1.86292   0.00005  -0.00009   0.00066   0.00056   1.86348
   A18        1.86119  -0.00007  -0.00020  -0.00105  -0.00125   1.85994
   A19        2.15965   0.00003   0.00007   0.00148   0.00157   2.16122
   A20        1.99148  -0.00006   0.00003  -0.00154  -0.00154   1.98994
   A21        2.13190   0.00003  -0.00010  -0.00007  -0.00019   2.13171
   A22        1.75379  -0.00009   0.00014  -0.00170  -0.00159   1.75219
   A23        1.93100  -0.00004  -0.00026   0.00092   0.00064   1.93164
   A24        1.93904   0.00004   0.00007   0.00034   0.00041   1.93945
   A25        1.92250  -0.00003  -0.00009  -0.00014  -0.00022   1.92228
   A26        1.94008  -0.00001   0.00004  -0.00017  -0.00013   1.93995
   A27        1.88850   0.00000   0.00005   0.00013   0.00018   1.88868
   A28        1.88997  -0.00003  -0.00008  -0.00034  -0.00043   1.88955
   A29        1.88193   0.00003  -0.00001   0.00019   0.00018   1.88211
   A30        1.96544  -0.00003   0.00034   0.00029   0.00066   1.96610
   A31        1.90340   0.00003   0.00007   0.00027   0.00032   1.90372
   A32        1.90889   0.00003  -0.00015  -0.00011  -0.00026   1.90863
   A33        1.90756   0.00000  -0.00016   0.00001  -0.00016   1.90741
   A34        1.91737  -0.00003  -0.00008  -0.00055  -0.00064   1.91673
   A35        1.85804   0.00000  -0.00004   0.00007   0.00004   1.85808
   A36        2.30447   0.00021   0.00031   0.00090   0.00125   2.30573
   A37        2.14889  -0.00023  -0.00028  -0.00100  -0.00132   2.14756
   A38        1.82958   0.00002  -0.00003   0.00011   0.00008   1.82966
   A39        1.91216   0.00006   0.00000   0.00001  -0.00001   1.91215
   A40        2.25769   0.00000   0.00009   0.00002   0.00011   2.25780
   A41        2.11293  -0.00006  -0.00006  -0.00005  -0.00011   2.11281
   A42        1.90055  -0.00004   0.00010  -0.00014  -0.00003   1.90052
   A43        2.18903  -0.00001  -0.00005  -0.00005  -0.00010   2.18893
   A44        2.19339   0.00005  -0.00004   0.00019   0.00014   2.19353
   A45        1.91132   0.00000  -0.00009   0.00010   0.00002   1.91134
   A46        2.18397  -0.00003   0.00005  -0.00010  -0.00005   2.18392
   A47        2.18755   0.00003   0.00004  -0.00002   0.00001   2.18756
   A48        1.87114  -0.00005   0.00003  -0.00008  -0.00006   1.87108
   A49        2.13723   0.00009  -0.00004   0.00012   0.00015   2.13738
   A50        2.25315  -0.00004  -0.00001   0.00003  -0.00005   2.25310
   A51        1.94157   0.00001  -0.00001  -0.00002  -0.00003   1.94153
   A52        1.94097   0.00002  -0.00001   0.00013   0.00012   1.94109
   A53        1.92278   0.00001   0.00003   0.00014   0.00016   1.92295
   A54        1.89082  -0.00002  -0.00009  -0.00017  -0.00025   1.89057
   A55        1.88173  -0.00001   0.00006   0.00003   0.00009   1.88181
   A56        1.88393  -0.00002   0.00002  -0.00012  -0.00010   1.88383
   A57        1.97327  -0.00002   0.00024   0.00002   0.00024   1.97351
   A58        1.90424  -0.00001   0.00011  -0.00015  -0.00003   1.90421
   A59        1.90449   0.00004  -0.00014   0.00024   0.00011   1.90460
   A60        1.90961   0.00002   0.00002  -0.00008  -0.00007   1.90955
   A61        1.91190  -0.00004  -0.00027  -0.00003  -0.00030   1.91161
   A62        1.85667   0.00000   0.00003   0.00001   0.00004   1.85671
   A63        2.31400   0.00026   0.00025   0.00096   0.00120   2.31519
   A64        2.13998  -0.00019  -0.00031  -0.00086  -0.00115   2.13883
   A65        1.82920  -0.00007   0.00006  -0.00010  -0.00004   1.82916
   A66        1.90985   0.00021  -0.00031   0.00056   0.00024   1.91009
   A67        2.25439  -0.00003   0.00010   0.00005   0.00015   2.25454
   A68        2.11893  -0.00018   0.00019  -0.00062  -0.00043   2.11850
   A69        1.90188  -0.00007   0.00028  -0.00038  -0.00011   1.90177
   A70        2.18971  -0.00001   0.00005   0.00012   0.00017   2.18988
   A71        2.19155   0.00007  -0.00036   0.00024  -0.00012   2.19143
   A72        1.90733   0.00030  -0.00041   0.00098   0.00057   1.90789
   A73        2.19176  -0.00001   0.00025   0.00019   0.00044   2.19221
   A74        2.18399  -0.00029   0.00018  -0.00116  -0.00097   2.18302
   A75        1.87650  -0.00038   0.00038  -0.00103  -0.00065   1.87585
   A76        2.21608  -0.00024  -0.00131  -0.00036  -0.00168   2.21440
   A77        2.18932   0.00062   0.00097   0.00144   0.00242   2.19174
   A78        1.77349  -0.00017  -0.00024  -0.00308  -0.00331   1.77018
   A79        1.95952   0.00043   0.00027   0.00190   0.00220   1.96172
   A80        2.06871  -0.00009  -0.00005  -0.00138  -0.00145   2.06726
   A81        1.94543   0.00014   0.00017  -0.00105  -0.00098   1.94445
   A82        2.13054  -0.00003   0.00002   0.00011   0.00014   2.13068
   A83        2.11348   0.00012   0.00004   0.00048   0.00052   2.11399
   A84        2.03904  -0.00008  -0.00009  -0.00057  -0.00066   2.03837
   A85        2.36798  -0.00010   0.00023  -0.00181  -0.00155   2.36642
   A86        2.14086  -0.00004   0.00002   0.00007   0.00006   2.14092
   A87        2.07104   0.00000  -0.00002  -0.00020  -0.00024   2.07080
   A88        2.07049   0.00005  -0.00004  -0.00009  -0.00014   2.07036
   A89        1.99439   0.00001  -0.00011   0.00064   0.00051   1.99490
   A90        1.90287   0.00002  -0.00030   0.00059   0.00029   1.90316
   A91        1.90300   0.00004  -0.00010  -0.00003  -0.00013   1.90287
   A92        1.81496  -0.00008   0.00003  -0.00104  -0.00100   1.81396
   A93        1.93954  -0.00001   0.00039  -0.00035   0.00004   1.93958
   A94        1.90582   0.00002   0.00009   0.00018   0.00027   1.90609
   A95        2.11248   0.00019  -0.00015   0.00070   0.00056   2.11304
   A96        2.01715   0.00001   0.00003  -0.00033  -0.00030   2.01684
   A97        2.15166  -0.00020   0.00005  -0.00032  -0.00027   2.15139
   A98        1.87202  -0.00011   0.00104   0.00094   0.00199   1.87401
   A99        2.06026   0.00010   0.00012   0.00000   0.00012   2.06038
   A100       2.16362  -0.00027  -0.00041  -0.00038  -0.00078   2.16283
   A101       2.04512   0.00016   0.00027   0.00035   0.00062   2.04574
   A102       1.89965   0.00004  -0.00012   0.00023   0.00010   1.89976
   A103       1.91137   0.00005   0.00014   0.00009   0.00023   1.91160
   A104       1.91923  -0.00003  -0.00008   0.00032   0.00025   1.91948
   A105       1.89555   0.00000  -0.00005   0.00006   0.00001   1.89556
   A106       1.91706  -0.00005   0.00022  -0.00060  -0.00038   1.91668
   A107       1.92067  -0.00001  -0.00011  -0.00009  -0.00021   1.92047
   A108       1.90203   0.00006   0.00008   0.00016   0.00024   1.90228
   A109       1.90739  -0.00002  -0.00027   0.00009  -0.00018   1.90720
   A110       1.97698  -0.00002   0.00007  -0.00019  -0.00012   1.97686
   A111       1.87412  -0.00001   0.00010   0.00003   0.00013   1.87425
   A112       1.89407   0.00000  -0.00002   0.00008   0.00007   1.89414
   A113       1.90647   0.00000   0.00004  -0.00015  -0.00011   1.90636
   A114       1.83739  -0.00002   0.00005  -0.00012  -0.00007   1.83732
   A115       1.93268   0.00004  -0.00006   0.00017   0.00011   1.93279
   A116       1.92199  -0.00001   0.00012  -0.00022  -0.00010   1.92189
   A117       1.87711   0.00005  -0.00011   0.00050   0.00039   1.87750
   A118       1.90444  -0.00001   0.00006  -0.00009  -0.00003   1.90441
   A119       1.98368  -0.00005  -0.00005  -0.00022  -0.00027   1.98341
   A120       1.91987   0.00001   0.00016   0.00022   0.00038   1.92026
   A121       1.92191  -0.00005   0.00016  -0.00012   0.00004   1.92195
   A122       2.03875   0.00024  -0.00018   0.00106   0.00088   2.03963
   A123       1.85872   0.00002   0.00014  -0.00035  -0.00021   1.85851
   A124       1.85626  -0.00015  -0.00053  -0.00018  -0.00071   1.85555
   A125       1.85889  -0.00009   0.00027  -0.00078  -0.00052   1.85838
   A126       2.39264  -0.00076   0.00053   0.00077   0.00129   2.39393
   A127       2.08468   0.00028  -0.00057   0.00052  -0.00006   2.08463
   A128       2.07784   0.00015   0.00014   0.00043   0.00057   2.07841
   A129       2.12020  -0.00042   0.00050  -0.00093  -0.00042   2.11978
   A130       2.10114   0.00005  -0.00007   0.00046   0.00038   2.10152
   A131       2.08657  -0.00005   0.00029  -0.00111  -0.00083   2.08574
   A132       2.08787  -0.00001  -0.00002   0.00056   0.00052   2.08839
   A133       1.93110   0.00000   0.00002  -0.00004  -0.00002   1.93108
   A134       1.93537   0.00001   0.00002   0.00006   0.00008   1.93545
   A135       1.94888   0.00001   0.00002   0.00005   0.00007   1.94895
   A136       1.88084  -0.00001  -0.00003  -0.00007  -0.00010   1.88073
   A137       1.88157   0.00000  -0.00005   0.00002  -0.00003   1.88154
   A138       1.88358  -0.00001   0.00002  -0.00002   0.00000   1.88358
   A139       1.74342   0.00023   0.00107   0.00070   0.00175   1.74517
   A140       1.63247  -0.00032   0.00108  -0.00250  -0.00140   1.63108
   A141       1.59438  -0.00003  -0.00021  -0.00219  -0.00241   1.59197
   A142       1.71458  -0.00009  -0.00074   0.00184   0.00111   1.71569
   A143       2.90683   0.00008  -0.00214   0.00169  -0.00046   2.90637
   A144       1.46803   0.00018  -0.00001  -0.00065  -0.00068   1.46735
   A145       1.52281   0.00006  -0.00123   0.00107  -0.00016   1.52265
   A146       1.52745   0.00010  -0.00023   0.00120   0.00099   1.52844
   A147       1.65454  -0.00017   0.00026  -0.00056  -0.00033   1.65421
   A148       1.38472   0.00002  -0.00087   0.00049  -0.00040   1.38432
   A149       1.59558  -0.00007  -0.00013   0.00040   0.00030   1.59588
   A150       1.42042   0.00010   0.00014   0.00096   0.00110   1.42152
   A151       1.57051   0.00001   0.00080  -0.00041   0.00039   1.57090
   A152       3.01450   0.00009   0.00032   0.00240   0.00271   3.01721
   A153       3.26622   0.00029  -0.00016   0.00177   0.00160   3.26782
   A154       3.30896  -0.00012  -0.00095  -0.00036  -0.00130   3.30766
   A155       3.17814   0.00004   0.00006   0.00416   0.00420   3.18235
   A156       3.28186  -0.00007   0.00005   0.00154   0.00161   3.28347
   A157       3.26102  -0.00031   0.00026  -0.00061  -0.00035   3.26066
    D1        1.06820  -0.00003   0.00019  -0.00135  -0.00115   1.06705
    D2       -3.09778   0.00001  -0.00015  -0.00063  -0.00077  -3.09856
    D3       -1.04990   0.00000  -0.00013  -0.00070  -0.00082  -1.05072
    D4       -1.03922  -0.00002   0.00043  -0.00140  -0.00098  -1.04020
    D5        1.07797   0.00001   0.00009  -0.00068  -0.00060   1.07737
    D6        3.12586   0.00000   0.00011  -0.00075  -0.00064   3.12521
    D7       -3.12784  -0.00002   0.00022  -0.00125  -0.00104  -3.12888
    D8       -1.01065   0.00002  -0.00012  -0.00053  -0.00066  -1.01131
    D9        1.03723   0.00001  -0.00009  -0.00061  -0.00070   1.03653
   D10       -1.20115   0.00010  -0.00120   0.00481   0.00361  -1.19755
   D11        0.94490   0.00003  -0.00137   0.00329   0.00191   0.94682
   D12        3.00177   0.00003  -0.00143   0.00286   0.00142   3.00318
   D13        2.95590   0.00006  -0.00091   0.00399   0.00308   2.95898
   D14       -1.18123  -0.00001  -0.00108   0.00247   0.00139  -1.17984
   D15        0.87563  -0.00001  -0.00114   0.00204   0.00089   0.87653
   D16        0.92421   0.00002  -0.00102   0.00361   0.00258   0.92679
   D17        3.07027  -0.00005  -0.00119   0.00208   0.00089   3.07115
   D18       -1.15606  -0.00005  -0.00126   0.00165   0.00039  -1.15566
   D19       -0.49205  -0.00006   0.00181   0.00898   0.01077  -0.48128
   D20        2.66841   0.00012   0.00204   0.01660   0.01862   2.68703
   D21       -2.66578  -0.00005   0.00189   0.01009   0.01197  -2.65381
   D22        0.49468   0.00013   0.00213   0.01770   0.01982   0.51450
   D23        1.61689   0.00003   0.00228   0.01144   0.01371   1.63060
   D24       -1.50584   0.00021   0.00251   0.01906   0.02156  -1.48427
   D25       -3.04216   0.00026   0.00075   0.01376   0.01449  -3.02767
   D26        0.07910   0.00007   0.00050   0.00553   0.00601   0.08511
   D27        3.12336  -0.00019  -0.00068  -0.00577  -0.00645   3.11691
   D28        0.00030  -0.00001  -0.00045   0.00170   0.00123   0.00152
   D29       -0.20860  -0.00018  -0.00035  -0.01684  -0.01723  -0.22583
   D30       -0.14408  -0.00009   0.00017  -0.01249  -0.01237  -0.15646
   D31        1.98742   0.00031   0.00034  -0.01218  -0.01185   1.97558
   D32       -1.02870   0.00000  -0.00005   0.00064   0.00059  -1.02811
   D33        1.09196   0.00000   0.00001   0.00104   0.00106   1.09303
   D34        3.11744   0.00003  -0.00008   0.00122   0.00114   3.11858
   D35       -3.12108  -0.00001  -0.00011   0.00035   0.00024  -3.12084
   D36       -1.00041  -0.00001  -0.00005   0.00075   0.00071  -0.99970
   D37        1.02506   0.00003  -0.00014   0.00093   0.00079   1.02585
   D38        1.07726  -0.00002  -0.00007   0.00032   0.00024   1.07751
   D39       -3.08526  -0.00002  -0.00001   0.00072   0.00071  -3.08455
   D40       -1.05979   0.00002  -0.00010   0.00090   0.00079  -1.05899
   D41       -0.08179   0.00004  -0.00062   0.00555   0.00493  -0.07686
   D42        3.03218   0.00004  -0.00080   0.00618   0.00538   3.03756
   D43       -2.20008   0.00002  -0.00082   0.00501   0.00419  -2.19589
   D44        0.91389   0.00002  -0.00100   0.00564   0.00464   0.91852
   D45        2.05048   0.00003  -0.00063   0.00523   0.00460   2.05508
   D46       -1.11874   0.00003  -0.00081   0.00585   0.00504  -1.11369
   D47        3.11406   0.00003   0.00035   0.00122   0.00156   3.11562
   D48        0.00361   0.00005  -0.00048   0.00225   0.00177   0.00539
   D49       -0.00360   0.00003   0.00050   0.00069   0.00120  -0.00240
   D50       -3.11405   0.00006  -0.00032   0.00172   0.00141  -3.11264
   D51       -3.11336  -0.00004  -0.00056  -0.00075  -0.00131  -3.11467
   D52        0.00676  -0.00002   0.00008  -0.00064  -0.00056   0.00620
   D53        0.00701  -0.00004  -0.00069  -0.00025  -0.00095   0.00607
   D54        3.12713  -0.00001  -0.00005  -0.00015  -0.00019   3.12694
   D55       -0.00116  -0.00002  -0.00013  -0.00089  -0.00102  -0.00218
   D56       -2.93905  -0.00002  -0.00004  -0.00120  -0.00124  -2.94029
   D57        3.11232  -0.00004   0.00062  -0.00182  -0.00121   3.11111
   D58        0.17443  -0.00004   0.00070  -0.00213  -0.00142   0.17301
   D59       -0.00808   0.00003   0.00065  -0.00030   0.00035  -0.00774
   D60        3.10624  -0.00001   0.00043  -0.00099  -0.00056   3.10567
   D61       -3.12814   0.00001   0.00000  -0.00040  -0.00040  -3.12854
   D62       -0.01382  -0.00003  -0.00022  -0.00110  -0.00131  -0.01513
   D63        0.00566  -0.00001  -0.00032   0.00072   0.00040   0.00606
   D64        2.92548   0.00001  -0.00041   0.00107   0.00067   2.92615
   D65       -3.10860   0.00003  -0.00010   0.00142   0.00132  -3.10728
   D66       -0.18877   0.00005  -0.00019   0.00177   0.00158  -0.18718
   D67       -2.02489   0.00002  -0.00033  -0.00382  -0.00420  -2.02909
   D68        1.13153   0.00002  -0.00061  -0.00201  -0.00258   1.12895
   D69        2.78772  -0.00017  -0.00031  -0.00279  -0.00310   2.78462
   D70       -0.47330   0.00014  -0.00058  -0.00218  -0.00275  -0.47604
   D71        1.36834   0.00001  -0.00023  -0.00419  -0.00448   1.36387
   D72       -1.75842   0.00001  -0.00051  -0.00238  -0.00285  -1.76127
   D73       -0.10224  -0.00017  -0.00022  -0.00316  -0.00337  -0.10561
   D74        2.91993   0.00013  -0.00048  -0.00255  -0.00302   2.91691
   D75       -1.05731   0.00002   0.00103  -0.00046   0.00057  -1.05674
   D76        3.09677   0.00000   0.00077  -0.00025   0.00052   3.09729
   D77        1.07491  -0.00001   0.00075  -0.00031   0.00043   1.07534
   D78        1.05205   0.00001   0.00091  -0.00059   0.00031   1.05237
   D79       -1.07705   0.00000   0.00065  -0.00039   0.00026  -1.07679
   D80       -3.09891  -0.00001   0.00062  -0.00045   0.00017  -3.09874
   D81        3.14015   0.00001   0.00095  -0.00058   0.00037   3.14053
   D82        1.01105   0.00000   0.00069  -0.00037   0.00032   1.01137
   D83       -1.01082  -0.00002   0.00066  -0.00043   0.00023  -1.01058
   D84        0.04767   0.00008   0.00174  -0.00144   0.00031   0.04798
   D85       -3.08914  -0.00005  -0.00126  -0.00231  -0.00356  -3.09270
   D86        2.17376   0.00007   0.00206  -0.00168   0.00038   2.17414
   D87       -0.96305  -0.00006  -0.00094  -0.00255  -0.00349  -0.96654
   D88       -2.08039   0.00006   0.00195  -0.00173   0.00022  -2.08017
   D89        1.06598  -0.00006  -0.00105  -0.00260  -0.00365   1.06233
   D90        3.13990   0.00018   0.00124   0.00257   0.00382  -3.13947
   D91       -0.00728  -0.00002  -0.00082  -0.00073  -0.00156  -0.00884
   D92       -0.00586   0.00029   0.00386   0.00332   0.00718   0.00133
   D93        3.13015   0.00009   0.00180   0.00002   0.00181   3.13196
   D94       -3.14049  -0.00022  -0.00175  -0.00315  -0.00491   3.13779
   D95        0.01101  -0.00001   0.00023  -0.00025  -0.00002   0.01099
   D96        0.00474  -0.00032  -0.00404  -0.00381  -0.00785  -0.00311
   D97       -3.12694  -0.00011  -0.00205  -0.00091  -0.00296  -3.12990
   D98        0.00491  -0.00016  -0.00230  -0.00165  -0.00395   0.00096
   D99        3.09409  -0.00011  -0.00145  -0.00064  -0.00211   3.09199
   D100      -3.13161   0.00002  -0.00043   0.00135   0.00092  -3.13068
   D101      -0.04242   0.00007   0.00042   0.00236   0.00277  -0.03965
   D102      -0.00188   0.00023   0.00278   0.00295   0.00573   0.00385
   D103      -3.12877   0.00014   0.00143   0.00139   0.00283  -3.12595
   D104       3.12980   0.00002   0.00080   0.00004   0.00084   3.13063
   D105       0.00290  -0.00006  -0.00055  -0.00151  -0.00207   0.00083
   D106      -0.00181  -0.00005  -0.00032  -0.00081  -0.00113  -0.00294
   D107      -3.09201  -0.00007  -0.00106  -0.00173  -0.00279  -3.09481
   D108       3.12516   0.00004   0.00102   0.00075   0.00177   3.12694
   D109       0.03497   0.00003   0.00029  -0.00017   0.00011   0.03507
   D110       0.31625   0.00000  -0.00069   0.00570   0.00504   0.32130
   D111      -2.88901  -0.00002   0.00069  -0.00251  -0.00181  -2.89082
   D112       1.89313  -0.00001  -0.00096   0.00328   0.00229   1.89542
   D113      -2.96560   0.00008  -0.00073   0.00416   0.00343  -2.96217
   D114      -1.39301   0.00008   0.00011   0.00365   0.00378  -1.38923
   D115      -2.88670   0.00003   0.00027   0.00680   0.00709  -2.87960
   D116       0.19123   0.00000   0.00164  -0.00142   0.00024   0.19147
   D117      -1.30982   0.00001   0.00000   0.00438   0.00434  -1.30548
   D118       0.11463   0.00010   0.00022   0.00526   0.00548   0.12012
   D119       1.68723   0.00011   0.00107   0.00475   0.00583   1.69306
   D120       0.13960   0.00010   0.00008   0.01068   0.01071   0.15031
   D121      -2.08859   0.00008   0.00010   0.01336   0.01346  -2.07514
   D122      -0.05631   0.00012   0.00109   0.00074   0.00180  -0.05450
   D123      -3.13506   0.00015  -0.00026   0.00883   0.00854  -3.12652
   D124      -1.65600   0.00019   0.00121   0.00320   0.00436  -1.65164
   D125      -3.05720   0.00005   0.00120   0.00205   0.00321  -3.05399
   D126       1.66014   0.00002   0.00036   0.00252   0.00289   1.66303
   D127      -2.11667   0.00007   0.00118   0.00441   0.00558  -2.11109
   D128       1.08776   0.00009  -0.00017   0.01250   0.01232   1.10008
   D129       2.56682   0.00013   0.00130   0.00686   0.00814   2.57497
   D130       1.16562  -0.00001   0.00129   0.00571   0.00700   1.17261
   D131      -0.40022  -0.00004   0.00046   0.00619   0.00667  -0.39356
   D132       0.81076   0.00004   0.00161  -0.00335  -0.00175   0.80901
   D133      -2.34890   0.00000  -0.00054  -0.00193  -0.00249  -2.35139
   D134       0.09749  -0.00003  -0.00011   0.00500   0.00488   0.10237
   D135      -3.08743  -0.00008  -0.00196  -0.00103  -0.00300  -3.09042
   D136      -3.02676   0.00000   0.00196   0.00363   0.00558  -3.02119
   D137       0.07151  -0.00005   0.00010  -0.00240  -0.00230   0.06920
   D138      -1.13713   0.00002   0.00132  -0.00276  -0.00143  -1.13856
   D139       0.90601   0.00003   0.00135  -0.00259  -0.00124   0.90476
   D140       3.03587  -0.00001   0.00124  -0.00285  -0.00161   3.03427
   D141       1.98730  -0.00001  -0.00072  -0.00140  -0.00212   1.98518
   D142      -2.25275   0.00000  -0.00070  -0.00123  -0.00193  -2.25468
   D143      -0.12288  -0.00004  -0.00080  -0.00149  -0.00229  -0.12517
   D144      -3.10677   0.00016  -0.00199   0.00136  -0.00065  -3.10742
   D145       1.43450  -0.00008  -0.00309   0.00044  -0.00265   1.43185
   D146      -1.47207  -0.00016  -0.00092  -0.00135  -0.00227  -1.47434
   D147      -0.10314  -0.00010  -0.00184  -0.00065  -0.00249  -0.10563
   D148      -1.60318   0.00001   0.00005  -0.00200  -0.00195  -1.60513
   D149       0.41876  -0.00008  -0.00018  -0.00252  -0.00270   0.41606
   D150       2.49806  -0.00002  -0.00030  -0.00198  -0.00228   2.49578
   D151       1.58172   0.00005   0.00191   0.00403   0.00593   1.58765
   D152      -2.67953  -0.00003   0.00168   0.00351   0.00518  -2.67435
   D153      -0.60022   0.00003   0.00155   0.00405   0.00560  -0.59462
   D154       0.72165  -0.00005   0.00051  -0.00197  -0.00146   0.72018
   D155      -2.48397  -0.00011  -0.00068  -0.00111  -0.00179  -2.48576
   D156      -1.35080  -0.00003   0.00092  -0.00235  -0.00144  -1.35224
   D157       1.72677  -0.00009  -0.00028  -0.00149  -0.00177   1.72500
   D158       2.88412   0.00000   0.00060  -0.00180  -0.00121   2.88291
   D159      -0.32149  -0.00006  -0.00059  -0.00094  -0.00154  -0.32303
   D160       0.90733   0.00001  -0.00126   0.00266   0.00140   0.90874
   D161      -2.16517   0.00007   0.00003   0.00173   0.00176  -2.16342
   D162      -0.00898   0.00009   0.00014   0.00118   0.00132  -0.00766
   D163      -2.96493   0.00013   0.00023   0.00128   0.00151  -2.96341
   D164       3.06699   0.00004  -0.00109   0.00210   0.00101   3.06801
   D165       0.11105   0.00008  -0.00100   0.00221   0.00121   0.11225
   D166      -2.65252  -0.00007   0.00104   0.00200   0.00307  -2.64944
   D167       0.50719  -0.00010   0.00161   0.00029   0.00187   0.50906
   D168      -1.17847   0.00010   0.00122   0.00116   0.00237  -1.17610
   D169       2.10326  -0.00017   0.00131   0.00078   0.00210   2.10536
   D170      -2.84871  -0.00014  -0.00100  -0.00582  -0.00682  -2.85553
   D171      -0.77884  -0.00009  -0.00105  -0.00556  -0.00661  -0.78545
   D172       1.33373  -0.00008  -0.00115  -0.00542  -0.00657   1.32716
   D173       0.47705  -0.00009  -0.00090  -0.00568  -0.00658   0.47047
   D174       2.54692  -0.00004  -0.00094  -0.00543  -0.00637   2.54055
   D175      -1.62370  -0.00004  -0.00104  -0.00528  -0.00633  -1.63003
   D176       1.07902   0.00001   0.00166  -0.00054   0.00111   1.08014
   D177       3.12235   0.00001   0.00202  -0.00091   0.00111   3.12347
   D178      -1.03830   0.00003   0.00237  -0.00127   0.00111  -1.03720
   D179      -0.91990  -0.00002   0.00169  -0.00077   0.00092  -0.91898
   D180       1.12343  -0.00002   0.00206  -0.00113   0.00092   1.12435
   D181      -3.03723   0.00000   0.00241  -0.00149   0.00092  -3.03631
   D182      -3.03000  -0.00001   0.00173  -0.00087   0.00086  -3.02914
   D183      -0.98667  -0.00001   0.00210  -0.00124   0.00086  -0.98581
   D184       1.13586   0.00001   0.00245  -0.00160   0.00085   1.13672
   D185      -3.06467   0.00002   0.00015   0.00191   0.00206  -3.06261
   D186      -0.97863   0.00001   0.00014   0.00183   0.00197  -0.97666
   D187       1.12267   0.00001   0.00018   0.00188   0.00207   1.12474
   D188      -1.05609  -0.00001   0.00031   0.00159   0.00190  -1.05419
   D189       1.02995  -0.00002   0.00030   0.00151   0.00181   1.03176
   D190       3.13125  -0.00001   0.00034   0.00157   0.00191   3.13316
   D191       1.03861   0.00001   0.00017   0.00203   0.00220   1.04080
   D192       3.12465   0.00001   0.00016   0.00195   0.00211   3.12676
   D193      -1.05724   0.00001   0.00021   0.00200   0.00220  -1.05503
   D194      -2.60249   0.00003   0.00021  -0.00244  -0.00223  -2.60472
   D195       0.57110  -0.00003  -0.00238  -0.00303  -0.00541   0.56569
   D196       1.53027  -0.00002   0.00054  -0.00331  -0.00277   1.52750
   D197      -1.57932  -0.00008  -0.00205  -0.00390  -0.00595  -1.58527
   D198      -0.44728   0.00007   0.00051  -0.00249  -0.00198  -0.44926
   D199       2.72631   0.00001  -0.00209  -0.00308  -0.00516   2.72115
   D200      -3.11802  -0.00015   0.00015  -0.00546  -0.00531  -3.12333
   D201      -0.00923  -0.00008   0.00280  -0.00483  -0.00203  -0.01126
   D202      -3.09491  -0.00027  -0.00118   0.00103  -0.00015  -3.09506
   D203      -1.35589  -0.00002  -0.00013   0.00187   0.00174  -1.35415
   D204       1.55154   0.00006  -0.00225   0.00343   0.00118   1.55272
   D205       0.16689   0.00004  -0.00139   0.00296   0.00157   0.16846
   D206      -0.01276   0.00001   0.00162  -0.00151   0.00010  -0.01265
   D207       2.99611  -0.00008   0.00308  -0.00225   0.00083   2.99694
   D208      -3.12167  -0.00007  -0.00101  -0.00215  -0.00316  -3.12483
   D209      -0.11280  -0.00016   0.00045  -0.00288  -0.00243  -0.11524
         Item               Value     Threshold  Converged?
 Maximum Force            0.000756     0.000450     NO 
 RMS     Force            0.000122     0.000300     YES
 Maximum Displacement     0.075685     0.001800     NO 
 RMS     Displacement     0.021163     0.001200     NO 
 Predicted change in Energy=-3.798899D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.648351    1.187216    1.120701
      2          6           0       -6.128729    0.226043    0.013551
      3          6           0       -5.207881   -0.998711   -0.166841
      4          6           0       -3.840768   -0.649501   -0.741401
      5          8           0       -3.626634    0.340703   -1.486283
      6          8           0       -2.858876   -1.527211   -0.405328
      7          6           0       -2.606927    4.829850   -1.563337
      8          6           0       -1.308028    4.877590   -2.396225
      9          6           0       -0.410542    3.696350   -2.138959
     10          6           0       -0.500519    2.636975   -1.249585
     11          7           0        0.768451    3.456072   -2.866947
     12          6           0        1.339134    2.288263   -2.417492
     13          7           0        0.591240    1.775075   -1.433724
     14          6           0        4.480143    3.494483    2.484638
     15          6           0        4.791926    1.997473    2.688321
     16          6           0        3.856063    1.091646    1.932752
     17          6           0        2.808662    1.340973    1.058767
     18          7           0        3.923747   -0.309339    2.021739
     19          6           0        2.944270   -0.854907    1.227960
     20          7           0        2.258401    0.127526    0.633445
     21          1           0       -4.654242    1.587698    0.883332
     22          1           0       -5.596956    0.677006    2.093971
     23          1           0       -6.334579    2.036928    1.227201
     24          1           0       -7.142096   -0.128438    0.248611
     25          1           0       -6.185486    0.767127   -0.938966
     26          1           0       -5.061800   -1.534223    0.779375
     27          1           0       -5.672195   -1.713636   -0.863765
     28          1           0       -3.180272    3.920265   -1.777375
     29          1           0       -3.237201    5.694995   -1.797462
     30          1           0       -2.388995    4.853916   -0.488349
     31          1           0       -1.567311    4.911102   -3.465322
     32          1           0       -0.768027    5.811430   -2.176814
     33          1           0       -1.264910    2.417938   -0.523346
     34          1           0        1.126173    4.038966   -3.613141
     35          1           0        2.235356    1.842206   -2.816741
     36          1           0        4.564983    3.777984    1.428330
     37          1           0        3.467347    3.739115    2.826980
     38          1           0        5.186293    4.108427    3.054283
     39          1           0        4.741379    1.761900    3.762188
     40          1           0        5.828398    1.799153    2.375459
     41          1           0        2.414997    2.283922    0.720784
     42          1           0        4.579342   -0.830807    2.589881
     43          1           0        2.747463   -1.907753    1.108605
     44          8           0       -0.807502   -0.773635   -1.558959
     45          1           0       -1.212381   -0.082084   -2.125686
     46          1           0       -1.909712   -1.239313   -0.865344
     47          6           0        2.894040   -1.886128   -2.354526
     48          8           0        2.271986   -0.808884   -2.115066
     49          7           0        2.258094   -3.096629   -2.405292
     50          6           0        0.804822   -3.229119   -2.313042
     51          6           0        0.279835   -3.443794   -0.888072
     52          8           0        0.764067   -2.792553    0.097609
     53          7           0       -0.764281   -4.297428   -0.772860
     54          1           0        0.337711   -2.284612   -2.627830
     55          1           0        0.476318   -4.033965   -2.980563
     56          1           0        2.812800   -3.930697   -2.556209
     57          1           0       -1.127073   -4.724006   -1.618369
     58          6           0       -1.549660   -4.474761    0.462299
     59          1           0       -2.122884   -5.403107    0.386304
     60          1           0       -0.872449   -4.551621    1.318498
     61          1           0       -2.231325   -3.627129    0.597592
     62          6           0        4.388287   -1.886274   -2.623870
     63          1           0        4.582509   -1.346187   -3.557975
     64          1           0        4.900248   -1.345971   -1.821078
     65          1           0        4.812318   -2.892195   -2.708979
     66          6           0       -1.783335   -0.116139    4.652178
     67          1           0       -1.980457   -1.194563    4.761598
     68          1           0       -2.589809    0.382909    5.205728
     69          6           0       -1.897920    0.314071    3.171083
     70          1           0       -2.919830    0.134538    2.804579
     71          1           0       -1.718349    1.390639    3.076393
     72          8           0       -0.564470    0.268347    1.151513
     73          6           0       -0.961263   -0.369466    2.180527
     74          7           0       -0.596242   -1.657509    2.399310
     75          1           0       -0.931941   -2.153031    3.213526
     76          1           0       -0.072577   -2.164547    1.676061
     77          6           0       -0.428179    0.244261    5.298568
     78          1           0       -0.259943    1.328650    5.265791
     79          1           0       -0.401286   -0.066822    6.350039
     80          1           0        0.409787   -0.241321    4.780990
     81         29           0        0.682267   -0.117506   -0.563391
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0943712      0.0762356      0.0702783
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5077.9711697978 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33492 LenP2D=  120987.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.47D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996   -0.000259    0.000640   -0.002903 Ang=  -0.34 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48817708     A.U. after   14 cycles
            NFock= 14  Conv=0.50D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33492 LenP2D=  120987.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000002045    0.000138232   -0.000013259
      3        6           0.000097604   -0.000203921    0.000005475
      4        6           0.000081724    0.000276537   -0.000633253
      5        8           0.000049720   -0.000281522    0.000411319
      6        8          -0.000021551   -0.000122281    0.000363307
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000047210   -0.000040350   -0.000055986
      9        6           0.000280494    0.000127657    0.000182329
     10        6          -0.000131568   -0.000233287   -0.000014350
     11        7          -0.000165952   -0.000016612   -0.000083465
     12        6          -0.000059457   -0.000014958    0.000114787
     13        7           0.000452507   -0.000392623   -0.000359288
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000115629    0.000028962    0.000028370
     16        6          -0.000083368   -0.000198392   -0.000115669
     17        6          -0.000012369    0.000079556    0.000219973
     18        7           0.000122065    0.000180858    0.000055657
     19        6          -0.000386874   -0.000294086    0.000038010
     20        7           0.000083363    0.000394291   -0.000253033
     21        1           0.000000644    0.000005961   -0.000025998
     22        1           0.000017019    0.000007207    0.000008926
     23        1          -0.000010690    0.000011233    0.000007109
     24        1           0.000013566   -0.000027205   -0.000009475
     25        1           0.000006587   -0.000015259    0.000010893
     26        1           0.000023038    0.000036273    0.000060335
     27        1          -0.000121013    0.000064660    0.000033123
     28        1           0.000002705    0.000000057   -0.000000350
     29        1           0.000014716    0.000002584   -0.000010700
     30        1          -0.000005004    0.000013438   -0.000001752
     31        1           0.000026643    0.000019618    0.000011409
     32        1          -0.000043454    0.000008787   -0.000020577
     33        1           0.000033212    0.000054367   -0.000068216
     34        1           0.000022559   -0.000005429    0.000012308
     35        1           0.000017900    0.000008228   -0.000031997
     36        1          -0.000003511   -0.000014850    0.000001598
     37        1          -0.000001896   -0.000002019    0.000000808
     38        1           0.000006620   -0.000003126   -0.000003807
     39        1           0.000010479    0.000015797   -0.000004373
     40        1           0.000013296    0.000002004    0.000001438
     41        1           0.000050942    0.000017876   -0.000006382
     42        1          -0.000002614   -0.000039622    0.000055112
     43        1           0.000091648    0.000017724   -0.000005517
     44        8           0.000140816   -0.000295231   -0.000402378
     45        1          -0.000081975    0.000435227   -0.000386233
     46        1          -0.000004568    0.000037532   -0.000126253
     47        6          -0.000130054   -0.000081490    0.000114994
     48        8           0.000053777    0.000127147   -0.000705268
     49        7          -0.000041140   -0.000027796   -0.000038863
     50        6           0.000129470   -0.000031568   -0.000065311
     51        6          -0.000136510   -0.000312199    0.000155790
     52        8           0.000093678    0.000196039    0.000009928
     53        7           0.000242966    0.000072735   -0.000083037
     54        1           0.000023217   -0.000045909    0.000013348
     55        1          -0.000004295    0.000006145    0.000036450
     56        1           0.000019632   -0.000027790   -0.000039768
     57        1          -0.000118205    0.000149665    0.000050477
     58        6          -0.000156203   -0.000127249    0.000044980
     59        1           0.000117030   -0.000043094   -0.000039040
     60        1           0.000016647    0.000083305    0.000005622
     61        1          -0.000004109   -0.000019746    0.000035588
     62        6          -0.000008235    0.000027955    0.000061939
     63        1          -0.000008581   -0.000001718    0.000009394
     64        1          -0.000019251   -0.000004718   -0.000014939
     65        1          -0.000002134    0.000003072    0.000012237
     66        6           0.000080798   -0.000046814   -0.000104078
     67        1          -0.000003279    0.000010931    0.000026388
     68        1          -0.000009307    0.000007874    0.000018936
     69        6           0.000031344    0.000138627    0.000227160
     70        1          -0.000002967   -0.000018956   -0.000007735
     71        1           0.000006549   -0.000010801   -0.000025320
     72        8           0.000544785   -0.000241271    0.000292956
     73        6          -0.000235875   -0.000023695   -0.000213890
     74        7          -0.000212604   -0.000007094   -0.000409845
     75        1          -0.000019648    0.000050280   -0.000033223
     76        1           0.000144364   -0.000154112    0.000209973
     77        6          -0.000008390   -0.000017051    0.000005953
     78        1           0.000005167    0.000005700    0.000003481
     79        1          -0.000007063    0.000002343    0.000003483
     80        1          -0.000002745    0.000002198    0.000008342
     81       29          -0.000700971    0.000603087    0.001412877
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001412877 RMS     0.000179033

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001425621 RMS     0.000111940
 Search for a local minimum.
 Step number  15 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    9   10   11   12
                                                     13   14   15
 DE= -4.00D-05 DEPred=-3.80D-05 R= 1.05D+00
 TightC=F SS=  1.41D+00  RLast= 7.48D-02 DXNew= 9.9605D-01 2.2437D-01
 Trust test= 1.05D+00 RLast= 7.48D-02 DXMaxT set to 5.92D-01
 ITU=  1  1  1  1  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00190   0.00230   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00235   0.00303   0.00439   0.00472   0.00546
     Eigenvalues ---    0.00561   0.00645   0.00711   0.00743   0.00883
     Eigenvalues ---    0.00965   0.01030   0.01131   0.01175   0.01261
     Eigenvalues ---    0.01318   0.01382   0.01445   0.01472   0.01601
     Eigenvalues ---    0.01611   0.01698   0.01775   0.01825   0.01831
     Eigenvalues ---    0.01932   0.01952   0.01982   0.02034   0.02126
     Eigenvalues ---    0.02194   0.02277   0.02286   0.02295   0.02358
     Eigenvalues ---    0.02490   0.02627   0.02794   0.02931   0.03174
     Eigenvalues ---    0.03226   0.03293   0.03456   0.03518   0.03616
     Eigenvalues ---    0.03928   0.03974   0.04111   0.04356   0.04588
     Eigenvalues ---    0.04701   0.04730   0.04937   0.05129   0.05211
     Eigenvalues ---    0.05326   0.05363   0.05385   0.05403   0.05413
     Eigenvalues ---    0.05431   0.05453   0.05473   0.05477   0.05526
     Eigenvalues ---    0.05534   0.06213   0.06614   0.06759   0.06909
     Eigenvalues ---    0.07409   0.07485   0.07589   0.07730   0.08313
     Eigenvalues ---    0.08488   0.08591   0.08892   0.09379   0.09436
     Eigenvalues ---    0.09464   0.09728   0.09831   0.10061   0.10117
     Eigenvalues ---    0.10377   0.10743   0.11242   0.12092   0.12261
     Eigenvalues ---    0.12342   0.12575   0.12852   0.12948   0.13195
     Eigenvalues ---    0.13305   0.13685   0.14176   0.14998   0.15453
     Eigenvalues ---    0.15844   0.15944   0.15988   0.15990   0.15992
     Eigenvalues ---    0.15996   0.15997   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16003
     Eigenvalues ---    0.16005   0.16014   0.16033   0.16039   0.16051
     Eigenvalues ---    0.16070   0.16154   0.16410   0.17290   0.18948
     Eigenvalues ---    0.20060   0.21228   0.21885   0.21902   0.21951
     Eigenvalues ---    0.22017   0.22264   0.22356   0.22444   0.22756
     Eigenvalues ---    0.22898   0.23131   0.23484   0.23978   0.24370
     Eigenvalues ---    0.24546   0.24816   0.24867   0.25013   0.25115
     Eigenvalues ---    0.25339   0.26570   0.27949   0.28022   0.28124
     Eigenvalues ---    0.28158   0.28185   0.28243   0.28326   0.29554
     Eigenvalues ---    0.30046   0.30679   0.30958   0.31708   0.31734
     Eigenvalues ---    0.33509   0.33582   0.33608   0.33623   0.33632
     Eigenvalues ---    0.33634   0.33638   0.33668   0.33752   0.33810
     Eigenvalues ---    0.33900   0.33905   0.33923   0.33948   0.33957
     Eigenvalues ---    0.33963   0.34008   0.34019   0.34029   0.34045
     Eigenvalues ---    0.34062   0.34100   0.34108   0.34147   0.34162
     Eigenvalues ---    0.34171   0.34182   0.34203   0.34272   0.34276
     Eigenvalues ---    0.34347   0.34413   0.35073   0.35271   0.36272
     Eigenvalues ---    0.36315   0.36377   0.36402   0.39350   0.39511
     Eigenvalues ---    0.42446   0.42610   0.43676   0.45291   0.45380
     Eigenvalues ---    0.45433   0.45606   0.45618   0.45756   0.45885
     Eigenvalues ---    0.49168   0.49339   0.49504   0.49619   0.53608
     Eigenvalues ---    0.53943   0.54952   0.55058   0.55441   0.59580
     Eigenvalues ---    0.72220   0.74214   0.75549   0.810171000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-1.35811294D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.64458   -0.35110   -0.58342    0.09253    0.19741
 Iteration  1 RMS(Cart)=  0.03437204 RMS(Int)=  0.00010071
 Iteration  2 RMS(Cart)=  0.00034104 RMS(Int)=  0.00002431
 New curvilinear step failed, DQL= 2.18D-06 SP=-7.35D-03.
 ITry= 1 IFail=1 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 5.92D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03194321 RMS(Int)=  0.00008908
 Iteration  2 RMS(Cart)=  0.00031201 RMS(Int)=  0.00002291
 Iteration  3 RMS(Cart)=  0.00000045 RMS(Int)=  0.00002291
 ITry= 2 IFail=0 DXMaxC= 1.12D-01 DCOld= 1.00D+10 DXMaxT= 5.92D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00001   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00006   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00003   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00006   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443  -0.00003   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902  -0.00001   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537  -0.00003   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00000   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00001   0.00000   0.00000   0.00000   4.71564
    R1        2.91557   0.00004   0.00013   0.00011   0.00023   2.91580
    R2        2.07438   0.00000  -0.00010  -0.00013  -0.00020   2.07418
    R3        2.07888   0.00001   0.00005   0.00002   0.00005   2.07893
    R4        2.07376  -0.00001  -0.00002  -0.00001  -0.00002   2.07374
    R5        2.91565  -0.00004  -0.00086  -0.00010  -0.00096   2.91469
    R6        2.07683   0.00000  -0.00002  -0.00005  -0.00006   2.07676
    R7        2.07292   0.00000   0.00000   0.00006   0.00005   2.07297
    R8        2.87901   0.00004  -0.00016  -0.00002  -0.00016   2.87884
    R9        2.07305   0.00007   0.00030   0.00023   0.00050   2.07356
   R10        2.08077  -0.00003   0.00007  -0.00007   0.00000   2.08077
   R11        2.37626  -0.00004  -0.00021  -0.00064  -0.00075   2.37551
   R12        2.56852   0.00005   0.00043   0.00107   0.00140   2.56992
   R13        4.78672   0.00014   0.00703   0.01549   0.02097   4.80769
   R14        2.06613   0.00007  -0.00068  -0.00647  -0.00651   2.05962
   R15        2.91724  -0.00004  -0.00028  -0.00019  -0.00048   2.91675
   R16        2.07171   0.00000   0.00000   0.00001   0.00003   2.07174
   R17        2.07055   0.00001  -0.00002   0.00002  -0.00002   2.07054
   R18        2.07326   0.00000   0.00005   0.00000   0.00006   2.07332
   R19        2.84527  -0.00008   0.00000  -0.00033  -0.00028   2.84499
   R20        2.07983  -0.00001   0.00002   0.00000   0.00002   2.07986
   R21        2.08024   0.00001   0.00017   0.00002   0.00019   2.08044
   R22        2.61941  -0.00013  -0.00027  -0.00031  -0.00050   2.61890
   R23        2.65755   0.00011   0.00027   0.00030   0.00052   2.65807
   R24        2.65149   0.00001   0.00050   0.00000   0.00053   2.65202
   R25        2.03503  -0.00001   0.00015   0.00001   0.00015   2.03518
   R26        2.59895  -0.00003  -0.00007  -0.00009  -0.00017   2.59878
   R27        1.91277  -0.00001  -0.00001  -0.00005  -0.00005   1.91272
   R28        2.52864  -0.00001   0.00013  -0.00009   0.00005   2.52869
   R29        2.03668   0.00000  -0.00002   0.00001  -0.00001   2.03667
   R30        3.94026   0.00054   0.00317   0.00100   0.00410   3.94436
   R31        2.91516   0.00003  -0.00028   0.00018  -0.00013   2.91503
   R32        2.07299   0.00000   0.00003   0.00001   0.00004   2.07303
   R33        2.07250   0.00000   0.00007  -0.00001   0.00006   2.07256
   R34        2.07015   0.00000  -0.00007   0.00000  -0.00007   2.07008
   R35        2.84543   0.00003  -0.00006   0.00007  -0.00001   2.84543
   R36        2.07976   0.00000  -0.00003   0.00004   0.00000   2.07977
   R37        2.07998  -0.00001   0.00006  -0.00006   0.00000   2.07998
   R38        2.62057   0.00000  -0.00023  -0.00024  -0.00044   2.62013
   R39        2.65590   0.00005  -0.00011   0.00035   0.00021   2.65610
   R40        2.64301   0.00008   0.00059   0.00030   0.00086   2.64387
   R41        2.03386   0.00000  -0.00005   0.00007   0.00001   2.03387
   R42        2.59595  -0.00003  -0.00054  -0.00016  -0.00068   2.59527
   R43        1.91275   0.00001   0.00003  -0.00003   0.00000   1.91275
   R44        2.52760   0.00002   0.00013  -0.00005   0.00008   2.52769
   R45        2.03658   0.00004  -0.00002   0.00008   0.00005   2.03663
   R46        3.76841   0.00013  -0.00455  -0.00053  -0.00503   3.76338
   R47        1.85477  -0.00006  -0.00020  -0.00015  -0.00036   1.85441
   R48        2.61358   0.00002   0.00397   0.01325   0.01589   2.62947
   R49        3.60590   0.00050  -0.00007   0.00009   0.00001   3.60591
   R50        2.39388  -0.00005  -0.00032  -0.00028  -0.00056   2.39331
   R51        2.58576   0.00002   0.00060   0.00017   0.00076   2.58653
   R52        2.86922   0.00003   0.00026   0.00016   0.00041   2.86963
   R53        4.39657   0.00039   0.00189   0.01066   0.01148   4.40805
   R54        2.76318   0.00010   0.00048   0.00007   0.00054   2.76372
   R55        1.91427  -0.00003   0.00000  -0.00004  -0.00004   1.91423
   R56        2.89827   0.00009   0.00020   0.00015   0.00035   2.89862
   R57        2.07816   0.00005  -0.00006   0.00007   0.00000   2.07817
   R58        2.07119  -0.00002  -0.00001   0.00000  -0.00001   2.07119
   R59        2.41276  -0.00020  -0.00068  -0.00011  -0.00077   2.41199
   R60        2.55787   0.00015   0.00017   0.00024   0.00038   2.55825
   R61        5.20944  -0.00009  -0.00265  -0.00809  -0.00994   5.19950
   R62        1.91644  -0.00002  -0.00015  -0.00002  -0.00017   1.91627
   R63        2.78623   0.00001   0.00010  -0.00007   0.00003   2.78626
   R64        2.06680   0.00003  -0.00013   0.00006  -0.00008   2.06672
   R65        2.06802   0.00000   0.00025   0.00002   0.00026   2.06828
   R66        2.07134   0.00002  -0.00007  -0.00001  -0.00008   2.07126
   R67        2.07179  -0.00001   0.00002   0.00005   0.00006   2.07185
   R68        2.06880   0.00000   0.00001  -0.00008  -0.00007   2.06873
   R69        2.06916   0.00000  -0.00005   0.00004  -0.00001   2.06915
   R70        2.08198   0.00001   0.00005   0.00013   0.00017   2.08215
   R71        2.07515   0.00000  -0.00003   0.00000  -0.00003   2.07512
   R72        2.92258  -0.00005  -0.00029  -0.00038  -0.00063   2.92195
   R73        2.91787   0.00002   0.00011   0.00018   0.00027   2.91814
   R74        2.07944   0.00000   0.00004  -0.00007  -0.00002   2.07941
   R75        2.07027   0.00001   0.00003   0.00018   0.00020   2.07047
   R76        2.88191   0.00012  -0.00018   0.00007  -0.00011   2.88180
   R77        2.40754  -0.00034  -0.00010  -0.00034  -0.00040   2.40714
   R78        4.07241   0.00024   0.00441   0.00515   0.00904   4.08145
   R79        2.56346  -0.00012   0.00048   0.00009   0.00056   2.56402
   R80        1.90964  -0.00001   0.00004   0.00003   0.00006   1.90970
   R81        1.94045  -0.00030  -0.00011  -0.00057  -0.00062   1.93983
   R82        2.07464  -0.00001  -0.00003  -0.00001  -0.00004   2.07460
   R83        2.07275   0.00000  -0.00001   0.00001   0.00000   2.07275
   R84        2.07514   0.00000   0.00004  -0.00002   0.00002   2.07516
    A1        1.93273  -0.00004  -0.00079  -0.00038  -0.00114   1.93159
    A2        1.93958  -0.00001   0.00012   0.00001   0.00013   1.93972
    A3        1.93619   0.00002   0.00071   0.00016   0.00085   1.93704
    A4        1.89463   0.00002   0.00014   0.00011   0.00025   1.89488
    A5        1.88053   0.00001   0.00012   0.00011   0.00021   1.88073
    A6        1.87808  -0.00001  -0.00029   0.00000  -0.00028   1.87780
    A7        1.97425  -0.00002  -0.00158   0.00032  -0.00131   1.97294
    A8        1.91193   0.00000   0.00079  -0.00042   0.00041   1.91233
    A9        1.90915  -0.00001  -0.00057   0.00010  -0.00046   1.90869
   A10        1.89578   0.00003   0.00060  -0.00022   0.00041   1.89619
   A11        1.89749   0.00001   0.00089   0.00045   0.00129   1.89878
   A12        1.87247  -0.00001  -0.00005  -0.00025  -0.00028   1.87219
   A13        1.97981   0.00009   0.00033   0.00129   0.00152   1.98134
   A14        1.94564  -0.00004  -0.00063   0.00004  -0.00061   1.94503
   A15        1.91530   0.00007   0.00242   0.00068   0.00304   1.91834
   A16        1.89409   0.00000  -0.00125   0.00012  -0.00115   1.89294
   A17        1.86348  -0.00011   0.00042  -0.00144  -0.00090   1.86258
   A18        1.85994  -0.00002  -0.00137  -0.00089  -0.00217   1.85778
   A19        2.16122   0.00004   0.00120   0.00143   0.00255   2.16377
   A20        1.98994  -0.00008  -0.00102  -0.00141  -0.00232   1.98762
   A21        2.13171   0.00004  -0.00028   0.00016  -0.00018   2.13153
   A22        1.75219  -0.00006  -0.00114  -0.00229  -0.00332   1.74887
   A23        1.93164   0.00001  -0.00026   0.00189   0.00138   1.93302
   A24        1.93945   0.00000   0.00045  -0.00004   0.00042   1.93986
   A25        1.92228   0.00001  -0.00026   0.00010  -0.00015   1.92214
   A26        1.93995  -0.00001  -0.00012   0.00000  -0.00013   1.93983
   A27        1.88868  -0.00001   0.00026  -0.00016   0.00012   1.88880
   A28        1.88955   0.00000  -0.00050  -0.00007  -0.00059   1.88896
   A29        1.88211   0.00001   0.00017   0.00018   0.00033   1.88244
   A30        1.96610  -0.00010   0.00110  -0.00069   0.00053   1.96663
   A31        1.90372   0.00001   0.00042   0.00006   0.00046   1.90418
   A32        1.90863   0.00006  -0.00053   0.00044  -0.00015   1.90848
   A33        1.90741   0.00004  -0.00021   0.00008  -0.00015   1.90726
   A34        1.91673   0.00000  -0.00085  -0.00004  -0.00090   1.91583
   A35        1.85808  -0.00001   0.00001   0.00020   0.00019   1.85827
   A36        2.30573   0.00008   0.00180   0.00022   0.00205   2.30778
   A37        2.14756  -0.00009  -0.00186  -0.00031  -0.00220   2.14537
   A38        1.82966   0.00001   0.00010   0.00008   0.00017   1.82983
   A39        1.91215   0.00002   0.00002  -0.00020  -0.00017   1.91198
   A40        2.25780   0.00000   0.00030   0.00002   0.00032   2.25812
   A41        2.11281  -0.00002  -0.00031   0.00011  -0.00020   2.11261
   A42        1.90052  -0.00004  -0.00008   0.00003  -0.00005   1.90047
   A43        2.18893   0.00000  -0.00012  -0.00011  -0.00022   2.18871
   A44        2.19353   0.00004   0.00021   0.00010   0.00030   2.19383
   A45        1.91134   0.00000   0.00015  -0.00024  -0.00005   1.91129
   A46        2.18392  -0.00001  -0.00021   0.00015  -0.00008   2.18383
   A47        2.18756   0.00001   0.00005   0.00005   0.00009   2.18765
   A48        1.87108   0.00000  -0.00019   0.00034   0.00011   1.87119
   A49        2.13738   0.00012   0.00061   0.00059   0.00124   2.13862
   A50        2.25310  -0.00012  -0.00035  -0.00052  -0.00091   2.25219
   A51        1.94153   0.00002  -0.00007   0.00017   0.00009   1.94162
   A52        1.94109   0.00000   0.00016  -0.00009   0.00009   1.94118
   A53        1.92295   0.00001   0.00020   0.00004   0.00024   1.92319
   A54        1.89057  -0.00001  -0.00034  -0.00002  -0.00035   1.89022
   A55        1.88181  -0.00001   0.00007  -0.00002   0.00005   1.88186
   A56        1.88383  -0.00001  -0.00004  -0.00009  -0.00013   1.88371
   A57        1.97351  -0.00004   0.00009  -0.00001   0.00007   1.97359
   A58        1.90421   0.00002   0.00006   0.00013   0.00018   1.90438
   A59        1.90460   0.00002   0.00013   0.00008   0.00021   1.90482
   A60        1.90955   0.00000  -0.00025  -0.00023  -0.00045   1.90909
   A61        1.91161   0.00001  -0.00013  -0.00007  -0.00019   1.91141
   A62        1.85671   0.00000   0.00010   0.00010   0.00019   1.85690
   A63        2.31519   0.00009   0.00126   0.00029   0.00152   2.31671
   A64        2.13883  -0.00002  -0.00131   0.00001  -0.00129   2.13753
   A65        1.82916  -0.00007   0.00005  -0.00030  -0.00022   1.82894
   A66        1.91009   0.00013   0.00011   0.00018   0.00027   1.91036
   A67        2.25454  -0.00002   0.00032   0.00000   0.00033   2.25487
   A68        2.11850  -0.00011  -0.00045  -0.00017  -0.00059   2.11790
   A69        1.90177  -0.00002  -0.00002   0.00029   0.00023   1.90200
   A70        2.18988  -0.00004   0.00028  -0.00033  -0.00001   2.18987
   A71        2.19143   0.00006  -0.00027   0.00006  -0.00022   2.19121
   A72        1.90789   0.00014   0.00045  -0.00014   0.00032   1.90821
   A73        2.19221   0.00000   0.00057   0.00036   0.00089   2.19310
   A74        2.18302  -0.00014  -0.00102  -0.00023  -0.00122   2.18180
   A75        1.87585  -0.00018  -0.00057  -0.00002  -0.00059   1.87526
   A76        2.21440  -0.00017  -0.00348  -0.00098  -0.00436   2.21004
   A77        2.19174   0.00034   0.00407   0.00105   0.00501   2.19675
   A78        1.77018  -0.00004  -0.00263  -0.00189  -0.00435   1.76583
   A79        1.96172   0.00025   0.00416   0.00108   0.00526   1.96698
   A80        2.06726  -0.00013  -0.00112  -0.00184  -0.00270   2.06456
   A81        1.94445   0.00005  -0.00063  -0.00160  -0.00235   1.94210
   A82        2.13068  -0.00015   0.00019  -0.00083  -0.00056   2.13012
   A83        2.11399   0.00011   0.00045   0.00069   0.00107   2.11506
   A84        2.03837   0.00004  -0.00061   0.00007  -0.00055   2.03782
   A85        2.36642  -0.00011  -0.00083  -0.00248  -0.00303   2.36340
   A86        2.14092  -0.00001   0.00029  -0.00024   0.00004   2.14096
   A87        2.07080   0.00000  -0.00033   0.00014  -0.00023   2.07057
   A88        2.07036   0.00001  -0.00027   0.00004  -0.00027   2.07009
   A89        1.99490   0.00003   0.00034   0.00025   0.00054   1.99545
   A90        1.90316  -0.00002   0.00013  -0.00002   0.00010   1.90326
   A91        1.90287   0.00003  -0.00028   0.00000  -0.00027   1.90259
   A92        1.81396   0.00002  -0.00085  -0.00033  -0.00114   1.81282
   A93        1.93958  -0.00007   0.00019  -0.00013   0.00008   1.93965
   A94        1.90609   0.00002   0.00049   0.00024   0.00070   1.90679
   A95        2.11304   0.00019   0.00020   0.00050   0.00066   2.11370
   A96        2.01684   0.00000  -0.00020  -0.00012  -0.00030   2.01654
   A97        2.15139  -0.00020   0.00002  -0.00056  -0.00048   2.15091
   A98        1.87401  -0.00028   0.00214  -0.00001   0.00215   1.87616
   A99        2.06038   0.00008   0.00038   0.00012   0.00049   2.06087
   A100       2.16283  -0.00018  -0.00126  -0.00035  -0.00157   2.16126
   A101       2.04574   0.00009   0.00093   0.00035   0.00124   2.04698
   A102       1.89976   0.00001   0.00001  -0.00024  -0.00021   1.89955
   A103       1.91160   0.00005   0.00026   0.00068   0.00087   1.91247
   A104       1.91948   0.00001   0.00014   0.00007   0.00020   1.91968
   A105       1.89556  -0.00001   0.00000   0.00003   0.00003   1.89559
   A106       1.91668  -0.00005  -0.00050  -0.00049  -0.00094   1.91574
   A107       1.92047  -0.00001   0.00009  -0.00005   0.00004   1.92051
   A108       1.90228   0.00001  -0.00001   0.00046   0.00041   1.90268
   A109       1.90720   0.00003  -0.00005  -0.00025  -0.00028   1.90693
   A110       1.97686  -0.00001  -0.00012  -0.00002  -0.00014   1.97672
   A111       1.87425  -0.00002   0.00018  -0.00011   0.00008   1.87432
   A112       1.89414   0.00000   0.00015  -0.00007   0.00008   1.89422
   A113       1.90636  -0.00001  -0.00012  -0.00002  -0.00014   1.90622
   A114       1.83732   0.00000  -0.00014   0.00012  -0.00004   1.83728
   A115       1.93279   0.00002   0.00013   0.00011   0.00023   1.93302
   A116       1.92189  -0.00001   0.00000  -0.00004  -0.00003   1.92186
   A117       1.87750   0.00001   0.00043  -0.00017   0.00028   1.87778
   A118       1.90441  -0.00002   0.00003  -0.00024  -0.00018   1.90423
   A119       1.98341   0.00000  -0.00042   0.00020  -0.00025   1.98316
   A120       1.92026  -0.00003   0.00051  -0.00007   0.00045   1.92071
   A121       1.92195  -0.00001  -0.00003   0.00046   0.00038   1.92233
   A122       2.03963   0.00012   0.00099   0.00013   0.00111   2.04074
   A123       1.85851   0.00000  -0.00020  -0.00022  -0.00040   1.85811
   A124       1.85555  -0.00004  -0.00062  -0.00088  -0.00142   1.85413
   A125       1.85838  -0.00005  -0.00079   0.00053  -0.00031   1.85807
   A126       2.39393  -0.00143  -0.00102  -0.00109  -0.00200   2.39193
   A127       2.08463   0.00044  -0.00030   0.00057   0.00022   2.08485
   A128       2.07841   0.00016   0.00098  -0.00029   0.00072   2.07913
   A129       2.11978  -0.00060  -0.00071  -0.00018  -0.00087   2.11891
   A130       2.10152   0.00008   0.00007   0.00060   0.00063   2.10215
   A131       2.08574  -0.00005  -0.00023  -0.00037  -0.00055   2.08519
   A132       2.08839  -0.00003  -0.00002   0.00017   0.00015   2.08854
   A133       1.93108   0.00000  -0.00005   0.00005  -0.00001   1.93108
   A134       1.93545   0.00001   0.00012   0.00001   0.00012   1.93557
   A135       1.94895   0.00001   0.00004   0.00008   0.00012   1.94906
   A136       1.88073   0.00000  -0.00011  -0.00005  -0.00015   1.88058
   A137       1.88154   0.00000  -0.00004   0.00001  -0.00004   1.88150
   A138       1.88358  -0.00001   0.00003  -0.00010  -0.00005   1.88353
   A139       1.74517   0.00020   0.00342   0.00065   0.00401   1.74918
   A140       1.63108  -0.00026  -0.00019  -0.00236  -0.00228   1.62880
   A141       1.59197  -0.00004  -0.00164  -0.00229  -0.00371   1.58826
   A142       1.71569  -0.00001  -0.00066   0.00087   0.00015   1.71584
   A143       2.90637   0.00007  -0.00330   0.00159  -0.00189   2.90447
   A144       1.46735   0.00023   0.00110   0.00055   0.00160   1.46895
   A145       1.52265   0.00005  -0.00179   0.00083  -0.00105   1.52160
   A146       1.52844   0.00003   0.00120   0.00176   0.00279   1.53123
   A147       1.65421  -0.00021  -0.00151  -0.00159  -0.00296   1.65125
   A148       1.38432   0.00001  -0.00151   0.00066  -0.00095   1.38337
   A149       1.59588  -0.00002  -0.00077  -0.00012  -0.00085   1.59502
   A150       1.42152   0.00016   0.00120   0.00078   0.00191   1.42343
   A151       1.57090  -0.00011   0.00094   0.00057   0.00146   1.57236
   A152       3.01721  -0.00003   0.00236   0.00045   0.00269   3.01990
   A153       3.26782   0.00025   0.00163   0.00148   0.00295   3.27077
   A154       3.30766  -0.00005  -0.00230  -0.00142  -0.00356   3.30410
   A155       3.18235  -0.00004   0.00170   0.00146   0.00304   3.18539
   A156       3.28347  -0.00012   0.00044   0.00162   0.00194   3.28541
   A157       3.26066  -0.00029  -0.00245  -0.00221  -0.00444   3.25622
    D1        1.06705  -0.00001  -0.00094   0.00017  -0.00076   1.06629
    D2       -3.09856   0.00001  -0.00066  -0.00020  -0.00083  -3.09939
    D3       -1.05072   0.00000  -0.00060  -0.00068  -0.00120  -1.05192
    D4       -1.04020  -0.00001  -0.00066   0.00028  -0.00040  -1.04060
    D5        1.07737   0.00001  -0.00038  -0.00009  -0.00047   1.07690
    D6        3.12521  -0.00001  -0.00032  -0.00058  -0.00084   3.12437
    D7       -3.12888  -0.00001  -0.00084   0.00017  -0.00070  -3.12958
    D8       -1.01131   0.00001  -0.00057  -0.00020  -0.00077  -1.01207
    D9        1.03653  -0.00001  -0.00051  -0.00069  -0.00114   1.03539
   D10       -1.19755  -0.00001   0.00252  -0.00668  -0.00351  -1.20106
   D11        0.94682   0.00002   0.00062  -0.00552  -0.00436   0.94245
   D12        3.00318   0.00002   0.00008  -0.00617  -0.00549   2.99769
   D13        2.95898  -0.00002   0.00212  -0.00620  -0.00345   2.95553
   D14       -1.17984   0.00001   0.00023  -0.00504  -0.00430  -1.18414
   D15        0.87653   0.00001  -0.00031  -0.00568  -0.00543   0.87109
   D16        0.92679  -0.00003   0.00138  -0.00603  -0.00405   0.92274
   D17        3.07115   0.00001  -0.00052  -0.00487  -0.00490   3.06625
   D18       -1.15566   0.00000  -0.00106  -0.00551  -0.00603  -1.16170
   D19       -0.48128   0.00007   0.01007   0.01827   0.02649  -0.45478
   D20        2.68703  -0.00004   0.01456   0.01078   0.02425   2.71128
   D21       -2.65381   0.00006   0.01160   0.01722   0.02708  -2.62673
   D22        0.51450  -0.00005   0.01609   0.00972   0.02484   0.53934
   D23        1.63060   0.00014   0.01358   0.01892   0.03060   1.66121
   D24       -1.48427   0.00003   0.01808   0.01143   0.02836  -1.45591
   D25       -3.02767   0.00004   0.01109   0.00620   0.01665  -3.01101
   D26        0.08511   0.00016   0.00623   0.01427   0.01905   0.10416
   D27        3.11691  -0.00006  -0.00541  -0.00235  -0.00756   3.10935
   D28        0.00152  -0.00017  -0.00103  -0.00972  -0.00981  -0.00828
   D29       -0.22583  -0.00018  -0.01597  -0.02120  -0.03510  -0.26093
   D30       -0.15646  -0.00002  -0.01074  -0.00784  -0.01784  -0.17430
   D31        1.97558   0.00018  -0.00735  -0.00888  -0.01535   1.96023
   D32       -1.02811   0.00000   0.00031  -0.00002   0.00030  -1.02780
   D33        1.09303  -0.00001   0.00106  -0.00033   0.00079   1.09382
   D34        3.11858   0.00002   0.00102   0.00019   0.00120   3.11978
   D35       -3.12084   0.00000  -0.00015   0.00015  -0.00002  -3.12085
   D36       -0.99970  -0.00001   0.00061  -0.00016   0.00047  -0.99923
   D37        1.02585   0.00002   0.00056   0.00035   0.00088   1.02673
   D38        1.07751  -0.00001  -0.00011  -0.00014  -0.00025   1.07726
   D39       -3.08455  -0.00002   0.00065  -0.00045   0.00024  -3.08431
   D40       -1.05899   0.00001   0.00060   0.00007   0.00064  -1.05835
   D41       -0.07686   0.00001   0.00272   0.00659   0.00865  -0.06821
   D42        3.03756   0.00001   0.00469   0.00612   0.01020   3.04776
   D43       -2.19589   0.00003   0.00160   0.00691   0.00782  -2.18808
   D44        0.91852   0.00003   0.00357   0.00644   0.00936   0.92789
   D45        2.05508   0.00002   0.00219   0.00665   0.00818   2.06326
   D46       -1.11369   0.00002   0.00416   0.00618   0.00973  -1.10396
   D47        3.11562  -0.00003   0.00223  -0.00047   0.00181   3.11744
   D48        0.00539   0.00005   0.00200   0.00201   0.00381   0.00920
   D49       -0.00240  -0.00003   0.00056  -0.00006   0.00050  -0.00190
   D50       -3.11264   0.00004   0.00032   0.00242   0.00250  -3.11014
   D51       -3.11467   0.00002  -0.00173  -0.00047  -0.00215  -3.11682
   D52        0.00620   0.00000  -0.00110   0.00027  -0.00086   0.00534
   D53        0.00607   0.00002  -0.00018  -0.00082  -0.00092   0.00514
   D54        3.12694   0.00001   0.00045  -0.00009   0.00036   3.12730
   D55       -0.00218   0.00003  -0.00074   0.00094   0.00011  -0.00208
   D56       -2.94029   0.00004  -0.00098  -0.00089  -0.00177  -2.94206
   D57        3.11111  -0.00003  -0.00052  -0.00130  -0.00169   3.10943
   D58        0.17301  -0.00002  -0.00075  -0.00313  -0.00356   0.16945
   D59       -0.00774   0.00000  -0.00028   0.00146   0.00104  -0.00670
   D60        3.10567  -0.00002  -0.00065   0.00001  -0.00064   3.10504
   D61       -3.12854   0.00002  -0.00090   0.00073  -0.00025  -3.12879
   D62       -0.01513  -0.00001  -0.00128  -0.00072  -0.00192  -0.01705
   D63        0.00606  -0.00002   0.00062  -0.00146  -0.00070   0.00536
   D64        2.92615   0.00001   0.00103   0.00072   0.00169   2.92784
   D65       -3.10728   0.00000   0.00100  -0.00001   0.00098  -3.10630
   D66       -0.18718   0.00003   0.00141   0.00217   0.00337  -0.18382
   D67       -2.02909   0.00002  -0.00212  -0.00427  -0.00600  -2.03509
   D68        1.12895   0.00002  -0.00136  -0.00263  -0.00373   1.12523
   D69        2.78462  -0.00020  -0.00299  -0.00443  -0.00697   2.77765
   D70       -0.47604   0.00008  -0.00055  -0.00222  -0.00253  -0.47858
   D71        1.36387   0.00001  -0.00247  -0.00668  -0.00852   1.35535
   D72       -1.76127   0.00001  -0.00171  -0.00505  -0.00625  -1.76752
   D73       -0.10561  -0.00021  -0.00334  -0.00685  -0.00950  -0.11511
   D74        2.91691   0.00007  -0.00090  -0.00464  -0.00506   2.91185
   D75       -1.05674  -0.00001   0.00027   0.00004   0.00030  -1.05644
   D76        3.09729   0.00001   0.00048   0.00025   0.00070   3.09800
   D77        1.07534  -0.00001   0.00025   0.00001   0.00026   1.07559
   D78        1.05237  -0.00001  -0.00010   0.00008  -0.00003   1.05234
   D79       -1.07679   0.00001   0.00012   0.00028   0.00037  -1.07641
   D80       -3.09874   0.00000  -0.00011   0.00004  -0.00007  -3.09881
   D81        3.14053  -0.00001   0.00009  -0.00007   0.00003   3.14056
   D82        1.01137   0.00001   0.00031   0.00013   0.00043   1.01180
   D83       -1.01058  -0.00001   0.00008  -0.00011  -0.00001  -1.01060
   D84        0.04798   0.00000  -0.00012  -0.00135  -0.00134   0.04664
   D85       -3.09270   0.00003   0.00045  -0.00069  -0.00017  -3.09287
   D86        2.17414  -0.00001  -0.00016  -0.00136  -0.00139   2.17275
   D87       -0.96654   0.00002   0.00041  -0.00070  -0.00022  -0.96676
   D88       -2.08017  -0.00001  -0.00026  -0.00140  -0.00152  -2.08170
   D89        1.06233   0.00002   0.00031  -0.00074  -0.00035   1.06198
   D90       -3.13947  -0.00003   0.00055  -0.00083  -0.00019  -3.13966
   D91       -0.00884   0.00000  -0.00100   0.00045  -0.00059  -0.00943
   D92        0.00133  -0.00006   0.00005  -0.00140  -0.00121   0.00012
   D93        3.13196  -0.00003  -0.00150  -0.00013  -0.00162   3.13034
   D94        3.13779   0.00004  -0.00066   0.00111   0.00033   3.13812
   D95        0.01099   0.00002   0.00039   0.00032   0.00068   0.01167
   D96       -0.00311   0.00006  -0.00022   0.00161   0.00122  -0.00189
   D97       -3.12990   0.00004   0.00083   0.00082   0.00157  -3.12834
   D98        0.00096   0.00003   0.00015   0.00069   0.00077   0.00173
   D99        3.09199   0.00004   0.00073   0.00179   0.00232   3.09431
   D100      -3.13068   0.00000   0.00154  -0.00047   0.00113  -3.12955
   D101      -0.03965   0.00001   0.00213   0.00063   0.00268  -0.03697
   D102       0.00385  -0.00005   0.00033  -0.00125  -0.00080   0.00306
   D103      -3.12595   0.00000   0.00018  -0.00050  -0.00026  -3.12621
   D104       3.13063  -0.00003  -0.00072  -0.00046  -0.00114   3.12950
   D105       0.00083   0.00002  -0.00087   0.00029  -0.00061   0.00022
   D106      -0.00294   0.00001  -0.00029   0.00035   0.00002  -0.00292
   D107      -3.09481   0.00002  -0.00058  -0.00065  -0.00117  -3.09598
   D108       3.12694  -0.00004  -0.00013  -0.00040  -0.00048   3.12645
   D109       0.03507  -0.00003  -0.00042  -0.00140  -0.00168   0.03339
   D110       0.32130   0.00001   0.00417   0.00602   0.00963   0.33092
   D111      -2.89082  -0.00001   0.00182  -0.00147   0.00050  -2.89032
   D112       1.89542  -0.00001   0.00237   0.00372   0.00571   1.90113
   D113      -2.96217   0.00013   0.00373   0.00440   0.00768  -2.95449
   D114      -1.38923   0.00001   0.00469   0.00485   0.00905  -1.38018
   D115      -2.87960   0.00000   0.00466   0.00726   0.01123  -2.86837
   D116       0.19147  -0.00002   0.00232  -0.00023   0.00211   0.19357
   D117      -1.30548  -0.00002   0.00287   0.00495   0.00732  -1.29816
   D118       0.12012   0.00012   0.00422   0.00564   0.00929   0.12940
   D119       1.69306   0.00000   0.00518   0.00609   0.01066   1.70371
   D120       0.15031   0.00011   0.01065   0.01169   0.02108   0.17139
   D121      -2.07514   0.00015   0.01122   0.01459   0.02433  -2.05081
   D122      -0.05450   0.00010   0.00425   0.00155   0.00558  -0.04892
   D123      -3.12652   0.00012   0.00654   0.00892   0.01452  -3.11200
   D124      -1.65164   0.00018   0.00598   0.00415   0.00969  -1.64195
   D125      -3.05399  -0.00003   0.00463   0.00295   0.00723  -3.04676
   D126       1.66303   0.00008   0.00357   0.00233   0.00561   1.66863
   D127      -2.11109   0.00004   0.00504   0.00460   0.00918  -2.10190
   D128       1.10008   0.00006   0.00733   0.01198   0.01812   1.11820
   D129       2.57497   0.00012   0.00677   0.00721   0.01328   2.58825
   D130       1.17261  -0.00008   0.00541   0.00601   0.01083   1.18344
   D131      -0.39356   0.00003   0.00435   0.00539   0.00921  -0.38435
   D132       0.80901   0.00006   0.00007   0.00047   0.00047   0.80948
   D133      -2.35139   0.00004   0.00174  -0.00454  -0.00237  -2.35375
   D134       0.10237  -0.00011   0.00514  -0.00288   0.00253   0.10490
   D135      -3.09042  -0.00011  -0.00332  -0.00436  -0.00726  -3.09768
   D136      -3.02119  -0.00009   0.00352   0.00192   0.00523  -3.01596
   D137       0.06920  -0.00009  -0.00494   0.00044  -0.00456   0.06464
   D138      -1.13856   0.00001  -0.00214   0.00085  -0.00137  -1.13993
   D139       0.90476   0.00000  -0.00196   0.00084  -0.00120   0.90356
   D140       3.03427   0.00000  -0.00224   0.00063  -0.00167   3.03259
   D141       1.98518  -0.00001  -0.00054  -0.00391  -0.00406   1.98112
   D142      -2.25468  -0.00002  -0.00036  -0.00393  -0.00390  -2.25857
   D143      -0.12517  -0.00002  -0.00064  -0.00414  -0.00437  -0.12954
   D144      -3.10742   0.00017  -0.00306   0.00258  -0.00078  -3.10820
   D145       1.43185  -0.00004  -0.00671   0.00168  -0.00519   1.42666
   D146      -1.47434  -0.00011  -0.00345  -0.00003  -0.00345  -1.47779
   D147      -0.10563  -0.00004  -0.00459   0.00100  -0.00370  -0.10933
   D148      -1.60513  -0.00007  -0.00209  -0.00029  -0.00236  -1.60749
   D149       0.41606  -0.00004  -0.00287  -0.00057  -0.00339   0.41266
   D150       2.49578  -0.00002  -0.00237  -0.00031  -0.00264   2.49314
   D151       1.58765  -0.00007   0.00637   0.00119   0.00743   1.59508
   D152      -2.67435  -0.00004   0.00559   0.00091   0.00639  -2.66795
   D153      -0.59462  -0.00002   0.00609   0.00118   0.00714  -0.58747
   D154       0.72018   0.00000  -0.00241   0.00355   0.00078   0.72096
   D155      -2.48576  -0.00006  -0.00191   0.00061  -0.00136  -2.48712
   D156      -1.35224   0.00000  -0.00219   0.00367   0.00111  -1.35113
   D157       1.72500  -0.00006  -0.00169   0.00073  -0.00103   1.72397
   D158       2.88291   0.00000  -0.00238   0.00364   0.00089   2.88380
   D159      -0.32303  -0.00006  -0.00188   0.00070  -0.00125  -0.32428
   D160       0.90874  -0.00001   0.00049  -0.00075  -0.00018   0.90856
   D161      -2.16342   0.00004  -0.00004   0.00240   0.00212  -2.16130
   D162      -0.00766   0.00007   0.00146   0.00293   0.00409  -0.00357
   D163      -2.96341   0.00008   0.00098   0.00211   0.00287  -2.96054
   D164       3.06801   0.00003   0.00198  -0.00004   0.00195   3.06996
   D165       0.11225   0.00004   0.00150  -0.00086   0.00073   0.11299
   D166      -2.64944  -0.00014   0.00183  -0.00036   0.00152  -2.64792
   D167       0.50906  -0.00018   0.00163  -0.00186  -0.00006   0.50900
   D168      -1.17610   0.00008   0.00317   0.00006   0.00323  -1.17287
   D169       2.10536  -0.00018   0.00067  -0.00209  -0.00120   2.10416
   D170      -2.85553  -0.00011  -0.00917  -0.01057  -0.01868  -2.87421
   D171      -0.78545  -0.00008  -0.00901  -0.01028  -0.01826  -0.80371
   D172       1.32716  -0.00005  -0.00865  -0.00986  -0.01753   1.30963
   D173       0.47047  -0.00010  -0.00960  -0.01136  -0.01982   0.45065
   D174       2.54055  -0.00008  -0.00944  -0.01107  -0.01940   2.52115
   D175      -1.63003  -0.00005  -0.00908  -0.01066  -0.01867  -1.64869
   D176       1.08014   0.00002   0.00063   0.00439   0.00459   1.08472
   D177       3.12347   0.00000   0.00067   0.00436   0.00459   3.12806
   D178      -1.03720   0.00001   0.00032   0.00554   0.00531  -1.03189
   D179      -0.91898   0.00001   0.00049   0.00429   0.00435  -0.91462
   D180       1.12435  -0.00001   0.00053   0.00425   0.00436   1.12871
   D181      -3.03631   0.00000   0.00018   0.00544   0.00508  -3.03123
   D182      -3.02914   0.00002   0.00042   0.00458   0.00454  -3.02459
   D183      -0.98581   0.00000   0.00046   0.00454   0.00455  -0.98126
   D184       1.13672   0.00001   0.00011   0.00573   0.00527   1.14198
   D185      -3.06261   0.00001   0.00232   0.00017   0.00247  -3.06014
   D186      -0.97666   0.00001   0.00223   0.00014   0.00236  -0.97430
   D187       1.12474   0.00001   0.00238   0.00008   0.00245   1.12719
   D188      -1.05419  -0.00001   0.00217   0.00016   0.00231  -1.05188
   D189       1.03176  -0.00001   0.00208   0.00013   0.00219   1.03395
   D190       3.13316  -0.00001   0.00223   0.00006   0.00228   3.13544
   D191       1.04080   0.00000   0.00246  -0.00010   0.00237   1.04318
   D192       3.12676   0.00000   0.00237  -0.00013   0.00225   3.12901
   D193      -1.05503   0.00000   0.00252  -0.00019   0.00235  -1.05268
   D194      -2.60472  -0.00003  -0.00540   0.00050  -0.00495  -2.60967
   D195       0.56569   0.00002  -0.00470  -0.00337  -0.00774   0.55795
   D196       1.52750  -0.00004  -0.00626   0.00122  -0.00516   1.52234
   D197      -1.58527   0.00000  -0.00556  -0.00266  -0.00795  -1.59322
   D198      -0.44926   0.00000  -0.00539   0.00162  -0.00393  -0.45319
   D199       2.72115   0.00004  -0.00470  -0.00225  -0.00672   2.71443
   D200      -3.12333   0.00007  -0.00076  -0.00346  -0.00388  -3.12721
   D201      -0.01126   0.00004  -0.00146   0.00051  -0.00100  -0.01226
   D202      -3.09506  -0.00017  -0.00320   0.00421   0.00057  -3.09449
   D203      -1.35415   0.00003   0.00041   0.00510   0.00501  -1.34914
   D204       1.55272   0.00010  -0.00293   0.00658   0.00299   1.55571
   D205       0.16846   0.00009  -0.00141   0.00591   0.00390   0.17236
   D206      -0.01265   0.00000  -0.00076   0.00102   0.00016  -0.01249
   D207       2.99694   0.00000  -0.00193   0.00460   0.00221   2.99915
   D208      -3.12483   0.00002  -0.00006  -0.00294  -0.00271  -3.12753
   D209      -0.11524   0.00002  -0.00122   0.00063  -0.00065  -0.11589
         Item               Value     Threshold  Converged?
 Maximum Force            0.001426     0.000450     NO 
 RMS     Force            0.000113     0.000300     YES
 Maximum Displacement     0.112454     0.001800     NO 
 RMS     Displacement     0.031832     0.001200     NO 
 Predicted change in Energy=-3.680865D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.682352    1.154063    1.102581
      2          6           0       -6.137992    0.185907   -0.009104
      3          6           0       -5.197961   -1.025269   -0.177467
      4          6           0       -3.830761   -0.660006   -0.741512
      5          8           0       -3.615245    0.344436   -1.465982
      6          8           0       -2.847617   -1.541583   -0.416404
      7          6           0       -2.645047    4.814897   -1.561284
      8          6           0       -1.344954    4.870164   -2.391364
      9          6           0       -0.439237    3.696240   -2.130355
     10          6           0       -0.524870    2.632230   -1.246518
     11          7           0        0.748733    3.472531   -2.849509
     12          6           0        1.329345    2.309940   -2.399522
     13          7           0        0.578670    1.783741   -1.424753
     14          6           0        4.423475    3.520271    2.532102
     15          6           0        4.758450    2.026141    2.718878
     16          6           0        3.837345    1.114447    1.952316
     17          6           0        2.785712    1.355180    1.081377
     18          7           0        3.928446   -0.286189    2.026400
     19          6           0        2.959253   -0.839708    1.226150
     20          7           0        2.256416    0.136934    0.641900
     21          1           0       -4.691015    1.566537    0.874846
     22          1           0       -5.634720    0.645250    2.076803
     23          1           0       -6.380176    1.995185    1.201515
     24          1           0       -7.148845   -0.182415    0.215090
     25          1           0       -6.192253    0.726288   -0.962199
     26          1           0       -5.051719   -1.554628    0.772487
     27          1           0       -5.643994   -1.752213   -0.873899
     28          1           0       -3.211652    3.900816   -1.774184
     29          1           0       -3.280809    5.675137   -1.798586
     30          1           0       -2.429440    4.842413   -0.485877
     31          1           0       -1.601698    4.900218   -3.461189
     32          1           0       -0.811662    5.807954   -2.171878
     33          1           0       -1.293808    2.400050   -0.529095
     34          1           0        1.106063    4.063054   -3.589831
     35          1           0        2.233746    1.875695   -2.793298
     36          1           0        4.504184    3.817159    1.479130
     37          1           0        3.406756    3.745230    2.876399
     38          1           0        5.119492    4.138791    3.109149
     39          1           0        4.710594    1.777248    3.789862
     40          1           0        5.798041    1.847373    2.404577
     41          1           0        2.374968    2.294665    0.754226
     42          1           0        4.592048   -0.802637    2.589809
     43          1           0        2.779830   -1.894248    1.094720
     44          8           0       -0.790921   -0.778308   -1.565083
     45          1           0       -1.200127   -0.092819   -2.135721
     46          1           0       -1.901237   -1.249791   -0.871504
     47          6           0        2.923371   -1.846403   -2.362243
     48          8           0        2.289696   -0.777008   -2.119671
     49          7           0        2.299704   -3.063533   -2.417539
     50          6           0        0.847305   -3.211030   -2.329913
     51          6           0        0.319763   -3.437478   -0.907513
     52          8           0        0.792988   -2.785978    0.082804
     53          7           0       -0.717378   -4.300914   -0.800239
     54          1           0        0.371524   -2.269531   -2.640706
     55          1           0        0.528978   -4.015941   -3.002262
     56          1           0        2.862445   -3.890535   -2.577194
     57          1           0       -1.071579   -4.729188   -1.648418
     58          6           0       -1.506177   -4.487462    0.431398
     59          1           0       -2.085739   -5.410721    0.343092
     60          1           0       -0.831713   -4.579095    1.288489
     61          1           0       -2.182931   -3.637370    0.575281
     62          6           0        4.417284   -1.830689   -2.634182
     63          1           0        4.604653   -1.288201   -3.568335
     64          1           0        4.924641   -1.285524   -1.831805
     65          1           0        4.851649   -2.832107   -2.720184
     66          6           0       -1.802729   -0.169238    4.648730
     67          1           0       -1.987506   -1.250959    4.747544
     68          1           0       -2.618546    0.315167    5.201570
     69          6           0       -1.912741    0.272678    3.171087
     70          1           0       -2.931144    0.088676    2.797146
     71          1           0       -1.740985    1.351437    3.086134
     72          8           0       -0.574571    0.253019    1.154312
     73          6           0       -0.966989   -0.394925    2.178400
     74          7           0       -0.585877   -1.679648    2.390992
     75          1           0       -0.915645   -2.184028    3.202226
     76          1           0       -0.053908   -2.175160    1.666280
     77          6           0       -0.456041    0.201778    5.307041
     78          1           0       -0.301862    1.288543    5.287004
     79          1           0       -0.431056   -0.120224    6.355267
     80          1           0        0.391277   -0.267124    4.789284
     81         29           0        0.687880   -0.112616   -0.559547
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0943050      0.0761089      0.0702711
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5076.6702318015 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33482 LenP2D=  120939.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.47D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999986   -0.002729    0.001712   -0.004268 Ang=  -0.61 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48821442     A.U. after   14 cycles
            NFock= 14  Conv=0.63D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33482 LenP2D=  120939.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000011348    0.000024573    0.000043493
      3        6           0.000023263    0.000012564   -0.000024309
      4        6          -0.000203933    0.000225124   -0.000183630
      5        8           0.000201196   -0.000200883    0.000211781
      6        8           0.000156358   -0.000128264    0.000133009
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000043295   -0.000050320    0.000016239
      9        6          -0.000007094   -0.000026723   -0.000132736
     10        6          -0.000093003    0.000042976    0.000102889
     11        7          -0.000153029   -0.000023029    0.000093145
     12        6           0.000040234    0.000081945    0.000024680
     13        7           0.000340186   -0.000198931   -0.000066332
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000032835   -0.000017203    0.000001091
     16        6          -0.000074792   -0.000000492    0.000093876
     17        6           0.000085338    0.000073539    0.000020110
     18        7          -0.000017410    0.000250419    0.000028590
     19        6           0.000012138   -0.000114879   -0.000220600
     20        7          -0.000366593   -0.000210080    0.000152462
     21        1          -0.000026593   -0.000022462    0.000013653
     22        1           0.000004115    0.000008800   -0.000014202
     23        1           0.000007927    0.000014697   -0.000032255
     24        1           0.000019867   -0.000000321    0.000012667
     25        1          -0.000014590    0.000029185   -0.000009323
     26        1           0.000010996   -0.000006766    0.000002580
     27        1          -0.000008031   -0.000024528   -0.000006304
     28        1           0.000002289   -0.000006169   -0.000036960
     29        1           0.000043176    0.000009416    0.000009516
     30        1          -0.000005705   -0.000013373   -0.000020835
     31        1           0.000057373    0.000001316    0.000022713
     32        1           0.000004629    0.000024896   -0.000060553
     33        1          -0.000003068    0.000019479   -0.000081380
     34        1           0.000004002   -0.000008413    0.000010924
     35        1           0.000008768    0.000008572   -0.000001894
     36        1          -0.000023420    0.000003930    0.000015160
     37        1          -0.000017483    0.000016826    0.000008814
     38        1          -0.000017994   -0.000003432    0.000006728
     39        1          -0.000015500   -0.000012144    0.000002937
     40        1           0.000021902   -0.000007803    0.000005753
     41        1           0.000003960   -0.000006249   -0.000028717
     42        1          -0.000038134   -0.000048366    0.000029834
     43        1           0.000040648    0.000032014    0.000089264
     44        8           0.000584800    0.000083180   -0.000220350
     45        1          -0.000379284    0.000048498   -0.000291705
     46        1          -0.000354208   -0.000055678   -0.000105225
     47        6          -0.000053023    0.000270747   -0.000347279
     48        8           0.000024853   -0.000108158   -0.000364883
     49        7          -0.000014517   -0.000120276   -0.000159910
     50        6          -0.000066274    0.000003829    0.000135807
     51        6           0.000099080   -0.000192350   -0.000307878
     52        8          -0.000144094   -0.000029438    0.000291206
     53        7           0.000099936   -0.000010024    0.000020331
     54        1           0.000028517   -0.000044253   -0.000021867
     55        1           0.000011984   -0.000008706    0.000038822
     56        1           0.000010556    0.000015184    0.000090519
     57        1          -0.000077256    0.000160645    0.000036872
     58        6          -0.000129581   -0.000076435    0.000052111
     59        1           0.000108294   -0.000041626   -0.000034257
     60        1           0.000018932    0.000068569   -0.000010867
     61        1           0.000034817    0.000018125    0.000028164
     62        6           0.000049556   -0.000007842    0.000232572
     63        1           0.000042151    0.000004211    0.000027282
     64        1          -0.000071444   -0.000019862   -0.000016101
     65        1          -0.000002660    0.000007877    0.000012721
     66        6          -0.000019226   -0.000014232   -0.000008136
     67        1           0.000007411   -0.000048514    0.000031742
     68        1          -0.000007922    0.000001139    0.000018375
     69        6           0.000196567    0.000149851   -0.000035562
     70        1           0.000083242   -0.000042557    0.000070825
     71        1           0.000024270    0.000038694   -0.000012197
     72        8           0.000350291   -0.000319690   -0.000063404
     73        6          -0.000770903    0.000062497    0.000051524
     74        7           0.000021407   -0.000132918   -0.000236626
     75        1          -0.000014471    0.000049413   -0.000099234
     76        1           0.000070295   -0.000019684    0.000091542
     77        6           0.000011563    0.000017039   -0.000005037
     78        1           0.000007611   -0.000003937   -0.000014198
     79        1           0.000004656    0.000008202    0.000005444
     80        1           0.000008167    0.000006469    0.000003016
     81       29           0.000156673    0.000572795    0.000840925
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000840925 RMS     0.000137966

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001413656 RMS     0.000096475
 Search for a local minimum.
 Step number  16 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    9   10   11   12
                                                     13   14   15   16
 DE= -3.73D-05 DEPred=-3.68D-05 R= 1.01D+00
 TightC=F SS=  1.41D+00  RLast= 1.25D-01 DXNew= 9.9605D-01 3.7415D-01
 Trust test= 1.01D+00 RLast= 1.25D-01 DXMaxT set to 5.92D-01
 ITU=  1  1  1  1  1  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00151   0.00230   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00234   0.00295   0.00428   0.00465   0.00547
     Eigenvalues ---    0.00554   0.00630   0.00710   0.00746   0.00871
     Eigenvalues ---    0.00983   0.01044   0.01130   0.01186   0.01267
     Eigenvalues ---    0.01346   0.01384   0.01446   0.01475   0.01605
     Eigenvalues ---    0.01611   0.01731   0.01776   0.01824   0.01832
     Eigenvalues ---    0.01931   0.01957   0.01991   0.02036   0.02149
     Eigenvalues ---    0.02201   0.02234   0.02285   0.02293   0.02335
     Eigenvalues ---    0.02500   0.02630   0.02745   0.02914   0.03125
     Eigenvalues ---    0.03229   0.03294   0.03467   0.03513   0.03633
     Eigenvalues ---    0.03938   0.03975   0.04119   0.04355   0.04600
     Eigenvalues ---    0.04701   0.04738   0.04998   0.05094   0.05149
     Eigenvalues ---    0.05209   0.05362   0.05383   0.05404   0.05406
     Eigenvalues ---    0.05428   0.05456   0.05473   0.05476   0.05524
     Eigenvalues ---    0.05533   0.06123   0.06617   0.06811   0.06915
     Eigenvalues ---    0.07431   0.07484   0.07588   0.07727   0.08309
     Eigenvalues ---    0.08485   0.08609   0.08865   0.09387   0.09442
     Eigenvalues ---    0.09509   0.09718   0.09902   0.10071   0.10123
     Eigenvalues ---    0.10469   0.10754   0.11255   0.11964   0.12234
     Eigenvalues ---    0.12342   0.12785   0.12890   0.12950   0.13303
     Eigenvalues ---    0.13471   0.13727   0.14589   0.14862   0.15396
     Eigenvalues ---    0.15846   0.15950   0.15982   0.15989   0.15991
     Eigenvalues ---    0.15996   0.15997   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16007   0.16016   0.16033   0.16036   0.16063
     Eigenvalues ---    0.16078   0.16197   0.16467   0.17374   0.18839
     Eigenvalues ---    0.20055   0.21227   0.21887   0.21944   0.21971
     Eigenvalues ---    0.22059   0.22265   0.22372   0.22507   0.22757
     Eigenvalues ---    0.22949   0.23171   0.23485   0.24049   0.24337
     Eigenvalues ---    0.24684   0.24791   0.24915   0.25045   0.25107
     Eigenvalues ---    0.25367   0.27224   0.27971   0.28092   0.28129
     Eigenvalues ---    0.28167   0.28213   0.28271   0.28437   0.29563
     Eigenvalues ---    0.30033   0.30697   0.31001   0.31722   0.31752
     Eigenvalues ---    0.33514   0.33583   0.33613   0.33625   0.33632
     Eigenvalues ---    0.33635   0.33638   0.33677   0.33752   0.33810
     Eigenvalues ---    0.33900   0.33906   0.33923   0.33949   0.33959
     Eigenvalues ---    0.33964   0.34009   0.34020   0.34029   0.34046
     Eigenvalues ---    0.34063   0.34103   0.34109   0.34149   0.34167
     Eigenvalues ---    0.34171   0.34185   0.34202   0.34275   0.34276
     Eigenvalues ---    0.34348   0.34416   0.35077   0.35393   0.36272
     Eigenvalues ---    0.36316   0.36381   0.36415   0.39390   0.39564
     Eigenvalues ---    0.42479   0.42621   0.43840   0.45295   0.45430
     Eigenvalues ---    0.45546   0.45607   0.45619   0.45766   0.45898
     Eigenvalues ---    0.49154   0.49347   0.49501   0.49755   0.53609
     Eigenvalues ---    0.53765   0.55008   0.55068   0.55430   0.58649
     Eigenvalues ---    0.72309   0.74605   0.75550   0.797511000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-8.79827935D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.38402   -0.09694   -0.26791   -0.23098    0.21181
 Iteration  1 RMS(Cart)=  0.03497811 RMS(Int)=  0.00008703
 Iteration  2 RMS(Cart)=  0.00030367 RMS(Int)=  0.00001571
 Iteration  3 RMS(Cart)=  0.00000024 RMS(Int)=  0.00001571
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383  -0.00002   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00003   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00002   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00001   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443  -0.00005   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902  -0.00006   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537  -0.00010   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00005   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00004   0.00000   0.00000   0.00000   4.71564
    R1        2.91580   0.00001   0.00011   0.00007   0.00017   2.91597
    R2        2.07418   0.00003  -0.00003  -0.00007  -0.00009   2.07409
    R3        2.07893  -0.00001   0.00002  -0.00003  -0.00001   2.07892
    R4        2.07374  -0.00001  -0.00004   0.00003  -0.00002   2.07372
    R5        2.91469   0.00000  -0.00047  -0.00028  -0.00074   2.91394
    R6        2.07676   0.00002  -0.00002   0.00002   0.00000   2.07677
    R7        2.07297  -0.00001  -0.00001   0.00005   0.00004   2.07302
    R8        2.87884   0.00005  -0.00008  -0.00003  -0.00010   2.87875
    R9        2.07356   0.00000   0.00021   0.00008   0.00029   2.07385
   R10        2.08077  -0.00001   0.00000   0.00005   0.00005   2.08082
   R11        2.37551   0.00004  -0.00041  -0.00017  -0.00056   2.37495
   R12        2.56992  -0.00012   0.00084   0.00010   0.00095   2.57087
   R13        4.80769   0.00018   0.01076   0.01088   0.02164   4.82933
   R14        2.05962   0.00006  -0.00490  -0.00041  -0.00530   2.05432
   R15        2.91675   0.00003  -0.00027   0.00011  -0.00018   2.91657
   R16        2.07174   0.00000   0.00002   0.00000   0.00003   2.07177
   R17        2.07054   0.00002  -0.00001   0.00004   0.00003   2.07057
   R18        2.07332  -0.00002   0.00003  -0.00006  -0.00003   2.07329
   R19        2.84499   0.00002  -0.00018   0.00007  -0.00011   2.84489
   R20        2.07986  -0.00001  -0.00001   0.00001   0.00001   2.07986
   R21        2.08044  -0.00004   0.00010  -0.00008   0.00002   2.08046
   R22        2.61890   0.00006  -0.00027   0.00003  -0.00023   2.61868
   R23        2.65807   0.00002   0.00027   0.00015   0.00041   2.65848
   R24        2.65202  -0.00013   0.00022  -0.00016   0.00006   2.65208
   R25        2.03518  -0.00005   0.00005  -0.00003   0.00002   2.03520
   R26        2.59878  -0.00002  -0.00008  -0.00002  -0.00011   2.59867
   R27        1.91272   0.00000  -0.00002  -0.00002  -0.00004   1.91267
   R28        2.52869  -0.00005   0.00003  -0.00007  -0.00004   2.52864
   R29        2.03667   0.00000  -0.00001   0.00000  -0.00001   2.03666
   R30        3.94436   0.00012   0.00304  -0.00054   0.00251   3.94687
   R31        2.91503   0.00004  -0.00007   0.00012   0.00006   2.91509
   R32        2.07303  -0.00001   0.00003  -0.00005  -0.00003   2.07300
   R33        2.07256  -0.00002   0.00003  -0.00003   0.00000   2.07256
   R34        2.07008   0.00002  -0.00004   0.00004   0.00000   2.07008
   R35        2.84543   0.00004   0.00005  -0.00006  -0.00001   2.84542
   R36        2.07977   0.00000   0.00000   0.00000   0.00000   2.07977
   R37        2.07998  -0.00002  -0.00001  -0.00004  -0.00005   2.07993
   R38        2.62013   0.00009  -0.00011  -0.00021  -0.00032   2.61981
   R39        2.65610   0.00012   0.00007   0.00039   0.00046   2.65656
   R40        2.64387  -0.00009   0.00033   0.00003   0.00036   2.64423
   R41        2.03387   0.00002  -0.00002   0.00009   0.00006   2.03393
   R42        2.59527   0.00007  -0.00032  -0.00008  -0.00040   2.59488
   R43        1.91275   0.00002   0.00002  -0.00001   0.00001   1.91276
   R44        2.52769  -0.00001   0.00006   0.00004   0.00010   2.52779
   R45        2.03663   0.00003   0.00005   0.00003   0.00008   2.03671
   R46        3.76338   0.00038  -0.00180  -0.00016  -0.00196   3.76142
   R47        1.85441   0.00003  -0.00025  -0.00006  -0.00032   1.85409
   R48        2.62947  -0.00029   0.00917   0.00268   0.01186   2.64133
   R49        3.60591   0.00028   0.00077  -0.00041   0.00037   3.60628
   R50        2.39331   0.00018  -0.00028   0.00013  -0.00014   2.39317
   R51        2.58653  -0.00010   0.00040   0.00003   0.00043   2.58696
   R52        2.86963  -0.00006   0.00019  -0.00014   0.00006   2.86969
   R53        4.40805   0.00032   0.00771   0.00447   0.01218   4.42023
   R54        2.76372  -0.00003   0.00034  -0.00014   0.00020   2.76392
   R55        1.91423  -0.00001  -0.00004   0.00004   0.00000   1.91422
   R56        2.89862  -0.00002   0.00020  -0.00019   0.00002   2.89864
   R57        2.07817   0.00006   0.00006   0.00007   0.00013   2.07830
   R58        2.07119  -0.00003  -0.00002  -0.00003  -0.00005   2.07114
   R59        2.41199   0.00014  -0.00028   0.00003  -0.00025   2.41174
   R60        2.55825   0.00012   0.00023   0.00004   0.00028   2.55853
   R61        5.19950  -0.00014  -0.00479  -0.00566  -0.01046   5.18905
   R62        1.91627   0.00001  -0.00011   0.00001  -0.00010   1.91616
   R63        2.78626   0.00004  -0.00004   0.00014   0.00010   2.78636
   R64        2.06672   0.00003  -0.00001  -0.00005  -0.00005   2.06667
   R65        2.06828  -0.00001   0.00010   0.00012   0.00021   2.06849
   R66        2.07126   0.00001  -0.00007   0.00001  -0.00007   2.07119
   R67        2.07185  -0.00003   0.00003  -0.00005  -0.00003   2.07182
   R68        2.06873   0.00003  -0.00002   0.00005   0.00002   2.06875
   R69        2.06915   0.00001  -0.00002   0.00003   0.00001   2.06916
   R70        2.08215  -0.00004   0.00006  -0.00006   0.00000   2.08215
   R71        2.07512   0.00000  -0.00001   0.00000   0.00000   2.07512
   R72        2.92195   0.00002  -0.00030  -0.00010  -0.00040   2.92155
   R73        2.91814  -0.00004   0.00011  -0.00007   0.00004   2.91818
   R74        2.07941   0.00005  -0.00002   0.00014   0.00012   2.07954
   R75        2.07047  -0.00004   0.00007  -0.00004   0.00003   2.07050
   R76        2.88180   0.00018   0.00007   0.00014   0.00021   2.88201
   R77        2.40714  -0.00019  -0.00037   0.00015  -0.00022   2.40693
   R78        4.08145  -0.00014   0.00520   0.00081   0.00601   4.08746
   R79        2.56402  -0.00015   0.00019   0.00020   0.00039   2.56441
   R80        1.90970  -0.00006   0.00002  -0.00007  -0.00005   1.90965
   R81        1.93983  -0.00011  -0.00038   0.00009  -0.00029   1.93954
   R82        2.07460   0.00000  -0.00003   0.00002  -0.00001   2.07459
   R83        2.07275   0.00001   0.00000   0.00002   0.00002   2.07277
   R84        2.07516   0.00000   0.00002  -0.00001   0.00001   2.07517
    A1        1.93159   0.00005  -0.00040  -0.00012  -0.00053   1.93106
    A2        1.93972  -0.00002   0.00001   0.00000   0.00002   1.93974
    A3        1.93704  -0.00005   0.00031   0.00002   0.00033   1.93737
    A4        1.89488  -0.00001   0.00017  -0.00010   0.00006   1.89494
    A5        1.88073   0.00000   0.00008   0.00011   0.00019   1.88092
    A6        1.87780   0.00003  -0.00016   0.00010  -0.00005   1.87774
    A7        1.97294   0.00012  -0.00069   0.00024  -0.00044   1.97250
    A8        1.91233  -0.00005   0.00035  -0.00011   0.00023   1.91257
    A9        1.90869  -0.00001  -0.00036   0.00005  -0.00030   1.90838
   A10        1.89619  -0.00002   0.00037  -0.00019   0.00018   1.89637
   A11        1.89878  -0.00007   0.00051   0.00002   0.00053   1.89931
   A12        1.87219   0.00002  -0.00016  -0.00003  -0.00019   1.87200
   A13        1.98134   0.00009   0.00050   0.00072   0.00126   1.98260
   A14        1.94503  -0.00002  -0.00027  -0.00004  -0.00032   1.94471
   A15        1.91834  -0.00004   0.00142   0.00034   0.00175   1.92009
   A16        1.89294  -0.00002  -0.00063  -0.00040  -0.00104   1.89190
   A17        1.86258  -0.00003  -0.00012  -0.00026  -0.00040   1.86218
   A18        1.85778   0.00002  -0.00101  -0.00045  -0.00146   1.85632
   A19        2.16377  -0.00003   0.00120   0.00052   0.00176   2.16553
   A20        1.98762  -0.00006  -0.00116  -0.00085  -0.00202   1.98560
   A21        2.13153   0.00009  -0.00007   0.00029   0.00018   2.13170
   A22        1.74887  -0.00011  -0.00164  -0.00191  -0.00366   1.74522
   A23        1.93302   0.00002   0.00056   0.00088   0.00141   1.93443
   A24        1.93986  -0.00004   0.00020  -0.00015   0.00005   1.93991
   A25        1.92214   0.00006  -0.00006   0.00027   0.00022   1.92236
   A26        1.93983  -0.00001  -0.00010   0.00001  -0.00008   1.93975
   A27        1.88880  -0.00002   0.00006  -0.00020  -0.00015   1.88865
   A28        1.88896   0.00003  -0.00029   0.00005  -0.00024   1.88872
   A29        1.88244  -0.00002   0.00018   0.00001   0.00019   1.88263
   A30        1.96663  -0.00013   0.00011  -0.00030  -0.00018   1.96645
   A31        1.90418  -0.00001   0.00023  -0.00016   0.00007   1.90425
   A32        1.90848   0.00007  -0.00001   0.00024   0.00023   1.90871
   A33        1.90726   0.00007   0.00000   0.00009   0.00008   1.90734
   A34        1.91583   0.00004  -0.00045   0.00018  -0.00027   1.91556
   A35        1.85827  -0.00002   0.00013  -0.00003   0.00009   1.85836
   A36        2.30778  -0.00013   0.00093  -0.00020   0.00075   2.30853
   A37        2.14537   0.00015  -0.00103   0.00022  -0.00083   2.14453
   A38        1.82983  -0.00002   0.00011  -0.00001   0.00010   1.82993
   A39        1.91198   0.00000  -0.00006  -0.00008  -0.00014   1.91184
   A40        2.25812   0.00000   0.00010   0.00008   0.00018   2.25830
   A41        2.11261   0.00000  -0.00008  -0.00004  -0.00012   2.11249
   A42        1.90047  -0.00004  -0.00009  -0.00002  -0.00011   1.90036
   A43        2.18871   0.00001  -0.00009  -0.00008  -0.00017   2.18854
   A44        2.19383   0.00003   0.00018   0.00008   0.00027   2.19410
   A45        1.91129   0.00003   0.00003  -0.00009  -0.00004   1.91124
   A46        2.18383  -0.00001  -0.00010   0.00011   0.00001   2.18384
   A47        2.18765  -0.00002   0.00004   0.00001   0.00005   2.18769
   A48        1.87119   0.00002   0.00001   0.00018   0.00019   1.87137
   A49        2.13862   0.00013   0.00062   0.00061   0.00127   2.13990
   A50        2.25219  -0.00016  -0.00045  -0.00065  -0.00114   2.25105
   A51        1.94162   0.00000   0.00004  -0.00002   0.00002   1.94164
   A52        1.94118  -0.00002   0.00006  -0.00006  -0.00001   1.94117
   A53        1.92319  -0.00001   0.00013  -0.00008   0.00005   1.92324
   A54        1.89022   0.00002  -0.00015   0.00011  -0.00004   1.89018
   A55        1.88186   0.00000   0.00000   0.00000   0.00000   1.88187
   A56        1.88371   0.00001  -0.00009   0.00006  -0.00003   1.88368
   A57        1.97359  -0.00005  -0.00006  -0.00022  -0.00028   1.97331
   A58        1.90438   0.00000   0.00001   0.00010   0.00011   1.90450
   A59        1.90482   0.00002   0.00019   0.00001   0.00019   1.90501
   A60        1.90909   0.00003  -0.00017   0.00011  -0.00006   1.90904
   A61        1.91141   0.00002  -0.00004  -0.00009  -0.00012   1.91129
   A62        1.85690  -0.00001   0.00008   0.00010   0.00018   1.85708
   A63        2.31671  -0.00013   0.00073  -0.00044   0.00029   2.31700
   A64        2.13753   0.00014  -0.00060   0.00035  -0.00025   2.13728
   A65        1.82894  -0.00002  -0.00013   0.00009  -0.00004   1.82890
   A66        1.91036   0.00004   0.00032  -0.00026   0.00006   1.91042
   A67        2.25487   0.00000   0.00012   0.00016   0.00028   2.25515
   A68        2.11790  -0.00003  -0.00045   0.00010  -0.00035   2.11756
   A69        1.90200  -0.00008  -0.00007   0.00007   0.00000   1.90199
   A70        2.18987  -0.00002  -0.00002  -0.00018  -0.00019   2.18967
   A71        2.19121   0.00010   0.00007   0.00010   0.00017   2.19138
   A72        1.90821   0.00006   0.00046  -0.00032   0.00014   1.90835
   A73        2.19310  -0.00006   0.00035  -0.00008   0.00028   2.19338
   A74        2.18180   0.00000  -0.00081   0.00038  -0.00043   2.18136
   A75        1.87526   0.00000  -0.00057   0.00042  -0.00015   1.87511
   A76        2.21004   0.00008  -0.00127  -0.00169  -0.00297   2.20706
   A77        2.19675  -0.00009   0.00188   0.00125   0.00314   2.19989
   A78        1.76583   0.00016  -0.00219  -0.00044  -0.00270   1.76314
   A79        1.96698  -0.00008   0.00290  -0.00040   0.00258   1.96957
   A80        2.06456  -0.00013  -0.00128  -0.00192  -0.00316   2.06140
   A81        1.94210  -0.00014  -0.00127  -0.00192  -0.00335   1.93875
   A82        2.13012  -0.00002  -0.00030   0.00016  -0.00013   2.12998
   A83        2.11506  -0.00004   0.00056  -0.00001   0.00055   2.11561
   A84        2.03782   0.00006  -0.00027  -0.00008  -0.00036   2.03746
   A85        2.36340  -0.00016  -0.00174  -0.00143  -0.00317   2.36023
   A86        2.14096   0.00000  -0.00005   0.00009   0.00003   2.14099
   A87        2.07057   0.00001  -0.00009   0.00008  -0.00001   2.07056
   A88        2.07009  -0.00001  -0.00009  -0.00011  -0.00019   2.06990
   A89        1.99545   0.00002   0.00038   0.00022   0.00060   1.99605
   A90        1.90326  -0.00001   0.00020   0.00000   0.00020   1.90346
   A91        1.90259   0.00003  -0.00005  -0.00015  -0.00020   1.90240
   A92        1.81282   0.00004  -0.00067  -0.00010  -0.00077   1.81205
   A93        1.93965  -0.00007  -0.00016  -0.00011  -0.00027   1.93938
   A94        1.90679   0.00000   0.00030   0.00015   0.00045   1.90724
   A95        2.11370   0.00012   0.00055   0.00022   0.00077   2.11447
   A96        2.01654   0.00004  -0.00026   0.00025  -0.00001   2.01653
   A97        2.15091  -0.00016  -0.00037  -0.00033  -0.00071   2.15020
   A98        1.87616  -0.00018   0.00035   0.00063   0.00098   1.87715
   A99        2.06087   0.00003   0.00017   0.00032   0.00049   2.06136
   A100       2.16126  -0.00001  -0.00068  -0.00033  -0.00101   2.16026
   A101       2.04698  -0.00002   0.00050   0.00033   0.00083   2.04782
   A102       1.89955   0.00000   0.00001  -0.00040  -0.00039   1.89916
   A103       1.91247   0.00003   0.00036   0.00074   0.00109   1.91356
   A104       1.91968   0.00005   0.00014   0.00017   0.00030   1.91998
   A105       1.89559   0.00000   0.00007   0.00004   0.00011   1.89570
   A106       1.91574  -0.00008  -0.00067  -0.00074  -0.00141   1.91433
   A107       1.92051   0.00000   0.00009   0.00019   0.00029   1.92079
   A108       1.90268  -0.00007   0.00022  -0.00043  -0.00021   1.90248
   A109       1.90693   0.00011  -0.00004   0.00041   0.00038   1.90730
   A110       1.97672  -0.00001  -0.00013   0.00001  -0.00012   1.97660
   A111       1.87432  -0.00002  -0.00001  -0.00004  -0.00005   1.87427
   A112       1.89422   0.00003   0.00006   0.00005   0.00011   1.89434
   A113       1.90622  -0.00003  -0.00010  -0.00001  -0.00011   1.90611
   A114       1.83728  -0.00001  -0.00006  -0.00006  -0.00012   1.83716
   A115       1.93302   0.00003   0.00016   0.00020   0.00036   1.93338
   A116       1.92186  -0.00002  -0.00012  -0.00008  -0.00020   1.92166
   A117       1.87778   0.00000   0.00026  -0.00004   0.00022   1.87800
   A118       1.90423   0.00000  -0.00010   0.00005  -0.00006   1.90417
   A119       1.98316   0.00000  -0.00013  -0.00007  -0.00020   1.98297
   A120       1.92071  -0.00007   0.00018   0.00013   0.00031   1.92102
   A121       1.92233  -0.00001   0.00010  -0.00023  -0.00013   1.92220
   A122       2.04074   0.00005   0.00074   0.00003   0.00076   2.04150
   A123       1.85811  -0.00001  -0.00027  -0.00024  -0.00051   1.85760
   A124       1.85413   0.00008  -0.00053   0.00062   0.00008   1.85421
   A125       1.85807  -0.00005  -0.00033  -0.00032  -0.00066   1.85741
   A126       2.39193  -0.00141  -0.00168  -0.00206  -0.00374   2.38819
   A127       2.08485   0.00030   0.00057  -0.00060  -0.00003   2.08482
   A128       2.07913   0.00010   0.00043  -0.00028   0.00015   2.07927
   A129       2.11891  -0.00040  -0.00098   0.00076  -0.00023   2.11868
   A130       2.10215   0.00007   0.00042  -0.00008   0.00034   2.10249
   A131       2.08519  -0.00001  -0.00044   0.00064   0.00020   2.08539
   A132       2.08854  -0.00007   0.00013  -0.00077  -0.00064   2.08790
   A133       1.93108  -0.00002  -0.00001  -0.00006  -0.00007   1.93100
   A134       1.93557   0.00000   0.00006   0.00002   0.00007   1.93565
   A135       1.94906  -0.00001   0.00005  -0.00007  -0.00001   1.94905
   A136       1.88058   0.00001  -0.00007   0.00010   0.00003   1.88061
   A137       1.88150   0.00001   0.00001  -0.00001   0.00000   1.88149
   A138       1.88353   0.00000  -0.00004   0.00003  -0.00001   1.88352
   A139       1.74918   0.00006   0.00148   0.00082   0.00228   1.75146
   A140       1.62880  -0.00020  -0.00221  -0.00066  -0.00284   1.62596
   A141       1.58826  -0.00003  -0.00161  -0.00145  -0.00309   1.58518
   A142       1.71584   0.00002   0.00060  -0.00087  -0.00027   1.71557
   A143       2.90447   0.00014   0.00064  -0.00022   0.00040   2.90488
   A144       1.46895   0.00017   0.00089   0.00115   0.00205   1.47100
   A145       1.52160  -0.00001   0.00057  -0.00099  -0.00041   1.52119
   A146       1.53123  -0.00005   0.00172   0.00073   0.00243   1.53366
   A147       1.65125  -0.00016  -0.00172  -0.00148  -0.00321   1.64804
   A148       1.38337   0.00015  -0.00002   0.00074   0.00071   1.38408
   A149       1.59502   0.00006  -0.00051   0.00012  -0.00040   1.59463
   A150       1.42343   0.00010   0.00093   0.00049   0.00142   1.42485
   A151       1.57236  -0.00010   0.00002   0.00157   0.00159   1.57395
   A152       3.01990  -0.00003   0.00172   0.00114   0.00280   3.02270
   A153       3.27077   0.00005   0.00206  -0.00017   0.00187   3.27264
   A154       3.30410  -0.00001  -0.00102  -0.00232  -0.00335   3.30075
   A155       3.18539   0.00006   0.00094   0.00317   0.00414   3.18953
   A156       3.28541  -0.00009   0.00079   0.00081   0.00162   3.28703
   A157       3.25622  -0.00013  -0.00269  -0.00162  -0.00430   3.25193
    D1        1.06629  -0.00001  -0.00065  -0.00107  -0.00171   1.06458
    D2       -3.09939   0.00001  -0.00039  -0.00122  -0.00161  -3.10100
    D3       -1.05192   0.00000  -0.00058  -0.00129  -0.00187  -1.05380
    D4       -1.04060  -0.00002  -0.00059  -0.00086  -0.00144  -1.04204
    D5        1.07690   0.00000  -0.00033  -0.00101  -0.00134   1.07557
    D6        3.12437  -0.00001  -0.00052  -0.00108  -0.00160   3.12277
    D7       -3.12958  -0.00001  -0.00061  -0.00099  -0.00161  -3.13118
    D8       -1.01207   0.00001  -0.00035  -0.00115  -0.00151  -1.01358
    D9        1.03539   0.00000  -0.00054  -0.00122  -0.00177   1.03362
   D10       -1.20106  -0.00002   0.00009  -0.00078  -0.00071  -1.20177
   D11        0.94245   0.00001  -0.00058  -0.00080  -0.00139   0.94107
   D12        2.99769   0.00000  -0.00109  -0.00117  -0.00227   2.99542
   D13        2.95553  -0.00002  -0.00017  -0.00067  -0.00084   2.95469
   D14       -1.18414   0.00001  -0.00083  -0.00069  -0.00152  -1.18567
   D15        0.87109  -0.00001  -0.00135  -0.00106  -0.00241   0.86868
   D16        0.92274   0.00000  -0.00046  -0.00054  -0.00101   0.92173
   D17        3.06625   0.00003  -0.00113  -0.00057  -0.00169   3.06457
   D18       -1.16170   0.00002  -0.00164  -0.00093  -0.00257  -1.16427
   D19       -0.45478   0.00005   0.01104   0.00894   0.01997  -0.43481
   D20        2.71128   0.00002   0.01286   0.01072   0.02358   2.73487
   D21       -2.62673   0.00002   0.01151   0.00878   0.02028  -2.60645
   D22        0.53934  -0.00001   0.01333   0.01057   0.02390   0.56323
   D23        1.66121   0.00002   0.01304   0.00963   0.02266   1.68387
   D24       -1.45591   0.00000   0.01486   0.01141   0.02628  -1.42964
   D25       -3.01101   0.00009   0.00960   0.00872   0.01833  -2.99268
   D26        0.10416   0.00012   0.00762   0.00678   0.01440   0.11855
   D27        3.10935  -0.00007  -0.00512  -0.00448  -0.00965   3.09970
   D28       -0.00828  -0.00009  -0.00335  -0.00274  -0.00614  -0.01442
   D29       -0.26093  -0.00006  -0.01596  -0.01137  -0.02737  -0.28829
   D30       -0.17430   0.00003  -0.00926  -0.00536  -0.01469  -0.18899
   D31        1.96023  -0.00002  -0.00762  -0.00670  -0.01433   1.94590
   D32       -1.02780   0.00000   0.00031  -0.00004   0.00027  -1.02753
   D33        1.09382  -0.00001   0.00054  -0.00024   0.00030   1.09412
   D34        3.11978  -0.00001   0.00082  -0.00024   0.00058   3.12036
   D35       -3.12085   0.00002   0.00014   0.00013   0.00028  -3.12057
   D36       -0.99923   0.00000   0.00037  -0.00007   0.00031  -0.99892
   D37        1.02673   0.00001   0.00065  -0.00007   0.00059   1.02732
   D38        1.07726   0.00000   0.00002  -0.00006  -0.00005   1.07720
   D39       -3.08431  -0.00001   0.00025  -0.00027  -0.00002  -3.08433
   D40       -1.05835   0.00000   0.00052  -0.00027   0.00026  -1.05809
   D41       -0.06821  -0.00001   0.00471   0.00465   0.00937  -0.05884
   D42        3.04776  -0.00001   0.00542   0.00498   0.01042   3.05817
   D43       -2.18808   0.00005   0.00435   0.00500   0.00935  -2.17873
   D44        0.92789   0.00005   0.00506   0.00533   0.01040   0.93828
   D45        2.06326   0.00002   0.00445   0.00489   0.00934   2.07260
   D46       -1.10396   0.00002   0.00517   0.00521   0.01039  -1.09358
   D47        3.11744  -0.00005   0.00088  -0.00056   0.00033   3.11776
   D48        0.00920   0.00002   0.00228   0.00081   0.00308   0.01228
   D49       -0.00190  -0.00005   0.00027  -0.00085  -0.00057  -0.00247
   D50       -3.11014   0.00002   0.00167   0.00052   0.00219  -3.10795
   D51       -3.11682   0.00007  -0.00087   0.00149   0.00061  -3.11620
   D52        0.00534   0.00002  -0.00054   0.00051  -0.00003   0.00532
   D53        0.00514   0.00006  -0.00031   0.00174   0.00143   0.00657
   D54        3.12730   0.00001   0.00003   0.00076   0.00079   3.12809
   D55       -0.00208   0.00002  -0.00014  -0.00036  -0.00051  -0.00258
   D56       -2.94206   0.00005  -0.00089  -0.00096  -0.00185  -2.94391
   D57        3.10943  -0.00005  -0.00140  -0.00159  -0.00299   3.10644
   D58        0.16945  -0.00002  -0.00215  -0.00219  -0.00433   0.16512
   D59       -0.00670  -0.00005   0.00023  -0.00205  -0.00182  -0.00852
   D60        3.10504  -0.00003  -0.00062  -0.00058  -0.00120   3.10384
   D61       -3.12879   0.00000  -0.00010  -0.00107  -0.00117  -3.12996
   D62       -0.01705   0.00002  -0.00095   0.00040  -0.00055  -0.01760
   D63        0.00536   0.00002  -0.00005   0.00147   0.00142   0.00678
   D64        2.92784   0.00004   0.00093   0.00233   0.00327   2.93111
   D65       -3.10630   0.00000   0.00080   0.00000   0.00080  -3.10549
   D66       -0.18382   0.00001   0.00179   0.00085   0.00265  -0.18117
   D67       -2.03509   0.00001  -0.00298  -0.00505  -0.00801  -2.04309
   D68        1.12523   0.00001  -0.00170  -0.00437  -0.00607   1.11915
   D69        2.77765  -0.00016  -0.00359  -0.00596  -0.00953   2.76811
   D70       -0.47858  -0.00002  -0.00090  -0.00434  -0.00524  -0.48381
   D71        1.35535   0.00001  -0.00400  -0.00594  -0.00993   1.34542
   D72       -1.76752   0.00000  -0.00272  -0.00526  -0.00799  -1.77552
   D73       -0.11511  -0.00016  -0.00461  -0.00685  -0.01145  -0.12656
   D74        2.91185  -0.00003  -0.00192  -0.00523  -0.00715   2.90470
   D75       -1.05644  -0.00001  -0.00021   0.00038   0.00018  -1.05626
   D76        3.09800  -0.00001   0.00004   0.00031   0.00036   3.09835
   D77        1.07559  -0.00001  -0.00016   0.00013  -0.00003   1.07556
   D78        1.05234   0.00001  -0.00033   0.00046   0.00014   1.05248
   D79       -1.07641   0.00000  -0.00008   0.00039   0.00032  -1.07610
   D80       -3.09881   0.00000  -0.00028   0.00021  -0.00007  -3.09888
   D81        3.14056   0.00000  -0.00032   0.00045   0.00013   3.14068
   D82        1.01180   0.00000  -0.00007   0.00037   0.00031   1.01211
   D83       -1.01060   0.00000  -0.00027   0.00019  -0.00008  -1.01068
   D84        0.04664   0.00001  -0.00052   0.00096   0.00043   0.04707
   D85       -3.09287   0.00002  -0.00039   0.00051   0.00011  -3.09275
   D86        2.17275   0.00000  -0.00067   0.00102   0.00035   2.17310
   D87       -0.96676   0.00000  -0.00054   0.00057   0.00003  -0.96673
   D88       -2.08170   0.00001  -0.00070   0.00116   0.00046  -2.08124
   D89        1.06198   0.00002  -0.00057   0.00072   0.00014   1.06212
   D90       -3.13966   0.00001   0.00078  -0.00010   0.00068  -3.13898
   D91       -0.00943   0.00001  -0.00042   0.00004  -0.00038  -0.00981
   D92        0.00012   0.00001   0.00066   0.00029   0.00095   0.00107
   D93        3.13034   0.00000  -0.00053   0.00043  -0.00010   3.13024
   D94        3.13812  -0.00001  -0.00099   0.00002  -0.00096   3.13716
   D95        0.01167   0.00001   0.00025   0.00052   0.00078   0.01245
   D96       -0.00189   0.00000  -0.00089  -0.00031  -0.00120  -0.00309
   D97       -3.12834   0.00001   0.00035   0.00019   0.00054  -3.12780
   D98        0.00173  -0.00001  -0.00020  -0.00017  -0.00036   0.00136
   D99        3.09431  -0.00002   0.00050  -0.00053  -0.00003   3.09428
   D100      -3.12955   0.00000   0.00088  -0.00029   0.00059  -3.12896
   D101      -0.03697  -0.00002   0.00158  -0.00066   0.00092  -0.03605
   D102       0.00306   0.00000   0.00081   0.00022   0.00103   0.00409
   D103      -3.12621   0.00005   0.00065   0.00178   0.00243  -3.12378
   D104       3.12950  -0.00001  -0.00043  -0.00028  -0.00071   3.12878
   D105       0.00022   0.00003  -0.00059   0.00128   0.00069   0.00091
   D106      -0.00292   0.00000  -0.00038  -0.00004  -0.00041  -0.00333
   D107      -3.09598   0.00001  -0.00096   0.00043  -0.00053  -3.09651
   D108       3.12645  -0.00004  -0.00021  -0.00159  -0.00180   3.12466
   D109       0.03339  -0.00003  -0.00079  -0.00112  -0.00191   0.03148
   D110       0.33092   0.00001   0.00536   0.00446   0.00983   0.34076
   D111      -2.89032  -0.00001  -0.00019   0.00163   0.00143  -2.88889
   D112       1.90113   0.00001   0.00371   0.00310   0.00682   1.90795
   D113      -2.95449   0.00010   0.00457   0.00365   0.00821  -2.94627
   D114      -1.38018   0.00000   0.00449   0.00523   0.00970  -1.37047
   D115      -2.86837  -0.00001   0.00609   0.00399   0.01010  -2.85828
   D116       0.19357  -0.00003   0.00055   0.00115   0.00169   0.19526
   D117      -1.29816  -0.00001   0.00444   0.00263   0.00708  -1.29108
   D118       0.12940   0.00008   0.00530   0.00318   0.00847   0.13788
   D119       1.70371  -0.00002   0.00522   0.00476   0.00997   1.71368
   D120       0.17139  -0.00001   0.01026   0.00556   0.01572   0.18711
   D121      -2.05081   0.00008   0.01163   0.00843   0.01995  -2.03086
   D122      -0.04892   0.00005   0.00217   0.00192   0.00406  -0.04486
   D123      -3.11200   0.00007   0.00761   0.00470   0.01230  -3.09970
   D124      -1.64195   0.00010   0.00407   0.00353   0.00758  -1.63437
   D125      -3.04676  -0.00004   0.00278   0.00263   0.00539  -3.04137
   D126       1.66863   0.00007   0.00267   0.00103   0.00368   1.67231
   D127      -2.10190   0.00000   0.00370   0.00430   0.00799  -2.09391
   D128       1.11820   0.00002   0.00914   0.00708   0.01623   1.13443
   D129       2.58825   0.00006   0.00560   0.00590   0.01151   2.59976
   D130       1.18344  -0.00009   0.00431   0.00501   0.00932   1.19276
   D131      -0.38435   0.00002   0.00420   0.00341   0.00760  -0.37675
   D132       0.80948   0.00001  -0.00039  -0.00014  -0.00053   0.80895
   D133      -2.35375   0.00011  -0.00086   0.00429   0.00343  -2.35032
   D134       0.10490  -0.00005   0.00177   0.00095   0.00272   0.10763
   D135      -3.09768   0.00001  -0.00272   0.00223  -0.00049  -3.09818
   D136      -3.01596  -0.00015   0.00221  -0.00329  -0.00109  -3.01704
   D137       0.06464  -0.00008  -0.00229  -0.00201  -0.00430   0.06034
   D138      -1.13993  -0.00006  -0.00121  -0.00402  -0.00523  -1.14516
   D139       0.90356  -0.00007  -0.00112  -0.00408  -0.00520   0.89836
   D140       3.03259  -0.00004  -0.00137  -0.00379  -0.00515   3.02744
   D141       1.98112   0.00003  -0.00165   0.00019  -0.00146   1.97965
   D142      -2.25857   0.00002  -0.00156   0.00013  -0.00143  -2.26001
   D143      -0.12954   0.00006  -0.00181   0.00042  -0.00139  -0.13093
   D144      -3.10820   0.00007   0.00058  -0.00098  -0.00043  -3.10863
   D145       1.42666   0.00001  -0.00109  -0.00195  -0.00303   1.42362
   D146      -1.47779  -0.00013  -0.00183  -0.00179  -0.00360  -1.48139
   D147      -0.10933   0.00005  -0.00145  -0.00073  -0.00218  -0.11151
   D148      -1.60749  -0.00004  -0.00143   0.00009  -0.00134  -1.60884
   D149       0.41266   0.00001  -0.00190   0.00009  -0.00181   0.41085
   D150       2.49314   0.00002  -0.00146   0.00019  -0.00127   2.49187
   D151       1.59508  -0.00011   0.00306  -0.00119   0.00187   1.59694
   D152      -2.66795  -0.00006   0.00259  -0.00119   0.00140  -2.66655
   D153      -0.58747  -0.00005   0.00304  -0.00109   0.00194  -0.58553
   D154       0.72096  -0.00002  -0.00048  -0.00119  -0.00167   0.71929
   D155      -2.48712   0.00000  -0.00170   0.00088  -0.00082  -2.48795
   D156      -1.35113  -0.00004  -0.00049  -0.00124  -0.00173  -1.35286
   D157       1.72397  -0.00001  -0.00171   0.00083  -0.00088   1.72309
   D158       2.88380  -0.00003  -0.00039  -0.00131  -0.00170   2.88210
   D159      -0.32428   0.00000  -0.00161   0.00076  -0.00085  -0.32513
   D160       0.90856   0.00004   0.00098   0.00162   0.00260   0.91116
   D161      -2.16130   0.00001   0.00229  -0.00063   0.00165  -2.15965
   D162      -0.00357   0.00004   0.00246   0.00155   0.00401   0.00044
   D163      -2.96054   0.00002   0.00246  -0.00060   0.00186  -2.95868
   D164       3.06996   0.00007   0.00125   0.00369   0.00494   3.07490
   D165       0.11299   0.00006   0.00125   0.00155   0.00279   0.11578
   D166      -2.64792  -0.00011   0.00045  -0.00100  -0.00055  -2.64848
   D167       0.50900  -0.00014  -0.00074  -0.00147  -0.00220   0.50680
   D168      -1.17287   0.00007   0.00123   0.00029   0.00153  -1.17134
   D169       2.10416  -0.00006  -0.00126  -0.00164  -0.00290   2.10125
   D170      -2.87421  -0.00007  -0.00930  -0.00969  -0.01899  -2.89321
   D171      -0.80371  -0.00006  -0.00901  -0.00945  -0.01846  -0.82217
   D172       1.30963   0.00000  -0.00858  -0.00863  -0.01721   1.29242
   D173       0.45065  -0.00009  -0.00928  -0.01181  -0.02109   0.42955
   D174       2.52115  -0.00008  -0.00898  -0.01157  -0.02056   2.50059
   D175      -1.64869  -0.00003  -0.00855  -0.01076  -0.01931  -1.66800
   D176       1.08472   0.00004   0.00115  -0.00249  -0.00134   1.08338
   D177       3.12806  -0.00001   0.00099  -0.00284  -0.00185   3.12620
   D178      -1.03189  -0.00005   0.00117  -0.00344  -0.00227  -1.03416
   D179      -0.91462   0.00004   0.00099  -0.00250  -0.00151  -0.91613
   D180       1.12871  -0.00002   0.00083  -0.00285  -0.00202   1.12669
   D181      -3.03123  -0.00006   0.00101  -0.00345  -0.00244  -3.03368
   D182      -3.02459   0.00004   0.00102  -0.00249  -0.00147  -3.02607
   D183      -0.98126  -0.00002   0.00086  -0.00284  -0.00198  -0.98324
   D184       1.14198  -0.00005   0.00104  -0.00344  -0.00240   1.13958
   D185      -3.06014   0.00001   0.00140  -0.00076   0.00064  -3.05950
   D186      -0.97430   0.00001   0.00134  -0.00067   0.00067  -0.97363
   D187       1.12719   0.00001   0.00136  -0.00066   0.00070   1.12789
   D188      -1.05188  -0.00001   0.00121  -0.00086   0.00035  -1.05153
   D189       1.03395  -0.00001   0.00114  -0.00076   0.00038   1.03434
   D190       3.13544  -0.00001   0.00117  -0.00075   0.00041   3.13586
   D191       1.04318  -0.00001   0.00138  -0.00092   0.00047   1.04364
   D192       3.12901  -0.00001   0.00132  -0.00082   0.00050   3.12951
   D193      -1.05268  -0.00001   0.00135  -0.00081   0.00053  -1.05215
   D194      -2.60967  -0.00005  -0.00231  -0.00010  -0.00241  -2.61208
   D195       0.55795   0.00009  -0.00325   0.00510   0.00184   0.55979
   D196       1.52234  -0.00005  -0.00263  -0.00078  -0.00341   1.51893
   D197      -1.59322   0.00009  -0.00357   0.00441   0.00084  -1.59238
   D198      -0.45319  -0.00006  -0.00194  -0.00064  -0.00258  -0.45577
   D199       2.71443   0.00008  -0.00288   0.00455   0.00167   2.71610
   D200      -3.12721   0.00012  -0.00254   0.00218  -0.00037  -3.12758
   D201      -0.01226  -0.00002  -0.00155  -0.00316  -0.00471  -0.01697
   D202      -3.09449  -0.00005   0.00058   0.00398   0.00457  -3.08992
   D203      -1.34914   0.00000   0.00231   0.00492   0.00722  -1.34191
   D204       1.55571   0.00014   0.00287   0.00465   0.00751   1.56323
   D205       0.17236   0.00000   0.00289   0.00387   0.00676   0.17912
   D206      -0.01249  -0.00002  -0.00063  -0.00159  -0.00223  -0.01472
   D207       2.99915  -0.00007   0.00033  -0.00349  -0.00317   2.99598
   D208      -3.12753   0.00011  -0.00163   0.00373   0.00211  -3.12543
   D209      -0.11589   0.00006  -0.00066   0.00183   0.00117  -0.11473
         Item               Value     Threshold  Converged?
 Maximum Force            0.001414     0.000450     NO 
 RMS     Force            0.000097     0.000300     YES
 Maximum Displacement     0.116006     0.001800     NO 
 RMS     Displacement     0.034880     0.001200     NO 
 Predicted change in Energy=-2.198072D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.715091    1.124042    1.093244
      2          6           0       -6.147910    0.149509   -0.022105
      3          6           0       -5.190066   -1.048383   -0.181249
      4          6           0       -3.822834   -0.666594   -0.734022
      5          8           0       -3.607971    0.350038   -1.440958
      6          8           0       -2.838492   -1.552364   -0.422089
      7          6           0       -2.682777    4.794335   -1.563281
      8          6           0       -1.381893    4.858919   -2.391272
      9          6           0       -0.466781    3.693349   -2.125957
     10          6           0       -0.548711    2.625269   -1.246879
     11          7           0        0.730427    3.485677   -2.834952
     12          6           0        1.318841    2.327056   -2.385042
     13          7           0        0.565592    1.789528   -1.418507
     14          6           0        4.371071    3.544956    2.569290
     15          6           0        4.730309    2.054537    2.740208
     16          6           0        3.823286    1.136468    1.964526
     17          6           0        2.767645    1.369218    1.096537
     18          7           0        3.936979   -0.263459    2.023972
     19          6           0        2.975621   -0.824076    1.219584
     20          7           0        2.256952    0.147079    0.645412
     21          1           0       -4.726703    1.548134    0.874432
     22          1           0       -5.670557    0.616520    2.068277
     23          1           0       -6.423949    1.956705    1.184931
     24          1           0       -7.155670   -0.232411    0.193091
     25          1           0       -6.201164    0.689207   -0.975669
     26          1           0       -5.044191   -1.574236    0.770883
     27          1           0       -5.619299   -1.783962   -0.879212
     28          1           0       -3.241062    3.874818   -1.774835
     29          1           0       -3.325803    5.648332   -1.803622
     30          1           0       -2.469133    4.826049   -0.487612
     31          1           0       -1.637020    4.884418   -3.461606
     32          1           0       -0.856699    5.801547   -2.172921
     33          1           0       -1.322412    2.380712   -0.538732
     34          1           0        1.088101    4.083397   -3.569275
     35          1           0        2.230889    1.903639   -2.772910
     36          1           0        4.446005    3.854090    1.519435
     37          1           0        3.351153    3.749842    2.916644
     38          1           0        5.057482    4.168627    3.152267
     39          1           0        4.687136    1.793540    3.808506
     40          1           0        5.772309    1.895668    2.423306
     41          1           0        2.341385    2.305185    0.779183
     42          1           0        4.608854   -0.774843    2.582182
     43          1           0        2.811319   -1.879934    1.078938
     44          8           0       -0.779546   -0.781730   -1.569522
     45          1           0       -1.191851   -0.099654   -2.141726
     46          1           0       -1.894972   -1.256854   -0.874011
     47          6           0        2.943039   -1.815352   -2.374356
     48          8           0        2.300800   -0.751883   -2.128664
     49          7           0        2.329416   -3.037799   -2.430382
     50          6           0        0.878165   -3.197450   -2.343274
     51          6           0        0.351410   -3.430811   -0.921690
     52          8           0        0.819137   -2.779116    0.070940
     53          7           0       -0.679474   -4.302238   -0.816916
     54          1           0        0.394461   -2.259238   -2.652011
     55          1           0        0.566829   -4.003836   -3.017089
     56          1           0        2.898706   -3.859716   -2.593038
     57          1           0       -1.027933   -4.734255   -1.665511
     58          6           0       -1.468308   -4.494603    0.413867
     59          1           0       -2.055719   -5.411943    0.316538
     60          1           0       -0.794452   -4.600371    1.269952
     61          1           0       -2.138945   -3.641267    0.566649
     62          6           0        4.437144   -1.787849   -2.644463
     63          1           0        4.621023   -1.245276   -3.579242
     64          1           0        4.939390   -1.237390   -1.842468
     65          1           0        4.879660   -2.785872   -2.728410
     66          6           0       -1.806245   -0.211188    4.649045
     67          1           0       -1.978908   -1.295235    4.744203
     68          1           0       -2.627971    0.262086    5.202772
     69          6           0       -1.919355    0.234622    3.173027
     70          1           0       -2.934731    0.039354    2.796385
     71          1           0       -1.761488    1.315854    3.092465
     72          8           0       -0.580398    0.240569    1.156708
     73          6           0       -0.963241   -0.415968    2.178803
     74          7           0       -0.566571   -1.697202    2.385237
     75          1           0       -0.890022   -2.209701    3.193889
     76          1           0       -0.029451   -2.183115    1.658045
     77          6           0       -0.464461    0.172593    5.310092
     78          1           0       -0.322714    1.261114    5.294344
     79          1           0       -0.436696   -0.153143    6.357105
     80          1           0        0.388619   -0.284595    4.791310
     81         29           0        0.691778   -0.109062   -0.557310
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0942791      0.0760019      0.0702825
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5075.9542604168 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33482 LenP2D=  120913.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.46D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991   -0.001897    0.000746   -0.003756 Ang=  -0.49 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48823419     A.U. after   14 cycles
            NFock= 14  Conv=0.53D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33482 LenP2D=  120913.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000001362   -0.000050764    0.000051014
      3        6          -0.000049395    0.000015919    0.000148051
      4        6          -0.000176169    0.000559712   -0.000444704
      5        8           0.000208048   -0.000253774    0.000269036
      6        8           0.000317623   -0.000234762    0.000220096
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000010010   -0.000023512    0.000065388
      9        6          -0.000250582   -0.000191557   -0.000179871
     10        6           0.000007775    0.000191931    0.000110917
     11        7           0.000033214    0.000080120    0.000035658
     12        6          -0.000099346   -0.000029549    0.000143981
     13        7           0.000238180    0.000095570    0.000005144
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000014726   -0.000038774   -0.000038319
     16        6          -0.000222081    0.000151069    0.000072130
     17        6           0.000211659    0.000101825    0.000008997
     18        7           0.000028410    0.000111834    0.000180106
     19        6           0.000182017   -0.000026332   -0.000398073
     20        7          -0.000474751   -0.000424200    0.000231893
     21        1          -0.000009295   -0.000028112    0.000027379
     22        1          -0.000002683    0.000006905   -0.000014151
     23        1           0.000012780    0.000013393   -0.000036550
     24        1           0.000016970    0.000008099    0.000017042
     25        1          -0.000009702    0.000030613   -0.000016991
     26        1           0.000035730   -0.000006680    0.000005806
     27        1          -0.000021838   -0.000086265   -0.000029069
     28        1           0.000004874   -0.000005619   -0.000030942
     29        1           0.000027770    0.000009682    0.000007371
     30        1          -0.000007432   -0.000018360   -0.000017419
     31        1           0.000055215   -0.000001369    0.000016590
     32        1           0.000020925    0.000018074   -0.000060471
     33        1          -0.000014982   -0.000024297   -0.000046940
     34        1           0.000002107    0.000008332   -0.000014363
     35        1          -0.000001136   -0.000000818    0.000017427
     36        1          -0.000028490    0.000011259    0.000013236
     37        1          -0.000017928    0.000015507    0.000005606
     38        1          -0.000020421   -0.000002308    0.000007304
     39        1          -0.000023004   -0.000023006   -0.000003025
     40        1           0.000002000   -0.000015076    0.000016746
     41        1          -0.000015962    0.000002771   -0.000013169
     42        1          -0.000031563   -0.000039181    0.000019996
     43        1          -0.000009839    0.000009892    0.000085416
     44        8           0.000831289    0.000372842    0.000023092
     45        1          -0.000593431   -0.000211163   -0.000269068
     46        1          -0.000655209   -0.000113390   -0.000176843
     47        6          -0.000105452    0.000384517    0.000191165
     48        8           0.000028724   -0.000140192   -0.000365729
     49        7           0.000074452   -0.000177666   -0.000291602
     50        6          -0.000102083   -0.000051566    0.000176284
     51        6           0.000086356    0.000145073   -0.000408421
     52        8          -0.000203761   -0.000279076    0.000310724
     53        7           0.000018586   -0.000127480    0.000061550
     54        1          -0.000010483   -0.000018096   -0.000045026
     55        1           0.000044960   -0.000022871    0.000014045
     56        1           0.000006560    0.000018523    0.000110986
     57        1          -0.000029785    0.000107999    0.000021538
     58        6          -0.000065857   -0.000017559    0.000027792
     59        1           0.000076703   -0.000026270   -0.000020467
     60        1           0.000005457    0.000050211   -0.000023523
     61        1           0.000029809    0.000039291   -0.000000423
     62        6           0.000068514   -0.000044739    0.000071641
     63        1          -0.000013111    0.000002447    0.000001249
     64        1          -0.000010379   -0.000014968   -0.000014222
     65        1          -0.000002622    0.000004123   -0.000013002
     66        6          -0.000080146    0.000056100    0.000050393
     67        1           0.000000592   -0.000030656   -0.000004941
     68        1           0.000000179   -0.000011718   -0.000000776
     69        6           0.000082501   -0.000037972   -0.000063616
     70        1           0.000031447    0.000015036    0.000064101
     71        1           0.000036151    0.000026332    0.000011732
     72        8          -0.000047608   -0.000335432   -0.000106017
     73        6          -0.000302246    0.000307605   -0.000129955
     74        7           0.000059786   -0.000227201   -0.000058169
     75        1          -0.000004478    0.000020208   -0.000026645
     76        1          -0.000017258    0.000010456    0.000004465
     77        6           0.000014480    0.000009876    0.000014669
     78        1          -0.000001536   -0.000011614   -0.000010892
     79        1           0.000006380    0.000003020   -0.000000569
     80        1           0.000012068    0.000006406    0.000009780
     81       29           0.000655696    0.000431802    0.000378876
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000831289 RMS     0.000158324

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000986129 RMS     0.000086525
 Search for a local minimum.
 Step number  17 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11   12   13   14
                                                     15   16   17
 DE= -1.98D-05 DEPred=-2.20D-05 R= 8.99D-01
 TightC=F SS=  1.41D+00  RLast= 1.11D-01 DXNew= 9.9605D-01 3.3407D-01
 Trust test= 8.99D-01 RLast= 1.11D-01 DXMaxT set to 5.92D-01
 ITU=  1  1  1  1  1  1  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00113   0.00230   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00234   0.00297   0.00420   0.00461   0.00545
     Eigenvalues ---    0.00549   0.00618   0.00708   0.00745   0.00885
     Eigenvalues ---    0.00993   0.01027   0.01129   0.01182   0.01270
     Eigenvalues ---    0.01325   0.01388   0.01449   0.01477   0.01607
     Eigenvalues ---    0.01628   0.01724   0.01798   0.01828   0.01835
     Eigenvalues ---    0.01937   0.01978   0.02004   0.02044   0.02151
     Eigenvalues ---    0.02201   0.02261   0.02284   0.02322   0.02342
     Eigenvalues ---    0.02504   0.02626   0.02792   0.02910   0.03101
     Eigenvalues ---    0.03230   0.03301   0.03476   0.03514   0.03643
     Eigenvalues ---    0.03969   0.04004   0.04122   0.04358   0.04679
     Eigenvalues ---    0.04702   0.04738   0.04961   0.05062   0.05135
     Eigenvalues ---    0.05202   0.05362   0.05383   0.05404   0.05404
     Eigenvalues ---    0.05429   0.05449   0.05473   0.05476   0.05524
     Eigenvalues ---    0.05531   0.06108   0.06618   0.06825   0.06919
     Eigenvalues ---    0.07453   0.07484   0.07586   0.07787   0.08307
     Eigenvalues ---    0.08487   0.08643   0.08868   0.09386   0.09441
     Eigenvalues ---    0.09523   0.09655   0.09944   0.10073   0.10120
     Eigenvalues ---    0.10603   0.10755   0.11303   0.11681   0.12194
     Eigenvalues ---    0.12340   0.12862   0.12907   0.13017   0.13316
     Eigenvalues ---    0.13460   0.13786   0.14564   0.15228   0.15448
     Eigenvalues ---    0.15849   0.15962   0.15981   0.15988   0.15990
     Eigenvalues ---    0.15996   0.15997   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16004   0.16005
     Eigenvalues ---    0.16008   0.16019   0.16033   0.16048   0.16063
     Eigenvalues ---    0.16168   0.16209   0.16459   0.17069   0.19070
     Eigenvalues ---    0.20180   0.21239   0.21893   0.21945   0.21988
     Eigenvalues ---    0.22200   0.22268   0.22380   0.22412   0.22757
     Eigenvalues ---    0.23007   0.23152   0.23491   0.24086   0.24297
     Eigenvalues ---    0.24686   0.24782   0.24948   0.25025   0.25152
     Eigenvalues ---    0.25384   0.27662   0.27989   0.28102   0.28135
     Eigenvalues ---    0.28166   0.28224   0.28268   0.28869   0.29565
     Eigenvalues ---    0.30082   0.30690   0.31113   0.31720   0.31788
     Eigenvalues ---    0.33514   0.33592   0.33617   0.33626   0.33632
     Eigenvalues ---    0.33635   0.33638   0.33677   0.33753   0.33797
     Eigenvalues ---    0.33900   0.33906   0.33924   0.33948   0.33959
     Eigenvalues ---    0.33966   0.34009   0.34020   0.34029   0.34046
     Eigenvalues ---    0.34063   0.34103   0.34108   0.34150   0.34168
     Eigenvalues ---    0.34171   0.34186   0.34204   0.34275   0.34276
     Eigenvalues ---    0.34344   0.34411   0.35074   0.35602   0.36272
     Eigenvalues ---    0.36316   0.36382   0.36417   0.39397   0.39671
     Eigenvalues ---    0.42485   0.42630   0.43708   0.45295   0.45430
     Eigenvalues ---    0.45606   0.45618   0.45696   0.45816   0.45908
     Eigenvalues ---    0.49185   0.49363   0.49491   0.49932   0.52322
     Eigenvalues ---    0.53701   0.55044   0.55112   0.55456   0.56213
     Eigenvalues ---    0.72505   0.74642   0.75589   0.789201000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-7.24363829D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.33749   -0.04124   -0.50132    0.10750    0.09757
 Iteration  1 RMS(Cart)=  0.03397717 RMS(Int)=  0.00007074
 Iteration  2 RMS(Cart)=  0.00021146 RMS(Int)=  0.00000918
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000918
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383  -0.00005   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00001   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00002   0.00000   0.00000   0.00000   1.76856
    X7        4.76000  -0.00002   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443  -0.00005   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902  -0.00006   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537  -0.00008   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00006   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00003   0.00000   0.00000   0.00000   4.71564
    R1        2.91597   0.00000   0.00012  -0.00001   0.00010   2.91607
    R2        2.07409   0.00001  -0.00004   0.00000  -0.00003   2.07406
    R3        2.07892  -0.00001   0.00000  -0.00003  -0.00003   2.07888
    R4        2.07372  -0.00001  -0.00001  -0.00002  -0.00003   2.07369
    R5        2.91394   0.00007  -0.00028  -0.00014  -0.00042   2.91352
    R6        2.07677   0.00002   0.00000   0.00006   0.00006   2.07683
    R7        2.07302   0.00000   0.00002   0.00001   0.00003   2.07304
    R8        2.87875   0.00006   0.00007  -0.00003   0.00005   2.87879
    R9        2.07385   0.00000   0.00017   0.00005   0.00022   2.07406
   R10        2.08082  -0.00005  -0.00001  -0.00003  -0.00005   2.08077
   R11        2.37495   0.00010  -0.00011  -0.00021  -0.00032   2.37462
   R12        2.57087  -0.00022   0.00028   0.00018   0.00046   2.57134
   R13        4.82933   0.00023   0.00742   0.01493   0.02235   4.85167
   R14        2.05432   0.00019  -0.00062  -0.00265  -0.00325   2.05107
   R15        2.91657   0.00005  -0.00014   0.00013  -0.00002   2.91655
   R16        2.07177   0.00000   0.00002   0.00001   0.00004   2.07181
   R17        2.07057   0.00001   0.00001   0.00002   0.00004   2.07061
   R18        2.07329  -0.00002   0.00000  -0.00005  -0.00005   2.07324
   R19        2.84489   0.00004  -0.00012   0.00008  -0.00004   2.84484
   R20        2.07986   0.00000  -0.00001   0.00001   0.00001   2.07987
   R21        2.08046  -0.00004   0.00002  -0.00006  -0.00004   2.08042
   R22        2.61868   0.00014  -0.00015   0.00016   0.00001   2.61869
   R23        2.65848  -0.00005   0.00023   0.00000   0.00023   2.65872
   R24        2.65208  -0.00013   0.00004  -0.00021  -0.00017   2.65191
   R25        2.03520  -0.00005   0.00000  -0.00005  -0.00005   2.03516
   R26        2.59867   0.00000  -0.00007   0.00000  -0.00007   2.59860
   R27        1.91267   0.00000  -0.00003   0.00001  -0.00002   1.91265
   R28        2.52864  -0.00003  -0.00003  -0.00001  -0.00004   2.52860
   R29        2.03666  -0.00001   0.00000  -0.00003  -0.00002   2.03664
   R30        3.94687  -0.00018   0.00318  -0.00264   0.00054   3.94741
   R31        2.91509   0.00004   0.00006   0.00007   0.00013   2.91522
   R32        2.07300  -0.00001   0.00000  -0.00004  -0.00005   2.07295
   R33        2.07256  -0.00002  -0.00001  -0.00002  -0.00002   2.07254
   R34        2.07008   0.00002   0.00000   0.00003   0.00002   2.07010
   R35        2.84542   0.00005   0.00002   0.00006   0.00008   2.84550
   R36        2.07977  -0.00001   0.00000  -0.00003  -0.00003   2.07973
   R37        2.07993  -0.00001  -0.00004   0.00000  -0.00004   2.07989
   R38        2.61981   0.00015  -0.00017   0.00018   0.00001   2.61982
   R39        2.65656   0.00003   0.00027   0.00001   0.00028   2.65684
   R40        2.64423  -0.00016   0.00021  -0.00026  -0.00005   2.64418
   R41        2.03393   0.00000   0.00004  -0.00004   0.00000   2.03393
   R42        2.59488   0.00016  -0.00024   0.00024   0.00000   2.59488
   R43        1.91276   0.00001   0.00001   0.00002   0.00003   1.91279
   R44        2.52779  -0.00008   0.00008  -0.00014  -0.00005   2.52773
   R45        2.03671   0.00000   0.00008  -0.00008   0.00001   2.03672
   R46        3.76142   0.00038  -0.00110   0.00165   0.00055   3.76196
   R47        1.85409   0.00009  -0.00019   0.00000  -0.00019   1.85390
   R48        2.64133  -0.00046   0.00230   0.00502   0.00733   2.64867
   R49        3.60628   0.00008   0.00092  -0.00003   0.00090   3.60718
   R50        2.39317   0.00015  -0.00006   0.00005   0.00000   2.39317
   R51        2.58696  -0.00016   0.00011  -0.00005   0.00007   2.58703
   R52        2.86969  -0.00005   0.00003  -0.00007  -0.00004   2.86964
   R53        4.42023   0.00020   0.00476   0.00630   0.01106   4.43129
   R54        2.76392  -0.00010   0.00013  -0.00019  -0.00006   2.76386
   R55        1.91422  -0.00001  -0.00002   0.00000  -0.00001   1.91421
   R56        2.89864  -0.00006   0.00010  -0.00028  -0.00018   2.89846
   R57        2.07830   0.00002   0.00008   0.00002   0.00010   2.07840
   R58        2.07114  -0.00001  -0.00003  -0.00001  -0.00004   2.07110
   R59        2.41174   0.00033  -0.00013   0.00036   0.00023   2.41197
   R60        2.55853   0.00005   0.00015   0.00001   0.00016   2.55868
   R61        5.18905  -0.00017  -0.00167  -0.00928  -0.01096   5.17809
   R62        1.91616   0.00001  -0.00005  -0.00002  -0.00007   1.91609
   R63        2.78636   0.00002   0.00004   0.00001   0.00005   2.78641
   R64        2.06667   0.00002   0.00001  -0.00002  -0.00001   2.06666
   R65        2.06849  -0.00002   0.00009   0.00007   0.00016   2.06866
   R66        2.07119  -0.00001  -0.00004  -0.00008  -0.00012   2.07107
   R67        2.07182   0.00000  -0.00001   0.00004   0.00003   2.07185
   R68        2.06875   0.00000   0.00000  -0.00002  -0.00003   2.06873
   R69        2.06916   0.00001   0.00000   0.00001   0.00001   2.06917
   R70        2.08215  -0.00003   0.00003  -0.00007  -0.00004   2.08212
   R71        2.07512   0.00000   0.00000   0.00002   0.00002   2.07514
   R72        2.92155   0.00006  -0.00026   0.00016  -0.00009   2.92146
   R73        2.91818  -0.00002   0.00006  -0.00007  -0.00001   2.91816
   R74        2.07954   0.00001   0.00003   0.00002   0.00005   2.07959
   R75        2.07050  -0.00003   0.00005  -0.00008  -0.00003   2.07047
   R76        2.88201   0.00010   0.00011   0.00015   0.00025   2.88226
   R77        2.40693  -0.00009  -0.00008  -0.00010  -0.00019   2.40674
   R78        4.08746  -0.00029   0.00307  -0.00006   0.00301   4.09047
   R79        2.56441  -0.00021   0.00004  -0.00003   0.00001   2.56442
   R80        1.90965  -0.00001   0.00000   0.00000   0.00000   1.90964
   R81        1.93954   0.00001  -0.00026   0.00015  -0.00011   1.93943
   R82        2.07459   0.00001  -0.00001   0.00003   0.00002   2.07461
   R83        2.07277   0.00000   0.00001   0.00000   0.00001   2.07278
   R84        2.07517  -0.00001   0.00000  -0.00001  -0.00001   2.07516
    A1        1.93106   0.00007  -0.00029   0.00025  -0.00004   1.93102
    A2        1.93974  -0.00001   0.00000  -0.00006  -0.00005   1.93969
    A3        1.93737  -0.00007   0.00016  -0.00022  -0.00006   1.93731
    A4        1.89494  -0.00002   0.00008  -0.00005   0.00001   1.89496
    A5        1.88092   0.00000   0.00009   0.00002   0.00010   1.88102
    A6        1.87774   0.00003  -0.00003   0.00005   0.00003   1.87778
    A7        1.97250   0.00020  -0.00016   0.00044   0.00030   1.97280
    A8        1.91257  -0.00008   0.00000  -0.00007  -0.00008   1.91248
    A9        1.90838  -0.00002  -0.00010  -0.00003  -0.00014   1.90825
   A10        1.89637  -0.00005   0.00012  -0.00020  -0.00009   1.89628
   A11        1.89931  -0.00009   0.00026  -0.00006   0.00020   1.89951
   A12        1.87200   0.00003  -0.00011  -0.00011  -0.00022   1.87178
   A13        1.98260   0.00015   0.00072   0.00064   0.00139   1.98399
   A14        1.94471  -0.00005  -0.00016   0.00009  -0.00007   1.94464
   A15        1.92009  -0.00007   0.00078  -0.00007   0.00069   1.92078
   A16        1.89190   0.00000  -0.00029  -0.00007  -0.00037   1.89153
   A17        1.86218  -0.00009  -0.00049  -0.00036  -0.00086   1.86132
   A18        1.85632   0.00005  -0.00067  -0.00030  -0.00097   1.85535
   A19        2.16553  -0.00005   0.00066   0.00050   0.00119   2.16672
   A20        1.98560  -0.00003  -0.00071  -0.00082  -0.00152   1.98407
   A21        2.13170   0.00008   0.00008   0.00034   0.00038   2.13208
   A22        1.74522  -0.00007  -0.00164  -0.00220  -0.00392   1.74129
   A23        1.93443   0.00003   0.00048   0.00108   0.00154   1.93597
   A24        1.93991  -0.00003  -0.00002   0.00003   0.00001   1.93993
   A25        1.92236   0.00004   0.00012   0.00010   0.00022   1.92258
   A26        1.93975  -0.00001  -0.00003  -0.00008  -0.00010   1.93964
   A27        1.88865  -0.00002  -0.00009  -0.00010  -0.00020   1.88845
   A28        1.88872   0.00003  -0.00010   0.00003  -0.00007   1.88865
   A29        1.88263  -0.00001   0.00012   0.00002   0.00013   1.88277
   A30        1.96645  -0.00010  -0.00020  -0.00030  -0.00051   1.96594
   A31        1.90425  -0.00002   0.00003  -0.00015  -0.00011   1.90413
   A32        1.90871   0.00005   0.00019   0.00015   0.00034   1.90905
   A33        1.90734   0.00005   0.00005   0.00013   0.00018   1.90753
   A34        1.91556   0.00004  -0.00015   0.00024   0.00009   1.91565
   A35        1.85836  -0.00002   0.00010  -0.00007   0.00004   1.85840
   A36        2.30853  -0.00023   0.00049  -0.00072  -0.00024   2.30829
   A37        2.14453   0.00024  -0.00053   0.00065   0.00011   2.14465
   A38        1.82993  -0.00001   0.00006   0.00004   0.00010   1.83003
   A39        1.91184  -0.00002  -0.00007  -0.00011  -0.00018   1.91166
   A40        2.25830  -0.00002   0.00010  -0.00007   0.00003   2.25834
   A41        2.11249   0.00004  -0.00009   0.00017   0.00008   2.11257
   A42        1.90036  -0.00002  -0.00007  -0.00003  -0.00010   1.90025
   A43        2.18854   0.00002  -0.00010   0.00003  -0.00007   2.18847
   A44        2.19410   0.00000   0.00017   0.00003   0.00020   2.19429
   A45        1.91124   0.00002  -0.00001  -0.00004  -0.00005   1.91119
   A46        2.18384   0.00000  -0.00006   0.00007   0.00001   2.18385
   A47        2.18769  -0.00002   0.00007  -0.00007   0.00000   2.18769
   A48        1.87137   0.00003   0.00009   0.00015   0.00024   1.87162
   A49        2.13990   0.00009   0.00091   0.00035   0.00126   2.14116
   A50        2.25105  -0.00011  -0.00079  -0.00019  -0.00099   2.25006
   A51        1.94164  -0.00001   0.00006  -0.00015  -0.00010   1.94155
   A52        1.94117  -0.00001  -0.00002   0.00006   0.00004   1.94121
   A53        1.92324  -0.00001   0.00004  -0.00009  -0.00006   1.92318
   A54        1.89018   0.00002  -0.00001   0.00015   0.00013   1.89032
   A55        1.88187   0.00000  -0.00004  -0.00002  -0.00005   1.88182
   A56        1.88368   0.00001  -0.00003   0.00006   0.00003   1.88371
   A57        1.97331  -0.00002  -0.00018  -0.00015  -0.00033   1.97298
   A58        1.90450  -0.00001   0.00008  -0.00002   0.00007   1.90456
   A59        1.90501  -0.00001   0.00013  -0.00011   0.00001   1.90502
   A60        1.90904   0.00002  -0.00009   0.00032   0.00023   1.90926
   A61        1.91129   0.00002  -0.00003   0.00004   0.00001   1.91130
   A62        1.85708  -0.00001   0.00011  -0.00007   0.00003   1.85711
   A63        2.31700  -0.00017   0.00018  -0.00050  -0.00031   2.31669
   A64        2.13728   0.00019  -0.00009   0.00048   0.00039   2.13768
   A65        1.82890  -0.00002  -0.00009   0.00001  -0.00008   1.82882
   A66        1.91042   0.00002   0.00010   0.00014   0.00024   1.91066
   A67        2.25515  -0.00001   0.00015  -0.00002   0.00013   2.25527
   A68        2.11756  -0.00001  -0.00025  -0.00012  -0.00037   2.11718
   A69        1.90199  -0.00008   0.00005  -0.00028  -0.00023   1.90176
   A70        2.18967  -0.00001  -0.00018  -0.00006  -0.00024   2.18943
   A71        2.19138   0.00009   0.00013   0.00035   0.00047   2.19186
   A72        1.90835   0.00003   0.00008   0.00026   0.00034   1.90870
   A73        2.19338  -0.00008   0.00020  -0.00038  -0.00018   2.19321
   A74        2.18136   0.00005  -0.00030   0.00010  -0.00020   2.18116
   A75        1.87511   0.00004  -0.00014  -0.00013  -0.00027   1.87484
   A76        2.20706   0.00021  -0.00128  -0.00048  -0.00177   2.20529
   A77        2.19989  -0.00026   0.00143   0.00060   0.00204   2.20193
   A78        1.76314   0.00029  -0.00079  -0.00012  -0.00094   1.76220
   A79        1.96957  -0.00030   0.00218  -0.00221   0.00001   1.96958
   A80        2.06140  -0.00014  -0.00127  -0.00240  -0.00365   2.05775
   A81        1.93875  -0.00028  -0.00152  -0.00278  -0.00435   1.93440
   A82        2.12998  -0.00001  -0.00034  -0.00024  -0.00058   2.12940
   A83        2.11561  -0.00007   0.00036   0.00010   0.00046   2.11607
   A84        2.03746   0.00008  -0.00002   0.00013   0.00011   2.03757
   A85        2.36023  -0.00013  -0.00149  -0.00200  -0.00349   2.35674
   A86        2.14099   0.00001  -0.00008  -0.00034  -0.00042   2.14058
   A87        2.07056   0.00001   0.00004   0.00026   0.00031   2.07087
   A88        2.06990  -0.00001  -0.00005   0.00017   0.00014   2.07004
   A89        1.99605  -0.00002   0.00023   0.00020   0.00042   1.99647
   A90        1.90346  -0.00001   0.00002   0.00002   0.00004   1.90351
   A91        1.90240   0.00004  -0.00004   0.00024   0.00021   1.90260
   A92        1.81205   0.00008  -0.00028  -0.00019  -0.00047   1.81158
   A93        1.93938  -0.00006  -0.00018  -0.00014  -0.00031   1.93907
   A94        1.90724  -0.00002   0.00026  -0.00018   0.00008   1.90732
   A95        2.11447   0.00003   0.00046   0.00017   0.00063   2.11510
   A96        2.01653  -0.00002  -0.00009  -0.00006  -0.00016   2.01637
   A97        2.15020  -0.00002  -0.00038  -0.00010  -0.00048   2.14971
   A98        1.87715  -0.00014  -0.00016   0.00081   0.00065   1.87779
   A99        2.06136  -0.00003   0.00026   0.00005   0.00031   2.06167
   A100       2.16026   0.00013  -0.00053   0.00023  -0.00030   2.15996
   A101       2.04782  -0.00009   0.00043  -0.00005   0.00037   2.04819
   A102       1.89916   0.00000  -0.00021  -0.00013  -0.00034   1.89882
   A103       1.91356   0.00000   0.00061   0.00035   0.00096   1.91452
   A104       1.91998   0.00004  -0.00002   0.00025   0.00023   1.92022
   A105       1.89570   0.00000   0.00009   0.00007   0.00016   1.89585
   A106       1.91433  -0.00006  -0.00077  -0.00080  -0.00157   1.91277
   A107       1.92079   0.00002   0.00030   0.00024   0.00054   1.92133
   A108       1.90248   0.00001   0.00005   0.00012   0.00017   1.90265
   A109       1.90730   0.00002   0.00010  -0.00003   0.00007   1.90738
   A110       1.97660   0.00000  -0.00007  -0.00001  -0.00008   1.97652
   A111       1.87427  -0.00002  -0.00008  -0.00005  -0.00013   1.87414
   A112       1.89434  -0.00001   0.00006  -0.00011  -0.00005   1.89429
   A113       1.90611   0.00000  -0.00006   0.00006   0.00001   1.90612
   A114       1.83716   0.00001  -0.00003  -0.00001  -0.00005   1.83711
   A115       1.93338  -0.00001   0.00020   0.00001   0.00021   1.93360
   A116       1.92166  -0.00002  -0.00010  -0.00003  -0.00013   1.92153
   A117       1.87800  -0.00003   0.00006  -0.00005   0.00001   1.87802
   A118       1.90417  -0.00002  -0.00009  -0.00004  -0.00013   1.90405
   A119       1.98297   0.00006  -0.00004   0.00011   0.00007   1.98304
   A120       1.92102  -0.00003   0.00013  -0.00013   0.00000   1.92102
   A121       1.92220   0.00000   0.00004  -0.00009  -0.00005   1.92215
   A122       2.04150  -0.00005   0.00037  -0.00006   0.00032   2.04182
   A123       1.85760   0.00000  -0.00025   0.00004  -0.00021   1.85739
   A124       1.85421   0.00006  -0.00023   0.00018  -0.00005   1.85417
   A125       1.85741   0.00003  -0.00014   0.00008  -0.00006   1.85736
   A126       2.38819  -0.00099  -0.00269  -0.00223  -0.00492   2.38327
   A127       2.08482   0.00022   0.00010   0.00039   0.00049   2.08531
   A128       2.07927  -0.00003  -0.00005  -0.00013  -0.00018   2.07910
   A129       2.11868  -0.00019  -0.00008  -0.00021  -0.00029   2.11840
   A130       2.10249   0.00003   0.00011   0.00004   0.00015   2.10264
   A131       2.08539   0.00000   0.00034  -0.00005   0.00029   2.08568
   A132       2.08790  -0.00002  -0.00050  -0.00006  -0.00056   2.08734
   A133       1.93100   0.00000  -0.00001  -0.00001  -0.00002   1.93098
   A134       1.93565  -0.00001   0.00003  -0.00002   0.00002   1.93566
   A135       1.94905   0.00000   0.00001  -0.00005  -0.00003   1.94902
   A136       1.88061   0.00001  -0.00001   0.00007   0.00006   1.88067
   A137       1.88149   0.00001   0.00001   0.00001   0.00002   1.88152
   A138       1.88352   0.00000  -0.00004   0.00000  -0.00004   1.88348
   A139       1.75146  -0.00006   0.00136  -0.00036   0.00098   1.75244
   A140       1.62596  -0.00008  -0.00216  -0.00017  -0.00231   1.62364
   A141       1.58518  -0.00002  -0.00123  -0.00135  -0.00259   1.58258
   A142       1.71557   0.00001  -0.00075   0.00015  -0.00059   1.71498
   A143       2.90488   0.00014   0.00073   0.00046   0.00119   2.90606
   A144       1.47100   0.00006   0.00195  -0.00044   0.00153   1.47254
   A145       1.52119   0.00001   0.00028  -0.00053  -0.00025   1.52094
   A146       1.53366  -0.00007   0.00178  -0.00020   0.00156   1.53522
   A147       1.64804  -0.00004  -0.00232  -0.00008  -0.00240   1.64564
   A148       1.38408   0.00013   0.00042   0.00095   0.00136   1.38545
   A149       1.59463   0.00008  -0.00082   0.00108   0.00024   1.59487
   A150       1.42485   0.00003   0.00053   0.00046   0.00099   1.42583
   A151       1.57395  -0.00002   0.00117   0.00074   0.00190   1.57585
   A152       3.02270  -0.00003   0.00076   0.00205   0.00279   3.02549
   A153       3.27264  -0.00005   0.00164  -0.00090   0.00074   3.27338
   A154       3.30075  -0.00002  -0.00197  -0.00120  -0.00318   3.29756
   A155       3.18953   0.00007   0.00151   0.00153   0.00308   3.19261
   A156       3.28703  -0.00002   0.00061   0.00089   0.00151   3.28854
   A157       3.25193   0.00003  -0.00364   0.00092  -0.00272   3.24921
    D1        1.06458   0.00001  -0.00056  -0.00040  -0.00097   1.06362
    D2       -3.10100   0.00001  -0.00052  -0.00041  -0.00093  -3.10193
    D3       -1.05380   0.00000  -0.00072  -0.00061  -0.00133  -1.05512
    D4       -1.04204  -0.00001  -0.00046  -0.00047  -0.00093  -1.04296
    D5        1.07557   0.00000  -0.00042  -0.00048  -0.00089   1.07467
    D6        3.12277  -0.00002  -0.00062  -0.00067  -0.00129   3.12148
    D7       -3.13118   0.00000  -0.00054  -0.00036  -0.00090  -3.13208
    D8       -1.01358   0.00001  -0.00050  -0.00036  -0.00086  -1.01444
    D9        1.03362   0.00000  -0.00069  -0.00056  -0.00126   1.03236
   D10       -1.20177  -0.00007  -0.00166  -0.00104  -0.00271  -1.20448
   D11        0.94107   0.00001  -0.00163  -0.00058  -0.00222   0.93885
   D12        2.99542  -0.00001  -0.00207  -0.00095  -0.00303   2.99238
   D13        2.95469  -0.00006  -0.00164  -0.00110  -0.00275   2.95194
   D14       -1.18567   0.00002  -0.00161  -0.00065  -0.00225  -1.18792
   D15        0.86868   0.00000  -0.00205  -0.00102  -0.00307   0.86562
   D16        0.92173  -0.00003  -0.00171  -0.00083  -0.00255   0.91919
   D17        3.06457   0.00005  -0.00168  -0.00037  -0.00205   3.06251
   D18       -1.16427   0.00003  -0.00212  -0.00074  -0.00286  -1.16714
   D19       -0.43481   0.00011   0.01011   0.00968   0.01980  -0.41502
   D20        2.73487  -0.00003   0.00890   0.00905   0.01796   2.75282
   D21       -2.60645   0.00006   0.01003   0.00917   0.01920  -2.58725
   D22        0.56323  -0.00008   0.00882   0.00854   0.01736   0.58059
   D23        1.68387   0.00005   0.01119   0.00974   0.02093   1.70480
   D24       -1.42964  -0.00009   0.00998   0.00910   0.01909  -1.41055
   D25       -2.99268   0.00000   0.00685   0.00586   0.01271  -2.97997
   D26        0.11855   0.00015   0.00814   0.00653   0.01467   0.13323
   D27        3.09970   0.00000  -0.00358  -0.00388  -0.00750   3.09220
   D28       -0.01442  -0.00014  -0.00478  -0.00450  -0.00932  -0.02373
   D29       -0.28829   0.00000  -0.01331  -0.00859  -0.02189  -0.31018
   D30       -0.18899   0.00010  -0.00588  -0.00279  -0.00870  -0.19770
   D31        1.94590  -0.00014  -0.00414  -0.00645  -0.01060   1.93530
   D32       -1.02753   0.00000   0.00001   0.00073   0.00074  -1.02679
   D33        1.09412  -0.00001  -0.00003   0.00060   0.00056   1.09468
   D34        3.12036  -0.00001   0.00021   0.00052   0.00073   3.12109
   D35       -3.12057   0.00002   0.00006   0.00078   0.00083  -3.11974
   D36       -0.99892   0.00000   0.00001   0.00064   0.00065  -0.99827
   D37        1.02732   0.00000   0.00025   0.00056   0.00082   1.02814
   D38        1.07720   0.00001  -0.00015   0.00075   0.00059   1.07779
   D39       -3.08433   0.00000  -0.00020   0.00061   0.00041  -3.08392
   D40       -1.05809  -0.00001   0.00004   0.00053   0.00058  -1.05751
   D41       -0.05884   0.00001   0.00415   0.00694   0.01110  -0.04774
   D42        3.05817  -0.00002   0.00465   0.00504   0.00970   3.06787
   D43       -2.17873   0.00006   0.00421   0.00724   0.01145  -2.16728
   D44        0.93828   0.00003   0.00471   0.00534   0.01005   0.94833
   D45        2.07260   0.00003   0.00414   0.00711   0.01125   2.08385
   D46       -1.09358   0.00000   0.00464   0.00521   0.00985  -1.08373
   D47        3.11776  -0.00004   0.00007  -0.00043  -0.00035   3.11741
   D48        0.01228   0.00000   0.00187  -0.00025   0.00162   0.01390
   D49       -0.00247  -0.00002  -0.00035   0.00121   0.00086  -0.00161
   D50       -3.10795   0.00002   0.00144   0.00139   0.00283  -3.10512
   D51       -3.11620   0.00002  -0.00001  -0.00067  -0.00068  -3.11689
   D52        0.00532   0.00002  -0.00012   0.00076   0.00063   0.00595
   D53        0.00657  -0.00001   0.00038  -0.00214  -0.00176   0.00481
   D54        3.12809  -0.00001   0.00026  -0.00071  -0.00045   3.12765
   D55       -0.00258   0.00004   0.00020   0.00016   0.00036  -0.00223
   D56       -2.94391   0.00004  -0.00065  -0.00132  -0.00198  -2.94588
   D57        3.10644   0.00000  -0.00142  -0.00001  -0.00142   3.10502
   D58        0.16512   0.00000  -0.00227  -0.00148  -0.00375   0.16136
   D59       -0.00852   0.00003  -0.00027   0.00234   0.00207  -0.00645
   D60        3.10384   0.00001  -0.00048   0.00102   0.00055   3.10438
   D61       -3.12996   0.00003  -0.00015   0.00091   0.00075  -3.12920
   D62       -0.01760   0.00001  -0.00036  -0.00041  -0.00077  -0.01837
   D63        0.00678  -0.00004   0.00005  -0.00153  -0.00148   0.00530
   D64        2.93111  -0.00001   0.00124   0.00016   0.00140   2.93251
   D65       -3.10549  -0.00002   0.00026  -0.00021   0.00004  -3.10545
   D66       -0.18117   0.00001   0.00145   0.00148   0.00293  -0.17824
   D67       -2.04309   0.00000  -0.00288  -0.00604  -0.00889  -2.05199
   D68        1.11915  -0.00001  -0.00219  -0.00519  -0.00739   1.11177
   D69        2.76811  -0.00005  -0.00463  -0.00535  -0.00997   2.75814
   D70       -0.48381  -0.00008  -0.00099  -0.00627  -0.00726  -0.49107
   D71        1.34542  -0.00002  -0.00411  -0.00792  -0.01201   1.33341
   D72       -1.77552  -0.00003  -0.00341  -0.00707  -0.01050  -1.78602
   D73       -0.12656  -0.00008  -0.00586  -0.00723  -0.01309  -0.13965
   D74        2.90470  -0.00010  -0.00222  -0.00815  -0.01037   2.89433
   D75       -1.05626  -0.00001  -0.00010  -0.00054  -0.00063  -1.05690
   D76        3.09835  -0.00002   0.00008  -0.00084  -0.00075   3.09760
   D77        1.07556   0.00000  -0.00016  -0.00068  -0.00084   1.07473
   D78        1.05248   0.00000  -0.00009  -0.00041  -0.00050   1.05198
   D79       -1.07610  -0.00001   0.00009  -0.00071  -0.00062  -1.07672
   D80       -3.09888   0.00001  -0.00015  -0.00055  -0.00070  -3.09958
   D81        3.14068   0.00000  -0.00012  -0.00036  -0.00048   3.14021
   D82        1.01211  -0.00001   0.00007  -0.00066  -0.00060   1.01151
   D83       -1.01068   0.00001  -0.00018  -0.00050  -0.00068  -1.01135
   D84        0.04707  -0.00001   0.00077  -0.00130  -0.00053   0.04654
   D85       -3.09275   0.00000   0.00110  -0.00206  -0.00097  -3.09372
   D86        2.17310  -0.00002   0.00069  -0.00119  -0.00050   2.17259
   D87       -0.96673   0.00000   0.00102  -0.00195  -0.00094  -0.96767
   D88       -2.08124   0.00000   0.00075  -0.00107  -0.00033  -2.08156
   D89        1.06212   0.00001   0.00107  -0.00184  -0.00076   1.06136
   D90       -3.13898  -0.00003  -0.00013  -0.00030  -0.00043  -3.13941
   D91       -0.00981   0.00000  -0.00009  -0.00040  -0.00049  -0.01030
   D92        0.00107  -0.00005  -0.00041   0.00037  -0.00005   0.00102
   D93        3.13024  -0.00001  -0.00038   0.00027  -0.00011   3.13013
   D94        3.13716   0.00005   0.00017   0.00042   0.00060   3.13776
   D95        0.01245   0.00001   0.00053   0.00020   0.00074   0.01319
   D96       -0.00309   0.00006   0.00042  -0.00016   0.00027  -0.00282
   D97       -3.12780   0.00002   0.00078  -0.00038   0.00041  -3.12739
   D98        0.00136   0.00002   0.00026  -0.00045  -0.00019   0.00118
   D99        3.09428   0.00000   0.00040  -0.00062  -0.00021   3.09407
   D100      -3.12896  -0.00001   0.00023  -0.00036  -0.00014  -3.12910
   D101      -0.03605  -0.00003   0.00037  -0.00054  -0.00016  -0.03621
   D102       0.00409  -0.00005  -0.00027  -0.00012  -0.00040   0.00369
   D103      -3.12378   0.00000   0.00085   0.00102   0.00186  -3.12192
   D104       3.12878  -0.00001  -0.00064   0.00010  -0.00055   3.12823
   D105       0.00091   0.00004   0.00048   0.00123   0.00171   0.00262
   D106      -0.00333   0.00002   0.00001   0.00035   0.00036  -0.00297
   D107      -3.09651   0.00002  -0.00004   0.00056   0.00052  -3.09599
   D108       3.12466  -0.00003  -0.00110  -0.00078  -0.00188   3.12278
   D109       0.03148  -0.00003  -0.00115  -0.00058  -0.00172   0.02976
   D110       0.34076   0.00000   0.00542   0.00279   0.00820   0.34896
   D111      -2.88889  -0.00001   0.00231  -0.00102   0.00127  -2.88762
   D112       1.90795   0.00000   0.00437   0.00136   0.00574   1.91369
   D113      -2.94627   0.00003   0.00481   0.00189   0.00670  -2.93958
   D114      -1.37047   0.00001   0.00588   0.00266   0.00854  -1.36194
   D115      -2.85828  -0.00001   0.00553   0.00256   0.00808  -2.85019
   D116       0.19526  -0.00002   0.00242  -0.00125   0.00116   0.19642
   D117      -1.29108  -0.00001   0.00448   0.00113   0.00562  -1.28546
   D118       0.13788   0.00001   0.00492   0.00166   0.00658   0.14446
   D119       1.71368   0.00000   0.00599   0.00243   0.00842   1.72210
   D120       0.18711  -0.00008   0.00736   0.00372   0.01105   0.19816
   D121      -2.03086   0.00007   0.00821   0.00798   0.01613  -2.01473
   D122      -0.04486   0.00003   0.00265   0.00054   0.00319  -0.04167
   D123      -3.09970   0.00004   0.00569   0.00429   0.00999  -3.08971
   D124      -1.63437   0.00006   0.00420   0.00191   0.00610  -1.62827
   D125      -3.04137   0.00000   0.00314   0.00132   0.00446  -3.03691
   D126       1.67231   0.00003   0.00179   0.00075   0.00254   1.67485
   D127      -2.09391  -0.00001   0.00287   0.00432   0.00718  -2.08673
   D128       1.13443   0.00000   0.00591   0.00807   0.01398   1.14841
   D129       2.59976   0.00002   0.00442   0.00569   0.01010   2.60985
   D130       1.19276  -0.00004   0.00336   0.00510   0.00845   1.20121
   D131      -0.37675   0.00000   0.00200   0.00453   0.00653  -0.37022
   D132       0.80895   0.00009   0.00176   0.00174   0.00349   0.81244
   D133      -2.35032   0.00006   0.00215   0.00028   0.00241  -2.34790
   D134       0.10763  -0.00009  -0.00022  -0.00102  -0.00125   0.10638
   D135      -3.09818  -0.00002  -0.00138   0.00073  -0.00065  -3.09883
   D136      -3.01704  -0.00006  -0.00059   0.00038  -0.00022  -3.01726
   D137       0.06034   0.00001  -0.00176   0.00214   0.00037   0.06072
   D138      -1.14516   0.00001  -0.00129  -0.00062  -0.00191  -1.14707
   D139       0.89836   0.00001  -0.00130  -0.00062  -0.00192   0.89644
   D140       3.02744   0.00002  -0.00135  -0.00056  -0.00191   3.02553
   D141       1.97965  -0.00002  -0.00093  -0.00201  -0.00294   1.97671
   D142      -2.26001  -0.00003  -0.00094  -0.00201  -0.00295  -2.26296
   D143      -0.13093  -0.00001  -0.00099  -0.00196  -0.00294  -0.13387
   D144      -3.10863  -0.00001  -0.00066  -0.00209  -0.00277  -3.11141
   D145       1.42362   0.00005  -0.00216  -0.00186  -0.00401   1.41961
   D146      -1.48139  -0.00010  -0.00298  -0.00237  -0.00534  -1.48673
   D147      -0.11151   0.00005  -0.00211  -0.00134  -0.00345  -0.11496
   D148      -1.60884  -0.00005  -0.00063   0.00066   0.00004  -1.60880
   D149       0.41085   0.00003  -0.00083   0.00056  -0.00027   0.41058
   D150       2.49187   0.00002  -0.00053   0.00050  -0.00003   2.49185
   D151       1.59694  -0.00012   0.00054  -0.00110  -0.00056   1.59638
   D152      -2.66655  -0.00004   0.00033  -0.00120  -0.00087  -2.66742
   D153      -0.58553  -0.00005   0.00063  -0.00126  -0.00063  -0.58616
   D154       0.71929   0.00002  -0.00053   0.00004  -0.00049   0.71880
   D155      -2.48795   0.00003  -0.00073   0.00007  -0.00067  -2.48862
   D156      -1.35286   0.00000  -0.00049   0.00003  -0.00046  -1.35333
   D157       1.72309   0.00000  -0.00070   0.00006  -0.00064   1.72245
   D158       2.88210   0.00001  -0.00055   0.00041  -0.00014   2.88196
   D159      -0.32513   0.00001  -0.00076   0.00044  -0.00032  -0.32545
   D160       0.91116   0.00005   0.00072   0.00157   0.00229   0.91345
   D161      -2.15965   0.00004   0.00093   0.00154   0.00247  -2.15718
   D162       0.00044   0.00002   0.00252   0.00206   0.00458   0.00502
   D163      -2.95868   0.00000   0.00144   0.00055   0.00199  -2.95669
   D164       3.07490   0.00003   0.00235   0.00209   0.00444   3.07934
   D165       0.11578   0.00001   0.00127   0.00059   0.00185   0.11763
   D166      -2.64848  -0.00005  -0.00088   0.00065  -0.00024  -2.64872
   D167       0.50680  -0.00006  -0.00154  -0.00008  -0.00160   0.50520
   D168      -1.17134   0.00001   0.00103   0.00027   0.00131  -1.17004
   D169       2.10125   0.00003  -0.00260   0.00089  -0.00171   2.09954
   D170      -2.89321  -0.00003  -0.01085  -0.00674  -0.01759  -2.91080
   D171      -0.82217  -0.00003  -0.01051  -0.00653  -0.01704  -0.83921
   D172       1.29242   0.00002  -0.00977  -0.00584  -0.01561   1.27682
   D173       0.42955  -0.00007  -0.01191  -0.00825  -0.02016   0.40939
   D174       2.50059  -0.00006  -0.01157  -0.00804  -0.01961   2.48099
   D175      -1.66800  -0.00001  -0.01083  -0.00735  -0.01817  -1.68618
   D176       1.08338   0.00000   0.00049  -0.00156  -0.00107   1.08231
   D177       3.12620  -0.00002   0.00029  -0.00164  -0.00136   3.12485
   D178      -1.03416  -0.00002   0.00041  -0.00165  -0.00124  -1.03540
   D179      -0.91613   0.00001   0.00039  -0.00152  -0.00113  -0.91727
   D180       1.12669  -0.00001   0.00019  -0.00161  -0.00142   1.12527
   D181      -3.03368  -0.00001   0.00031  -0.00162  -0.00130  -3.03498
   D182      -3.02607   0.00002   0.00048  -0.00151  -0.00103  -3.02709
   D183      -0.98324  -0.00001   0.00028  -0.00159  -0.00131  -0.98455
   D184       1.13958   0.00000   0.00041  -0.00160  -0.00119   1.13838
   D185      -3.05950   0.00000   0.00034  -0.00122  -0.00088  -3.06038
   D186      -0.97363   0.00000   0.00034  -0.00115  -0.00081  -0.97444
   D187       1.12789   0.00000   0.00032  -0.00119  -0.00087   1.12702
   D188      -1.05153   0.00000   0.00020  -0.00127  -0.00108  -1.05261
   D189       1.03434   0.00000   0.00020  -0.00121  -0.00101   1.03333
   D190       3.13586  -0.00001   0.00018  -0.00125  -0.00107   3.13479
   D191       1.04364  -0.00001   0.00019  -0.00129  -0.00110   1.04254
   D192       3.12951  -0.00001   0.00019  -0.00122  -0.00104   3.12848
   D193      -1.05215  -0.00001   0.00017  -0.00126  -0.00109  -1.05325
   D194      -2.61208   0.00002  -0.00060   0.00469   0.00409  -2.60799
   D195       0.55979   0.00002   0.00036   0.00268   0.00304   0.56283
   D196       1.51893   0.00004  -0.00084   0.00476   0.00392   1.52285
   D197      -1.59238   0.00005   0.00011   0.00275   0.00286  -1.58952
   D198      -0.45577   0.00000  -0.00040   0.00460   0.00420  -0.45158
   D199       2.71610   0.00001   0.00056   0.00258   0.00314   2.71924
   D200      -3.12758   0.00005   0.00011  -0.00328  -0.00317  -3.13074
   D201      -0.01697   0.00005  -0.00087  -0.00121  -0.00208  -0.01905
   D202      -3.08992   0.00004   0.00159   0.00227   0.00388  -3.08604
   D203      -1.34191  -0.00003   0.00323   0.00188   0.00510  -1.33681
   D204       1.56323   0.00012   0.00392   0.00228   0.00620   1.56943
   D205       0.17912  -0.00002   0.00347   0.00132   0.00479   0.18391
   D206      -0.01472   0.00001  -0.00063   0.00050  -0.00013  -0.01485
   D207       2.99598   0.00001  -0.00113  -0.00012  -0.00126   2.99472
   D208      -3.12543   0.00001   0.00034  -0.00156  -0.00122  -3.12665
   D209      -0.11473   0.00001  -0.00016  -0.00219  -0.00235  -0.11708
         Item               Value     Threshold  Converged?
 Maximum Force            0.000986     0.000450     NO 
 RMS     Force            0.000087     0.000300     YES
 Maximum Displacement     0.112442     0.001800     NO 
 RMS     Displacement     0.033929     0.001200     NO 
 Predicted change in Energy=-1.538652D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.742433    1.100424    1.094230
      2          6           0       -6.156649    0.120617   -0.023631
      3          6           0       -5.184704   -1.066457   -0.176026
      4          6           0       -3.818733   -0.672250   -0.723244
      5          8           0       -3.605626    0.355226   -1.414553
      6          8           0       -2.832474   -1.560026   -0.422192
      7          6           0       -2.717086    4.772826   -1.567319
      8          6           0       -1.416492    4.845487   -2.395075
      9          6           0       -0.492351    3.688162   -2.125135
     10          6           0       -0.572026    2.616518   -1.250189
     11          7           0        0.712631    3.493635   -2.824873
     12          6           0        1.308749    2.340091   -2.372174
     13          7           0        0.551700    1.792155   -1.414522
     14          6           0        4.329582    3.567396    2.590479
     15          6           0        4.708292    2.080632    2.751549
     16          6           0        3.812106    1.156199    1.970763
     17          6           0        2.752331    1.381621    1.105879
     18          7           0        3.943942   -0.242691    2.019664
     19          6           0        2.988888   -0.809391    1.212034
     20          7           0        2.256712    0.156504    0.646182
     21          1           0       -4.756999    1.534774    0.882416
     22          1           0       -5.699753    0.593981    2.069887
     23          1           0       -6.460773    1.925531    1.180054
     24          1           0       -7.161529   -0.272493    0.184938
     25          1           0       -6.209805    0.659528   -0.977662
     26          1           0       -5.037645   -1.589088    0.777830
     27          1           0       -5.601894   -1.808782   -0.874110
     28          1           0       -3.267290    3.847658   -1.775478
     29          1           0       -3.367635    5.620136   -1.811144
     30          1           0       -2.504039    4.810447   -0.491750
     31          1           0       -1.671548    4.865166   -3.465554
     32          1           0       -0.898962    5.793042   -2.179895
     33          1           0       -1.350428    2.361434   -0.551002
     34          1           0        1.070722    4.096827   -3.554488
     35          1           0        2.228272    1.926605   -2.753008
     36          1           0        4.400008    3.884204    1.542627
     37          1           0        3.307313    3.756782    2.939674
     38          1           0        5.008232    4.196111    3.177133
     39          1           0        4.669808    1.812281    3.818185
     40          1           0        5.751832    1.937245    2.432403
     41          1           0        2.313387    2.314216    0.795983
     42          1           0        4.623015   -0.749292    2.573540
     43          1           0        2.836981   -1.866226    1.064909
     44          8           0       -0.773934   -0.785818   -1.572860
     45          1           0       -1.187929   -0.105243   -2.145461
     46          1           0       -1.891659   -1.262163   -0.874072
     47          6           0        2.956749   -1.791106   -2.384400
     48          8           0        2.306533   -0.732611   -2.138220
     49          7           0        2.351486   -3.017700   -2.441591
     50          6           0        0.901386   -3.186819   -2.353727
     51          6           0        0.376515   -3.425299   -0.932399
     52          8           0        0.840220   -2.772566    0.061591
     53          7           0       -0.649336   -4.302908   -0.828763
     54          1           0        0.411369   -2.251253   -2.660729
     55          1           0        0.594599   -3.994305   -3.028280
     56          1           0        2.926112   -3.835716   -2.605107
     57          1           0       -0.993007   -4.738815   -1.677275
     58          6           0       -1.438085   -4.499745    0.401397
     59          1           0       -2.033559   -5.410980    0.296114
     60          1           0       -0.764746   -4.618948    1.256232
     61          1           0       -2.102462   -3.643078    0.562221
     62          6           0        4.450489   -1.752879   -2.655087
     63          1           0        4.630164   -1.210562   -3.590850
     64          1           0        4.948940   -1.197315   -1.854265
     65          1           0        4.900362   -2.747744   -2.737473
     66          6           0       -1.791121   -0.243788    4.653806
     67          1           0       -1.949856   -1.329972    4.748624
     68          1           0       -2.615724    0.218641    5.212415
     69          6           0       -1.917332    0.202463    3.179035
     70          1           0       -2.931845   -0.005861    2.807018
     71          1           0       -1.774610    1.285847    3.099346
     72          8           0       -0.584812    0.230842    1.158192
     73          6           0       -0.957400   -0.433556    2.178873
     74          7           0       -0.545258   -1.710831    2.379490
     75          1           0       -0.859630   -2.229815    3.187583
     76          1           0       -0.006251   -2.188677    1.648442
     77          6           0       -0.450849    0.155703    5.308569
     78          1           0       -0.322167    1.245853    5.292576
     79          1           0       -0.414141   -0.170106    6.355287
     80          1           0        0.405087   -0.291121    4.785489
     81         29           0        0.692356   -0.107151   -0.556461
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0942904      0.0759270      0.0703123
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5075.9052759908 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33473 LenP2D=  120903.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.46D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994   -0.001211   -0.000138   -0.003145 Ang=  -0.39 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48825116     A.U. after   14 cycles
            NFock= 14  Conv=0.59D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33473 LenP2D=  120903.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000022344   -0.000080140    0.000038075
      3        6          -0.000044394    0.000061042    0.000063509
      4        6          -0.000215899    0.000408831   -0.000066060
      5        8           0.000225402   -0.000132559    0.000129355
      6        8           0.000423405   -0.000161913    0.000086383
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000031874    0.000026525    0.000063185
      9        6          -0.000224138   -0.000121607   -0.000316279
     10        6           0.000063509    0.000213901    0.000067446
     11        7          -0.000007754   -0.000052142    0.000244934
     12        6           0.000002602    0.000069240   -0.000065975
     13        7          -0.000019370    0.000177261    0.000176199
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000064914   -0.000045138   -0.000054835
     16        6          -0.000192347    0.000176608    0.000042365
     17        6           0.000193088    0.000010077    0.000004830
     18        7           0.000056375   -0.000040759    0.000117283
     19        6           0.000271230    0.000172334   -0.000314227
     20        7          -0.000471420   -0.000467314    0.000186753
     21        1           0.000015642   -0.000012858    0.000031244
     22        1          -0.000011315    0.000001200   -0.000009724
     23        1           0.000018231    0.000001594   -0.000025292
     24        1           0.000004675    0.000014540    0.000016419
     25        1          -0.000005677    0.000017726   -0.000018904
     26        1           0.000011138   -0.000017661   -0.000006542
     27        1           0.000019709   -0.000063985   -0.000023043
     28        1           0.000004274   -0.000007740   -0.000018345
     29        1           0.000007729    0.000006828    0.000000998
     30        1          -0.000006613   -0.000010614   -0.000006263
     31        1           0.000041459   -0.000002188    0.000002769
     32        1           0.000019069    0.000010789   -0.000042692
     33        1          -0.000015842   -0.000055398    0.000009613
     34        1          -0.000026415   -0.000004965    0.000009912
     35        1           0.000006247    0.000005249    0.000001927
     36        1          -0.000015731    0.000008439    0.000003881
     37        1          -0.000013597    0.000007524    0.000002097
     38        1          -0.000012530   -0.000001146    0.000008064
     39        1          -0.000011934   -0.000018673   -0.000000563
     40        1          -0.000009836   -0.000004592    0.000015407
     41        1          -0.000024867   -0.000016221    0.000009221
     42        1          -0.000008365   -0.000010789   -0.000014553
     43        1          -0.000041340    0.000005786    0.000061796
     44        8           0.000923023    0.000510499    0.000234769
     45        1          -0.000723563   -0.000328067   -0.000276252
     46        1          -0.000804588   -0.000181247   -0.000199121
     47        6          -0.000040995    0.000229959    0.000079302
     48        8          -0.000043645   -0.000157407   -0.000154950
     49        7           0.000099059   -0.000077895   -0.000227399
     50        6          -0.000124962   -0.000071501    0.000184769
     51        6           0.000184973    0.000316208   -0.000366034
     52        8          -0.000200189   -0.000345351    0.000115868
     53        7          -0.000084401   -0.000195826    0.000074631
     54        1          -0.000031094    0.000008798   -0.000054581
     55        1           0.000032436   -0.000026090   -0.000010397
     56        1           0.000002970    0.000023462    0.000103557
     57        1          -0.000004586    0.000047423   -0.000003688
     58        6          -0.000007194    0.000035853    0.000019470
     59        1           0.000023238   -0.000006621   -0.000009222
     60        1           0.000005964    0.000018165   -0.000010835
     61        1           0.000016604    0.000028210   -0.000003505
     62        6           0.000043898   -0.000029120    0.000091982
     63        1           0.000009936    0.000008034   -0.000000247
     64        1          -0.000010683   -0.000011065   -0.000005410
     65        1          -0.000006260    0.000005121   -0.000013882
     66        6          -0.000099686    0.000076753    0.000071346
     67        1          -0.000003361   -0.000009577   -0.000020515
     68        1           0.000006532   -0.000017748   -0.000019995
     69        6           0.000097305   -0.000111636   -0.000191528
     70        1           0.000041970    0.000031826    0.000077597
     71        1           0.000020519    0.000034720    0.000005744
     72        8          -0.000159572   -0.000313179   -0.000255625
     73        6          -0.000351252    0.000232761    0.000129748
     74        7           0.000227650   -0.000136272    0.000086559
     75        1           0.000030881    0.000003326    0.000002578
     76        1          -0.000126271    0.000057994   -0.000037799
     77        6           0.000011305    0.000009702    0.000008996
     78        1          -0.000002606   -0.000010364   -0.000009091
     79        1           0.000009024    0.000002386    0.000000848
     80        1           0.000011314    0.000009639    0.000004580
     81       29           0.000842711    0.000284140    0.000135231
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000923023 RMS     0.000163228

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000548447 RMS     0.000076049
 Search for a local minimum.
 Step number  18 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13   14   15   16
                                                     17   18
 DE= -1.70D-05 DEPred=-1.54D-05 R= 1.10D+00
 TightC=F SS=  1.41D+00  RLast= 9.93D-02 DXNew= 9.9605D-01 2.9778D-01
 Trust test= 1.10D+00 RLast= 9.93D-02 DXMaxT set to 5.92D-01
 ITU=  1  1  1  1  1  1  1  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00087   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00233   0.00299   0.00417   0.00456   0.00539
     Eigenvalues ---    0.00548   0.00607   0.00703   0.00745   0.00890
     Eigenvalues ---    0.00976   0.01034   0.01124   0.01191   0.01269
     Eigenvalues ---    0.01301   0.01395   0.01445   0.01477   0.01604
     Eigenvalues ---    0.01614   0.01709   0.01815   0.01831   0.01837
     Eigenvalues ---    0.01935   0.01979   0.02004   0.02046   0.02135
     Eigenvalues ---    0.02219   0.02277   0.02284   0.02340   0.02488
     Eigenvalues ---    0.02563   0.02617   0.02831   0.02971   0.03134
     Eigenvalues ---    0.03222   0.03295   0.03479   0.03515   0.03651
     Eigenvalues ---    0.03961   0.03990   0.04120   0.04362   0.04662
     Eigenvalues ---    0.04702   0.04746   0.04923   0.05085   0.05144
     Eigenvalues ---    0.05194   0.05362   0.05381   0.05402   0.05404
     Eigenvalues ---    0.05429   0.05445   0.05474   0.05476   0.05524
     Eigenvalues ---    0.05529   0.06060   0.06630   0.06842   0.06922
     Eigenvalues ---    0.07452   0.07482   0.07583   0.07827   0.08309
     Eigenvalues ---    0.08490   0.08665   0.08850   0.09378   0.09431
     Eigenvalues ---    0.09439   0.09568   0.09945   0.10085   0.10106
     Eigenvalues ---    0.10520   0.10766   0.11214   0.11400   0.12172
     Eigenvalues ---    0.12341   0.12853   0.12909   0.12955   0.13310
     Eigenvalues ---    0.13340   0.13813   0.14119   0.15226   0.15535
     Eigenvalues ---    0.15854   0.15951   0.15983   0.15988   0.15990
     Eigenvalues ---    0.15993   0.15997   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16004
     Eigenvalues ---    0.16011   0.16016   0.16030   0.16042   0.16077
     Eigenvalues ---    0.16175   0.16288   0.16388   0.16731   0.19422
     Eigenvalues ---    0.20372   0.21183   0.21894   0.21944   0.21956
     Eigenvalues ---    0.22027   0.22261   0.22371   0.22496   0.22760
     Eigenvalues ---    0.23036   0.23191   0.23492   0.24084   0.24256
     Eigenvalues ---    0.24504   0.24794   0.24905   0.25026   0.25072
     Eigenvalues ---    0.25424   0.27769   0.27962   0.28009   0.28138
     Eigenvalues ---    0.28166   0.28205   0.28242   0.28468   0.29551
     Eigenvalues ---    0.30159   0.30686   0.31166   0.31707   0.31772
     Eigenvalues ---    0.33513   0.33588   0.33610   0.33623   0.33632
     Eigenvalues ---    0.33634   0.33639   0.33679   0.33752   0.33807
     Eigenvalues ---    0.33900   0.33905   0.33923   0.33950   0.33964
     Eigenvalues ---    0.33970   0.34009   0.34019   0.34029   0.34048
     Eigenvalues ---    0.34061   0.34104   0.34108   0.34151   0.34169
     Eigenvalues ---    0.34172   0.34183   0.34209   0.34276   0.34276
     Eigenvalues ---    0.34350   0.34411   0.35073   0.35426   0.36272
     Eigenvalues ---    0.36316   0.36383   0.36403   0.39386   0.39617
     Eigenvalues ---    0.42459   0.42627   0.43458   0.45294   0.45430
     Eigenvalues ---    0.45473   0.45607   0.45619   0.45791   0.45896
     Eigenvalues ---    0.49226   0.49357   0.49423   0.49632   0.52891
     Eigenvalues ---    0.53906   0.55030   0.55086   0.55495   0.58002
     Eigenvalues ---    0.72405   0.74291   0.75574   0.815841000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-6.64227430D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.62538   -0.21028   -0.65638    0.02290    0.21838
 Iteration  1 RMS(Cart)=  0.04443239 RMS(Int)=  0.00010884
 Iteration  2 RMS(Cart)=  0.00030661 RMS(Int)=  0.00000961
 Iteration  3 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000961
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383  -0.00005   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296  -0.00001   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00001   0.00000   0.00000   0.00000   1.76856
    X7        4.76000  -0.00003   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443  -0.00003   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902  -0.00004   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537  -0.00002   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00005   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00003   0.00000   0.00000   0.00000   4.71564
    R1        2.91607  -0.00001   0.00006   0.00001   0.00006   2.91613
    R2        2.07406  -0.00002   0.00000  -0.00008  -0.00007   2.07399
    R3        2.07888  -0.00001  -0.00004  -0.00001  -0.00004   2.07884
    R4        2.07369   0.00001  -0.00001   0.00000  -0.00002   2.07367
    R5        2.91352   0.00008  -0.00019  -0.00004  -0.00022   2.91330
    R6        2.07683   0.00001   0.00006   0.00003   0.00009   2.07692
    R7        2.07304   0.00001   0.00002   0.00002   0.00004   2.07309
    R8        2.87879   0.00004   0.00010   0.00003   0.00013   2.87892
    R9        2.07406  -0.00002   0.00009   0.00009   0.00018   2.07424
   R10        2.08077  -0.00002  -0.00003  -0.00002  -0.00005   2.08072
   R11        2.37462   0.00012  -0.00010  -0.00009  -0.00021   2.37441
   R12        2.57134  -0.00026   0.00009   0.00004   0.00014   2.57148
   R13        4.85167   0.00025   0.01486   0.01524   0.03008   4.88176
   R14        2.05107   0.00026  -0.00097  -0.00113  -0.00208   2.04900
   R15        2.91655   0.00004   0.00008  -0.00002   0.00007   2.91663
   R16        2.07181   0.00000   0.00003   0.00000   0.00002   2.07183
   R17        2.07061   0.00000   0.00004  -0.00001   0.00004   2.07065
   R18        2.07324   0.00000  -0.00007   0.00001  -0.00006   2.07317
   R19        2.84484   0.00003   0.00001  -0.00016  -0.00016   2.84469
   R20        2.07987   0.00001   0.00000   0.00004   0.00004   2.07991
   R21        2.08042  -0.00003  -0.00010   0.00001  -0.00009   2.08032
   R22        2.61869   0.00012   0.00010  -0.00001   0.00007   2.61876
   R23        2.65872  -0.00009   0.00014  -0.00010   0.00004   2.65876
   R24        2.65191  -0.00009  -0.00029  -0.00007  -0.00037   2.65154
   R25        2.03516  -0.00002  -0.00008   0.00003  -0.00005   2.03510
   R26        2.59860   0.00001  -0.00004   0.00002   0.00000   2.59860
   R27        1.91265   0.00001  -0.00002   0.00000  -0.00001   1.91264
   R28        2.52860   0.00000  -0.00007   0.00007   0.00000   2.52861
   R29        2.03664   0.00000  -0.00001  -0.00002  -0.00003   2.03660
   R30        3.94741  -0.00033   0.00019  -0.00181  -0.00163   3.94578
   R31        2.91522   0.00003   0.00019   0.00007   0.00026   2.91548
   R32        2.07295  -0.00001  -0.00006   0.00001  -0.00005   2.07290
   R33        2.07254  -0.00001  -0.00004   0.00000  -0.00004   2.07250
   R34        2.07010   0.00001   0.00004  -0.00001   0.00003   2.07013
   R35        2.84550   0.00002   0.00004  -0.00002   0.00003   2.84553
   R36        2.07973  -0.00001  -0.00002  -0.00002  -0.00004   2.07969
   R37        2.07989   0.00000  -0.00005   0.00004  -0.00001   2.07988
   R38        2.61982   0.00007  -0.00001   0.00005   0.00005   2.61987
   R39        2.65684   0.00000   0.00034  -0.00015   0.00019   2.65703
   R40        2.64418  -0.00010  -0.00018  -0.00012  -0.00030   2.64388
   R41        2.03393   0.00000   0.00004  -0.00005  -0.00002   2.03391
   R42        2.59488   0.00011   0.00008   0.00021   0.00029   2.59517
   R43        1.91279  -0.00001   0.00002  -0.00001   0.00001   1.91281
   R44        2.52773  -0.00008  -0.00001  -0.00015  -0.00017   2.52757
   R45        2.03672  -0.00001   0.00004  -0.00006  -0.00003   2.03669
   R46        3.76196   0.00021   0.00159  -0.00010   0.00150   3.76346
   R47        1.85390   0.00011  -0.00012  -0.00002  -0.00012   1.85378
   R48        2.64867  -0.00055   0.00251   0.00249   0.00502   2.65368
   R49        3.60718  -0.00008   0.00096   0.00006   0.00103   3.60821
   R50        2.39317   0.00010   0.00016  -0.00009   0.00007   2.39324
   R51        2.58703  -0.00008  -0.00010   0.00008  -0.00001   2.58701
   R52        2.86964  -0.00005  -0.00017   0.00001  -0.00016   2.86949
   R53        4.43129   0.00010   0.00730   0.00564   0.01293   4.44422
   R54        2.76386  -0.00013  -0.00017  -0.00012  -0.00028   2.76358
   R55        1.91421   0.00000   0.00001  -0.00003  -0.00002   1.91419
   R56        2.89846  -0.00006  -0.00022  -0.00007  -0.00028   2.89817
   R57        2.07840  -0.00001   0.00012  -0.00007   0.00006   2.07845
   R58        2.07110   0.00000  -0.00004   0.00001  -0.00003   2.07107
   R59        2.41197   0.00032   0.00032   0.00023   0.00055   2.41252
   R60        2.55868  -0.00008   0.00007  -0.00014  -0.00007   2.55862
   R61        5.17809  -0.00018  -0.00717  -0.00911  -0.01628   5.16180
   R62        1.91609   0.00002  -0.00002  -0.00003  -0.00005   1.91604
   R63        2.78641   0.00003   0.00008   0.00002   0.00010   2.78651
   R64        2.06666   0.00001   0.00001   0.00001   0.00001   2.06667
   R65        2.06866  -0.00001   0.00009   0.00005   0.00015   2.06880
   R66        2.07107  -0.00001  -0.00006  -0.00008  -0.00014   2.07093
   R67        2.07185  -0.00001  -0.00002   0.00004   0.00002   2.07188
   R68        2.06873   0.00001   0.00002  -0.00004  -0.00002   2.06871
   R69        2.06917   0.00001   0.00002   0.00002   0.00004   2.06920
   R70        2.08212  -0.00001  -0.00008   0.00006  -0.00003   2.08209
   R71        2.07514   0.00000   0.00002   0.00001   0.00003   2.07516
   R72        2.92146   0.00006  -0.00001   0.00012   0.00011   2.92157
   R73        2.91816  -0.00003  -0.00008  -0.00001  -0.00009   2.91807
   R74        2.07959   0.00002   0.00009  -0.00003   0.00007   2.07965
   R75        2.07047  -0.00004  -0.00007  -0.00008  -0.00015   2.07032
   R76        2.88226   0.00000   0.00029  -0.00006   0.00024   2.88250
   R77        2.40674   0.00014  -0.00004   0.00001  -0.00003   2.40671
   R78        4.09047  -0.00026   0.00083   0.00061   0.00143   4.09191
   R79        2.56442  -0.00010  -0.00005  -0.00011  -0.00015   2.56427
   R80        1.90964   0.00001  -0.00004   0.00010   0.00006   1.90970
   R81        1.93943   0.00012   0.00002  -0.00004  -0.00002   1.93941
   R82        2.07461   0.00001   0.00002   0.00001   0.00004   2.07465
   R83        2.07278   0.00000   0.00001   0.00000   0.00001   2.07279
   R84        2.07516  -0.00001  -0.00002   0.00000  -0.00001   2.07515
    A1        1.93102   0.00006   0.00014   0.00017   0.00031   1.93133
    A2        1.93969   0.00000  -0.00006  -0.00001  -0.00008   1.93961
    A3        1.93731  -0.00005  -0.00021  -0.00011  -0.00031   1.93700
    A4        1.89496  -0.00002  -0.00005  -0.00003  -0.00009   1.89487
    A5        1.88102   0.00000   0.00007   0.00000   0.00007   1.88109
    A6        1.87778   0.00002   0.00011  -0.00001   0.00010   1.87788
    A7        1.97280   0.00019   0.00058   0.00047   0.00107   1.97387
    A8        1.91248  -0.00008  -0.00021  -0.00026  -0.00048   1.91200
    A9        1.90825  -0.00002   0.00003  -0.00001   0.00001   1.90826
   A10        1.89628  -0.00006  -0.00019  -0.00027  -0.00047   1.89582
   A11        1.89951  -0.00007  -0.00012   0.00020   0.00008   1.89959
   A12        1.87178   0.00003  -0.00012  -0.00016  -0.00028   1.87150
   A13        1.98399   0.00015   0.00099   0.00077   0.00176   1.98574
   A14        1.94464  -0.00004   0.00004   0.00001   0.00006   1.94470
   A15        1.92078  -0.00008   0.00000   0.00007   0.00006   1.92084
   A16        1.89153  -0.00002  -0.00012  -0.00012  -0.00025   1.89128
   A17        1.86132  -0.00005  -0.00061  -0.00040  -0.00100   1.86032
   A18        1.85535   0.00004  -0.00042  -0.00042  -0.00084   1.85451
   A19        2.16672  -0.00004   0.00051   0.00033   0.00084   2.16756
   A20        1.98407   0.00000  -0.00090  -0.00053  -0.00141   1.98267
   A21        2.13208   0.00003   0.00040   0.00019   0.00057   2.13266
   A22        1.74129  -0.00001  -0.00282  -0.00215  -0.00499   1.73631
   A23        1.93597   0.00002   0.00108   0.00132   0.00241   1.93838
   A24        1.93993  -0.00001  -0.00016   0.00019   0.00003   1.93996
   A25        1.92258   0.00001   0.00031  -0.00017   0.00014   1.92272
   A26        1.93964  -0.00001  -0.00004  -0.00008  -0.00012   1.93953
   A27        1.88845  -0.00001  -0.00025   0.00000  -0.00026   1.88819
   A28        1.88865   0.00002   0.00009  -0.00007   0.00003   1.88868
   A29        1.88277   0.00000   0.00005   0.00013   0.00017   1.88294
   A30        1.96594  -0.00005  -0.00067  -0.00035  -0.00104   1.96491
   A31        1.90413  -0.00001  -0.00023   0.00013  -0.00009   1.90404
   A32        1.90905   0.00002   0.00040   0.00004   0.00044   1.90949
   A33        1.90753   0.00003   0.00022   0.00020   0.00043   1.90796
   A34        1.91565   0.00003   0.00030  -0.00004   0.00026   1.91591
   A35        1.85840  -0.00001   0.00001   0.00005   0.00005   1.85845
   A36        2.30829  -0.00023  -0.00061  -0.00064  -0.00128   2.30701
   A37        2.14465   0.00023   0.00055   0.00055   0.00113   2.14578
   A38        1.83003   0.00000   0.00005   0.00011   0.00015   1.83019
   A39        1.91166  -0.00003  -0.00013  -0.00010  -0.00022   1.91144
   A40        2.25834  -0.00002  -0.00001  -0.00018  -0.00019   2.25814
   A41        2.11257   0.00005   0.00007   0.00027   0.00034   2.11291
   A42        1.90025   0.00001  -0.00009  -0.00003  -0.00013   1.90013
   A43        2.18847   0.00001  -0.00004   0.00004   0.00000   2.18847
   A44        2.19429  -0.00002   0.00013  -0.00004   0.00009   2.19438
   A45        1.91119   0.00000  -0.00004  -0.00008  -0.00013   1.91106
   A46        2.18385   0.00001   0.00004   0.00004   0.00009   2.18394
   A47        2.18769   0.00000   0.00000   0.00008   0.00009   2.18778
   A48        1.87162   0.00002   0.00022   0.00008   0.00030   1.87192
   A49        2.14116  -0.00001   0.00099   0.00005   0.00100   2.14216
   A50        2.25006  -0.00001  -0.00086   0.00003  -0.00079   2.24927
   A51        1.94155  -0.00001  -0.00006  -0.00008  -0.00014   1.94141
   A52        1.94121   0.00000  -0.00003   0.00012   0.00008   1.94129
   A53        1.92318  -0.00001  -0.00011  -0.00002  -0.00013   1.92304
   A54        1.89032   0.00001   0.00021   0.00001   0.00021   1.89053
   A55        1.88182   0.00001  -0.00006   0.00001  -0.00004   1.88178
   A56        1.88371   0.00001   0.00006  -0.00004   0.00002   1.88373
   A57        1.97298   0.00002  -0.00039  -0.00010  -0.00047   1.97251
   A58        1.90456   0.00000   0.00006   0.00010   0.00016   1.90472
   A59        1.90502  -0.00002   0.00001  -0.00011  -0.00011   1.90491
   A60        1.90926   0.00000   0.00024   0.00023   0.00047   1.90973
   A61        1.91130   0.00000   0.00007  -0.00005   0.00001   1.91131
   A62        1.85711   0.00000   0.00004  -0.00008  -0.00004   1.85708
   A63        2.31669  -0.00015  -0.00070  -0.00030  -0.00099   2.31570
   A64        2.13768   0.00015   0.00071   0.00044   0.00114   2.13881
   A65        1.82882   0.00000  -0.00001  -0.00014  -0.00015   1.82867
   A66        1.91066  -0.00005   0.00006   0.00018   0.00024   1.91090
   A67        2.25527   0.00000   0.00009  -0.00010  -0.00001   2.25526
   A68        2.11718   0.00006  -0.00014  -0.00009  -0.00023   2.11696
   A69        1.90176   0.00001  -0.00018   0.00003  -0.00015   1.90161
   A70        2.18943  -0.00001  -0.00027  -0.00005  -0.00031   2.18912
   A71        2.19186   0.00000   0.00045   0.00002   0.00047   2.19232
   A72        1.90870  -0.00008   0.00007   0.00002   0.00009   1.90879
   A73        2.19321  -0.00003  -0.00031  -0.00003  -0.00034   2.19287
   A74        2.18116   0.00011   0.00020   0.00002   0.00022   2.18138
   A75        1.87484   0.00013   0.00005  -0.00009  -0.00004   1.87480
   A76        2.20529   0.00020  -0.00092  -0.00046  -0.00138   2.20392
   A77        2.20193  -0.00034   0.00084   0.00056   0.00139   2.20332
   A78        1.76220   0.00034   0.00006   0.00082   0.00087   1.76307
   A79        1.96958  -0.00038  -0.00067  -0.00230  -0.00298   1.96660
   A80        2.05775  -0.00015  -0.00263  -0.00262  -0.00525   2.05250
   A81        1.93440  -0.00037  -0.00333  -0.00363  -0.00686   1.92755
   A82        2.12940   0.00004  -0.00032  -0.00052  -0.00084   2.12856
   A83        2.11607  -0.00008   0.00015   0.00034   0.00049   2.11656
   A84        2.03757   0.00004   0.00020   0.00015   0.00035   2.03791
   A85        2.35674  -0.00011  -0.00243  -0.00215  -0.00458   2.35216
   A86        2.14058   0.00001  -0.00027  -0.00046  -0.00072   2.13986
   A87        2.07087   0.00001   0.00030   0.00030   0.00061   2.07148
   A88        2.07004  -0.00002   0.00010   0.00026   0.00037   2.07040
   A89        1.99647  -0.00006   0.00027  -0.00017   0.00010   1.99657
   A90        1.90351  -0.00001   0.00002  -0.00008  -0.00006   1.90345
   A91        1.90260   0.00003   0.00014   0.00027   0.00041   1.90302
   A92        1.81158   0.00009  -0.00012   0.00014   0.00002   1.81160
   A93        1.93907  -0.00002  -0.00034   0.00008  -0.00026   1.93881
   A94        1.90732  -0.00003   0.00001  -0.00027  -0.00026   1.90706
   A95        2.11510  -0.00007   0.00043  -0.00016   0.00027   2.11537
   A96        2.01637   0.00003   0.00004   0.00015   0.00019   2.01656
   A97        2.14971   0.00004  -0.00042  -0.00005  -0.00047   2.14924
   A98        1.87779   0.00001  -0.00014   0.00062   0.00048   1.87827
   A99        2.06167  -0.00006   0.00025  -0.00005   0.00020   2.06187
   A100       2.15996   0.00015  -0.00006   0.00018   0.00013   2.16009
   A101       2.04819  -0.00009   0.00014   0.00011   0.00025   2.04844
   A102       1.89882  -0.00001  -0.00035  -0.00006  -0.00040   1.89842
   A103       1.91452   0.00000   0.00080   0.00032   0.00112   1.91564
   A104       1.92022   0.00002   0.00017   0.00009   0.00026   1.92048
   A105       1.89585   0.00000   0.00013   0.00006   0.00019   1.89605
   A106       1.91277  -0.00003  -0.00125  -0.00048  -0.00174   1.91103
   A107       1.92133   0.00001   0.00049   0.00006   0.00055   1.92188
   A108       1.90265  -0.00002  -0.00013   0.00014   0.00001   1.90266
   A109       1.90738   0.00002   0.00031  -0.00012   0.00019   1.90757
   A110       1.97652   0.00001  -0.00004   0.00004   0.00000   1.97652
   A111       1.87414   0.00000  -0.00015   0.00002  -0.00013   1.87402
   A112       1.89429  -0.00001  -0.00002  -0.00014  -0.00015   1.89413
   A113       1.90612   0.00000   0.00001   0.00006   0.00007   1.90619
   A114       1.83711   0.00002  -0.00005   0.00013   0.00007   1.83719
   A115       1.93360  -0.00002   0.00020  -0.00012   0.00009   1.93368
   A116       1.92153  -0.00002  -0.00014  -0.00004  -0.00018   1.92135
   A117       1.87802  -0.00004  -0.00005  -0.00020  -0.00025   1.87777
   A118       1.90405   0.00000  -0.00005   0.00000  -0.00005   1.90399
   A119       1.98304   0.00006   0.00008   0.00022   0.00030   1.98334
   A120       1.92102  -0.00004  -0.00006  -0.00049  -0.00056   1.92046
   A121       1.92215   0.00004  -0.00019   0.00042   0.00023   1.92239
   A122       2.04182  -0.00014   0.00006  -0.00038  -0.00032   2.04150
   A123       1.85739   0.00000  -0.00020   0.00030   0.00010   1.85749
   A124       1.85417   0.00010   0.00050  -0.00011   0.00040   1.85457
   A125       1.85736   0.00005  -0.00012   0.00033   0.00021   1.85756
   A126       2.38327  -0.00015  -0.00443  -0.00099  -0.00541   2.37786
   A127       2.08531  -0.00004   0.00025   0.00020   0.00045   2.08576
   A128       2.07910  -0.00016  -0.00035  -0.00050  -0.00085   2.07824
   A129       2.11840   0.00020   0.00003   0.00032   0.00034   2.11874
   A130       2.10264  -0.00004   0.00000  -0.00009  -0.00009   2.10255
   A131       2.08568   0.00005   0.00058   0.00001   0.00059   2.08627
   A132       2.08734  -0.00001  -0.00077   0.00021  -0.00056   2.08678
   A133       1.93098   0.00000  -0.00004   0.00005   0.00001   1.93099
   A134       1.93566  -0.00001  -0.00001  -0.00005  -0.00005   1.93561
   A135       1.94902  -0.00001  -0.00007  -0.00003  -0.00010   1.94892
   A136       1.88067   0.00001   0.00011   0.00001   0.00012   1.88079
   A137       1.88152   0.00001   0.00003   0.00006   0.00008   1.88160
   A138       1.88348   0.00001  -0.00001  -0.00004  -0.00005   1.88342
   A139       1.75244  -0.00014   0.00021  -0.00068  -0.00046   1.75199
   A140       1.62364   0.00001  -0.00177  -0.00057  -0.00235   1.62129
   A141       1.58258  -0.00003  -0.00148  -0.00169  -0.00316   1.57943
   A142       1.71498  -0.00004  -0.00076  -0.00043  -0.00120   1.71378
   A143       2.90606   0.00013   0.00147   0.00119   0.00266   2.90872
   A144       1.47254  -0.00003   0.00157  -0.00046   0.00113   1.47367
   A145       1.52094   0.00008  -0.00004   0.00080   0.00076   1.52170
   A146       1.53522  -0.00008   0.00110  -0.00016   0.00091   1.53613
   A147       1.64564   0.00004  -0.00205   0.00026  -0.00178   1.64385
   A148       1.38545   0.00005   0.00147   0.00037   0.00184   1.38728
   A149       1.59487   0.00010   0.00013   0.00105   0.00116   1.59603
   A150       1.42583  -0.00003   0.00050   0.00026   0.00076   1.42659
   A151       1.57585   0.00011   0.00142   0.00202   0.00344   1.57929
   A152       3.02549   0.00000   0.00167   0.00162   0.00330   3.02879
   A153       3.27338  -0.00006   0.00018   0.00012   0.00030   3.27368
   A154       3.29756  -0.00007  -0.00224  -0.00212  -0.00436   3.29321
   A155       3.19261   0.00009   0.00199   0.00182   0.00385   3.19646
   A156       3.28854   0.00006   0.00079   0.00154   0.00232   3.29086
   A157       3.24921   0.00014  -0.00233   0.00111  -0.00123   3.24798
    D1        1.06362   0.00002  -0.00088   0.00099   0.00011   1.06372
    D2       -3.10193   0.00001  -0.00088   0.00077  -0.00011  -3.10204
    D3       -1.05512  -0.00001  -0.00114   0.00042  -0.00072  -1.05585
    D4       -1.04296   0.00001  -0.00087   0.00092   0.00006  -1.04291
    D5        1.07467   0.00000  -0.00087   0.00070  -0.00016   1.07451
    D6        3.12148  -0.00002  -0.00113   0.00035  -0.00077   3.12071
    D7       -3.13208   0.00001  -0.00083   0.00102   0.00019  -3.13189
    D8       -1.01444   0.00001  -0.00084   0.00080  -0.00003  -1.01447
    D9        1.03236  -0.00001  -0.00109   0.00045  -0.00064   1.03172
   D10       -1.20448  -0.00006  -0.00193  -0.00407  -0.00600  -1.21048
   D11        0.93885  -0.00001  -0.00133  -0.00365  -0.00497   0.93388
   D12        2.99238  -0.00003  -0.00182  -0.00411  -0.00593   2.98645
   D13        2.95194  -0.00005  -0.00191  -0.00385  -0.00576   2.94618
   D14       -1.18792   0.00001  -0.00131  -0.00343  -0.00473  -1.19265
   D15        0.86562  -0.00001  -0.00180  -0.00390  -0.00570   0.85992
   D16        0.91919  -0.00001  -0.00160  -0.00362  -0.00522   0.91397
   D17        3.06251   0.00004  -0.00099  -0.00320  -0.00419   3.05833
   D18       -1.16714   0.00002  -0.00149  -0.00367  -0.00515  -1.17229
   D19       -0.41502   0.00005   0.01193   0.00888   0.02082  -0.39420
   D20        2.75282   0.00000   0.01110   0.00914   0.02026   2.77308
   D21       -2.58725   0.00002   0.01128   0.00841   0.01970  -2.56756
   D22        0.58059  -0.00004   0.01045   0.00868   0.01913   0.59972
   D23        1.70480   0.00000   0.01212   0.00916   0.02128   1.72608
   D24       -1.41055  -0.00005   0.01129   0.00942   0.02072  -1.38983
   D25       -2.97997   0.00004   0.00838   0.00589   0.01427  -2.96570
   D26        0.13323   0.00009   0.00924   0.00559   0.01485   0.14807
   D27        3.09220  -0.00002  -0.00546  -0.00338  -0.00888   3.08332
   D28       -0.02373  -0.00007  -0.00627  -0.00312  -0.00943  -0.03317
   D29       -0.31018   0.00007  -0.01282  -0.00856  -0.02133  -0.33151
   D30       -0.19770   0.00008  -0.00453  -0.00399  -0.00855  -0.20624
   D31        1.93530  -0.00021  -0.00629  -0.00723  -0.01353   1.92177
   D32       -1.02679   0.00000   0.00037   0.00002   0.00039  -1.02640
   D33        1.09468   0.00000   0.00005   0.00014   0.00019   1.09487
   D34        3.12109  -0.00001   0.00016   0.00029   0.00045   3.12153
   D35       -3.11974   0.00001   0.00059   0.00001   0.00060  -3.11914
   D36       -0.99827   0.00000   0.00027   0.00013   0.00040  -0.99787
   D37        1.02814  -0.00001   0.00037   0.00028   0.00066   1.02880
   D38        1.07779   0.00001   0.00035   0.00001   0.00037   1.07816
   D39       -3.08392   0.00000   0.00003   0.00013   0.00017  -3.08375
   D40       -1.05751  -0.00001   0.00014   0.00028   0.00043  -1.05709
   D41       -0.04774   0.00000   0.00766   0.00633   0.01400  -0.03374
   D42        3.06787   0.00001   0.00675   0.00767   0.01443   3.08230
   D43       -2.16728   0.00003   0.00824   0.00626   0.01450  -2.15278
   D44        0.94833   0.00004   0.00733   0.00760   0.01493   0.96326
   D45        2.08385   0.00001   0.00793   0.00611   0.01404   2.09789
   D46       -1.08373   0.00002   0.00702   0.00745   0.01447  -1.06926
   D47        3.11741  -0.00004  -0.00086  -0.00074  -0.00160   3.11581
   D48        0.01390  -0.00003   0.00099  -0.00034   0.00065   0.01455
   D49       -0.00161  -0.00005  -0.00008  -0.00191  -0.00199  -0.00360
   D50       -3.10512  -0.00004   0.00177  -0.00151   0.00026  -3.10486
   D51       -3.11689   0.00007   0.00063   0.00221   0.00284  -3.11405
   D52        0.00595   0.00002   0.00071   0.00022   0.00093   0.00688
   D53        0.00481   0.00008  -0.00008   0.00322   0.00314   0.00796
   D54        3.12765   0.00002   0.00000   0.00123   0.00123   3.12888
   D55       -0.00223   0.00001   0.00021  -0.00011   0.00010  -0.00213
   D56       -2.94588   0.00001  -0.00131  -0.00092  -0.00224  -2.94812
   D57        3.10502   0.00000  -0.00146  -0.00048  -0.00194   3.10308
   D58        0.16136   0.00000  -0.00298  -0.00129  -0.00428   0.15709
   D59       -0.00645  -0.00008   0.00021  -0.00344  -0.00323  -0.00968
   D60        3.10438  -0.00003   0.00012  -0.00179  -0.00167   3.10271
   D61       -3.12920  -0.00002   0.00013  -0.00144  -0.00131  -3.13051
   D62       -0.01837   0.00002   0.00004   0.00021   0.00025  -0.01813
   D63        0.00530   0.00004  -0.00026   0.00218   0.00192   0.00722
   D64        2.93251   0.00004   0.00168   0.00306   0.00473   2.93724
   D65       -3.10545   0.00000  -0.00016   0.00052   0.00036  -3.10509
   D66       -0.17824   0.00000   0.00178   0.00140   0.00317  -0.17506
   D67       -2.05199  -0.00002  -0.00652  -0.00584  -0.01233  -2.06432
   D68        1.11177  -0.00003  -0.00568  -0.00522  -0.01092   1.10085
   D69        2.75814   0.00001  -0.00784  -0.00506  -0.01290   2.74524
   D70       -0.49107  -0.00013  -0.00550  -0.00617  -0.01167  -0.50275
   D71        1.33341  -0.00002  -0.00860  -0.00684  -0.01541   1.31800
   D72       -1.78602  -0.00003  -0.00775  -0.00623  -0.01399  -1.80001
   D73       -0.13965   0.00001  -0.00991  -0.00607  -0.01598  -0.15563
   D74        2.89433  -0.00013  -0.00757  -0.00718  -0.01475   2.87958
   D75       -1.05690   0.00000  -0.00052  -0.00048  -0.00099  -1.05789
   D76        3.09760  -0.00002  -0.00061  -0.00078  -0.00139   3.09621
   D77        1.07473   0.00000  -0.00069  -0.00069  -0.00137   1.07336
   D78        1.05198   0.00001  -0.00032  -0.00044  -0.00076   1.05122
   D79       -1.07672  -0.00001  -0.00040  -0.00075  -0.00115  -1.07787
   D80       -3.09958   0.00001  -0.00049  -0.00065  -0.00114  -3.10072
   D81        3.14021   0.00001  -0.00033  -0.00043  -0.00077   3.13944
   D82        1.01151  -0.00001  -0.00042  -0.00074  -0.00116   1.01035
   D83       -1.01135   0.00001  -0.00050  -0.00064  -0.00115  -1.01250
   D84        0.04654  -0.00003   0.00010  -0.00283  -0.00273   0.04381
   D85       -3.09372  -0.00002   0.00026  -0.00419  -0.00394  -3.09767
   D86        2.17259  -0.00002   0.00008  -0.00260  -0.00251   2.17008
   D87       -0.96767  -0.00001   0.00024  -0.00396  -0.00373  -0.97139
   D88       -2.08156  -0.00002   0.00031  -0.00259  -0.00228  -2.08384
   D89        1.06136  -0.00001   0.00046  -0.00395  -0.00350   1.05786
   D90       -3.13941  -0.00005  -0.00078  -0.00049  -0.00127  -3.14069
   D91       -0.01030   0.00000   0.00002  -0.00094  -0.00092  -0.01122
   D92        0.00102  -0.00005  -0.00091   0.00070  -0.00021   0.00081
   D93        3.13013  -0.00001  -0.00012   0.00025   0.00014   3.13027
   D94        3.13776   0.00005   0.00097   0.00010   0.00108   3.13884
   D95        0.01319   0.00000   0.00062   0.00001   0.00063   0.01382
   D96       -0.00282   0.00006   0.00109  -0.00094   0.00016  -0.00266
   D97       -3.12739   0.00001   0.00075  -0.00103  -0.00029  -3.12768
   D98        0.00118   0.00003   0.00041  -0.00022   0.00020   0.00137
   D99        3.09407   0.00001  -0.00025  -0.00008  -0.00031   3.09376
   D100      -3.12910  -0.00001  -0.00032   0.00019  -0.00012  -3.12923
   D101      -0.03621  -0.00003  -0.00097   0.00033  -0.00063  -0.03684
   D102       0.00369  -0.00004  -0.00088   0.00084  -0.00004   0.00365
   D103      -3.12192  -0.00002   0.00162   0.00027   0.00189  -3.12003
   D104       3.12823   0.00001  -0.00055   0.00094   0.00040   3.12863
   D105       0.00262   0.00003   0.00195   0.00037   0.00233   0.00495
   D106      -0.00297   0.00000   0.00029  -0.00039  -0.00009  -0.00307
   D107      -3.09599   0.00000   0.00100  -0.00049   0.00051  -3.09548
   D108       3.12278  -0.00002  -0.00219   0.00018  -0.00201   3.12076
   D109       0.02976  -0.00002  -0.00149   0.00008  -0.00141   0.02835
   D110       0.34896   0.00000   0.00579   0.00234   0.00811   0.35707
   D111      -2.88762  -0.00001   0.00166  -0.00078   0.00088  -2.88674
   D112       1.91369  -0.00002   0.00454   0.00060   0.00514   1.91883
   D113      -2.93958  -0.00006   0.00499   0.00080   0.00579  -2.93379
   D114      -1.36194   0.00006   0.00636   0.00280   0.00916  -1.35278
   D115      -2.85019  -0.00001   0.00499   0.00248   0.00745  -2.84274
   D116       0.19642  -0.00002   0.00086  -0.00064   0.00022   0.19664
   D117      -1.28546  -0.00003   0.00374   0.00073   0.00448  -1.28098
   D118       0.14446  -0.00006   0.00419   0.00093   0.00513   0.14959
   D119       1.72210   0.00005   0.00556   0.00294   0.00850   1.73060
   D120       0.19816  -0.00011   0.00601   0.00409   0.01008   0.20825
   D121      -2.01473   0.00005   0.00956   0.00801   0.01755  -1.99718
   D122      -0.04167   0.00002   0.00194   0.00149   0.00346  -0.03820
   D123      -3.08971   0.00003   0.00598   0.00457   0.01058  -3.07913
   D124      -1.62827   0.00004   0.00367   0.00322   0.00691  -1.62136
   D125      -3.03691   0.00007   0.00258   0.00297   0.00558  -3.03133
   D126       1.67485  -0.00002   0.00113   0.00110   0.00225   1.67710
   D127      -2.08673  -0.00003   0.00437   0.00420   0.00857  -2.07816
   D128       1.14841  -0.00001   0.00842   0.00728   0.01569   1.16410
   D129       2.60985   0.00000   0.00611   0.00593   0.01202   2.62187
   D130       1.20121   0.00003   0.00501   0.00568   0.01069   1.21190
   D131      -0.37022  -0.00007   0.00356   0.00381   0.00736  -0.36286
   D132       0.81244   0.00010   0.00223   0.00299   0.00521   0.81766
   D133      -2.34790   0.00009   0.00405   0.00070   0.00475  -2.34316
   D134       0.10638  -0.00004  -0.00133  -0.00227  -0.00360   0.10277
   D135      -3.09883   0.00001   0.00179  -0.00045   0.00134  -3.09750
   D136      -3.01726  -0.00004  -0.00307  -0.00009  -0.00316  -3.02042
   D137       0.06072   0.00002   0.00005   0.00173   0.00178   0.06249
   D138      -1.14707   0.00000  -0.00272   0.00005  -0.00267  -1.14974
   D139       0.89644  -0.00001  -0.00280   0.00009  -0.00271   0.89374
   D140       3.02553   0.00001  -0.00258   0.00010  -0.00248   3.02305
   D141       1.97671  -0.00001  -0.00100  -0.00212  -0.00312   1.97359
   D142      -2.26296  -0.00001  -0.00108  -0.00208  -0.00316  -2.26612
   D143      -0.13387   0.00001  -0.00086  -0.00207  -0.00293  -0.13680
   D144      -3.11141  -0.00004  -0.00158  -0.00125  -0.00284  -3.11424
   D145       1.41961   0.00010  -0.00194  -0.00074  -0.00268   1.41694
   D146      -1.48673  -0.00003  -0.00350  -0.00195  -0.00546  -1.49218
   D147      -0.11496   0.00001  -0.00163  -0.00159  -0.00322  -0.11817
   D148      -1.60880  -0.00004   0.00046   0.00078   0.00123  -1.60757
   D149       0.41058   0.00004   0.00049   0.00079   0.00128   0.41186
   D150       2.49185   0.00001   0.00059   0.00058   0.00117   2.49302
   D151       1.59638  -0.00009  -0.00267  -0.00104  -0.00371   1.59267
   D152      -2.66742  -0.00002  -0.00264  -0.00103  -0.00367  -2.67109
   D153      -0.58616  -0.00005  -0.00253  -0.00124  -0.00377  -0.58993
   D154       0.71880   0.00002  -0.00087   0.00054  -0.00033   0.71847
   D155      -2.48862   0.00004  -0.00004  -0.00052  -0.00055  -2.48917
   D156      -1.35333   0.00000  -0.00096   0.00064  -0.00032  -1.35365
   D157       1.72245   0.00002  -0.00013  -0.00041  -0.00055   1.72190
   D158       2.88196   0.00000  -0.00074   0.00084   0.00009   2.88206
   D159      -0.32545   0.00002   0.00009  -0.00022  -0.00013  -0.32558
   D160       0.91345   0.00006   0.00224   0.00150   0.00375   0.91720
   D161      -2.15718   0.00004   0.00133   0.00263   0.00396  -2.15322
   D162       0.00502   0.00000   0.00325   0.00211   0.00537   0.01039
   D163      -2.95669  -0.00003   0.00099   0.00045   0.00144  -2.95525
   D164       3.07934   0.00001   0.00414   0.00103   0.00517   3.08451
   D165       0.11763  -0.00002   0.00188  -0.00063   0.00124   0.11888
   D166      -2.64872   0.00000  -0.00142   0.00026  -0.00117  -2.64990
   D167       0.50520   0.00000  -0.00231  -0.00018  -0.00247   0.50274
   D168      -1.17004  -0.00004   0.00016  -0.00033  -0.00017  -1.17020
   D169       2.09954   0.00008  -0.00244   0.00051  -0.00192   2.09762
   D170      -2.91080   0.00000  -0.01289  -0.00595  -0.01884  -2.92963
   D171      -0.83921   0.00000  -0.01247  -0.00572  -0.01819  -0.85740
   D172       1.27682   0.00003  -0.01124  -0.00538  -0.01662   1.26020
   D173       0.40939  -0.00003  -0.01514  -0.00759  -0.02273   0.38666
   D174       2.48099  -0.00003  -0.01472  -0.00736  -0.02208   2.45890
   D175      -1.68618  -0.00001  -0.01350  -0.00702  -0.02052  -1.70669
   D176       1.08231  -0.00001  -0.00257   0.00024  -0.00233   1.07998
   D177       3.12485  -0.00001  -0.00297   0.00057  -0.00240   3.12245
   D178      -1.03540  -0.00002  -0.00324   0.00107  -0.00217  -1.03757
   D179      -0.91727   0.00001  -0.00259   0.00027  -0.00232  -0.91959
   D180       1.12527   0.00001  -0.00298   0.00059  -0.00239   1.12288
   D181      -3.03498   0.00000  -0.00325   0.00109  -0.00216  -3.03714
   D182      -3.02709   0.00000  -0.00254   0.00026  -0.00227  -3.02936
   D183      -0.98455   0.00000  -0.00293   0.00059  -0.00234  -0.98690
   D184       1.13838  -0.00001  -0.00320   0.00109  -0.00211   1.13627
   D185      -3.06038  -0.00001  -0.00133  -0.00135  -0.00268  -3.06306
   D186      -0.97444   0.00000  -0.00122  -0.00133  -0.00256  -0.97699
   D187       1.12702  -0.00001  -0.00129  -0.00143  -0.00273   1.12430
   D188      -1.05261   0.00000  -0.00150  -0.00122  -0.00272  -1.05533
   D189       1.03333   0.00001  -0.00139  -0.00120  -0.00260   1.03073
   D190       3.13479   0.00000  -0.00146  -0.00130  -0.00277   3.13202
   D191       1.04254  -0.00001  -0.00155  -0.00133  -0.00288   1.03966
   D192       3.12848  -0.00001  -0.00144  -0.00131  -0.00275   3.12572
   D193      -1.05325  -0.00001  -0.00151  -0.00141  -0.00293  -1.05617
   D194      -2.60799  -0.00002   0.00324   0.00172   0.00496  -2.60303
   D195       0.56283   0.00002   0.00571   0.00138   0.00709   0.56992
   D196       1.52285   0.00004   0.00288   0.00271   0.00559   1.52844
   D197      -1.58952   0.00007   0.00536   0.00237   0.00773  -1.58180
   D198      -0.45158  -0.00003   0.00294   0.00227   0.00521  -0.44637
   D199       2.71924   0.00001   0.00541   0.00193   0.00734   2.72658
   D200      -3.13074   0.00012  -0.00004  -0.00055  -0.00059  -3.13133
   D201      -0.01905   0.00007  -0.00257  -0.00022  -0.00279  -0.02184
   D202      -3.08604   0.00011   0.00422   0.00127   0.00548  -3.08057
   D203      -1.33681  -0.00004   0.00460   0.00056   0.00516  -1.33165
   D204       1.56943   0.00009   0.00602   0.00171   0.00773   1.57715
   D205       0.18391   0.00003   0.00452   0.00129   0.00580   0.18972
   D206      -0.01485   0.00000  -0.00107   0.00009  -0.00098  -0.01583
   D207       2.99472   0.00004  -0.00282   0.00133  -0.00149   2.99324
   D208      -3.12665   0.00004   0.00145  -0.00026   0.00120  -3.12545
   D209      -0.11708   0.00008  -0.00030   0.00099   0.00069  -0.11639
         Item               Value     Threshold  Converged?
 Maximum Force            0.000548     0.000450     NO 
 RMS     Force            0.000077     0.000300     YES
 Maximum Displacement     0.168555     0.001800     NO 
 RMS     Displacement     0.044380     0.001200     NO 
 Predicted change in Energy=-1.537858D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.774078    1.077364    1.094433
      2          6           0       -6.164569    0.092169   -0.027268
      3          6           0       -5.177947   -1.083826   -0.169774
      4          6           0       -3.812799   -0.678090   -0.710765
      5          8           0       -3.601229    0.359426   -1.387187
      6          8           0       -2.825313   -1.568225   -0.420559
      7          6           0       -2.754947    4.735768   -1.593324
      8          6           0       -1.452689    4.818202   -2.417609
      9          6           0       -0.517179    3.672838   -2.136499
     10          6           0       -0.596615    2.599075   -1.264072
     11          7           0        0.700719    3.494715   -2.818052
     12          6           0        1.302537    2.346058   -2.360500
     13          7           0        0.538574    1.788147   -1.414163
     14          6           0        4.282428    3.601270    2.600020
     15          6           0        4.680134    2.119283    2.760643
     16          6           0        3.796701    1.184424    1.977707
     17          6           0        2.733715    1.398602    1.113867
     18          7           0        3.947794   -0.212809    2.020829
     19          6           0        3.000421   -0.789142    1.210712
     20          7           0        2.255048    0.168900    0.648959
     21          1           0       -4.791777    1.523580    0.893196
     22          1           0       -5.735811    0.571830    2.070719
     23          1           0       -6.503355    1.893639    1.171935
     24          1           0       -7.166858   -0.312696    0.171300
     25          1           0       -6.214729    0.630155   -0.982009
     26          1           0       -5.030828   -1.601875    0.786679
     27          1           0       -5.582361   -1.833596   -0.867379
     28          1           0       -3.293633    3.802826   -1.796933
     29          1           0       -3.414841    5.573572   -1.844864
     30          1           0       -2.545595    4.783045   -0.517446
     31          1           0       -1.704727    4.827936   -3.488962
     32          1           0       -0.946425    5.772827   -2.207178
     33          1           0       -1.382500    2.333265   -0.577407
     34          1           0        1.062591    4.104011   -3.540686
     35          1           0        2.231730    1.943524   -2.729359
     36          1           0        4.351255    3.919815    1.552616
     37          1           0        3.257057    3.777120    2.947136
     38          1           0        4.951652    4.238126    3.188741
     39          1           0        4.644047    1.849671    3.827022
     40          1           0        5.725773    1.989665    2.442506
     41          1           0        2.281903    2.326264    0.807711
     42          1           0        4.634153   -0.712009    2.572450
     43          1           0        2.862170   -1.847418    1.060621
     44          8           0       -0.766621   -0.796092   -1.575950
     45          1           0       -1.179576   -0.116561   -2.150431
     46          1           0       -1.886300   -1.269734   -0.873134
     47          6           0        2.975261   -1.772540   -2.385670
     48          8           0        2.316250   -0.718540   -2.143420
     49          7           0        2.378247   -3.003122   -2.443733
     50          6           0        0.929259   -3.180879   -2.357044
     51          6           0        0.404426   -3.421131   -0.936162
     52          8           0        0.863320   -2.764945    0.058157
     53          7           0       -0.616655   -4.304234   -0.832555
     54          1           0        0.433940   -2.248544   -2.665469
     55          1           0        0.627535   -3.990743   -3.031005
     56          1           0        2.958493   -3.818054   -2.602660
     57          1           0       -0.954238   -4.746441   -1.680220
     58          6           0       -1.406554   -4.503181    0.396588
     59          1           0       -2.011094   -5.407545    0.283899
     60          1           0       -0.734801   -4.635628    1.250821
     61          1           0       -2.063851   -3.642403    0.563919
     62          6           0        4.469618   -1.724317   -2.650838
     63          1           0        4.648844   -1.184499   -3.588146
     64          1           0        4.961047   -1.161799   -1.850545
     65          1           0        4.927143   -2.716156   -2.727622
     66          6           0       -1.779651   -0.262336    4.656565
     67          1           0       -1.921266   -1.350483    4.755746
     68          1           0       -2.608873    0.189383    5.217125
     69          6           0       -1.919241    0.177006    3.180864
     70          1           0       -2.931512   -0.050503    2.813908
     71          1           0       -1.795985    1.262388    3.097058
     72          8           0       -0.589994    0.223235    1.157701
     73          6           0       -0.951911   -0.445682    2.179249
     74          7           0       -0.524106   -1.717834    2.379077
     75          1           0       -0.831177   -2.240669    3.187532
     76          1           0        0.019337   -2.189645    1.647410
     77          6           0       -0.442981    0.159697    5.304396
     78          1           0       -0.329723    1.251461    5.281798
     79          1           0       -0.398147   -0.159722    6.352771
     80          1           0        0.417321   -0.278094    4.780857
     81         29           0        0.692942   -0.108561   -0.554814
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0943764      0.0758579      0.0703684
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5076.6744290579 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33481 LenP2D=  120923.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.46D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994    0.000333    0.000331   -0.003414 Ang=   0.39 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48827157     A.U. after   18 cycles
            NFock= 18  Conv=0.36D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33481 LenP2D=  120923.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000019602   -0.000038669    0.000021483
      3        6          -0.000015100    0.000018905   -0.000007334
      4        6          -0.000207661    0.000279857    0.000172649
      5        8           0.000201965   -0.000050267    0.000040741
      6        8           0.000442204   -0.000084090    0.000025791
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000043714    0.000037736    0.000079134
      9        6          -0.000335495   -0.000224297   -0.000024111
     10        6           0.000199957    0.000232774   -0.000077842
     11        7           0.000212993    0.000110703   -0.000023772
     12        6          -0.000172626   -0.000133503    0.000140528
     13        7          -0.000191417    0.000333760    0.000056290
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000081150   -0.000040152   -0.000056867
     16        6          -0.000119162    0.000166380   -0.000072710
     17        6           0.000137208   -0.000096930   -0.000011846
     18        7           0.000072591   -0.000144879    0.000089754
     19        6           0.000184962    0.000257249   -0.000156759
     20        7          -0.000271867   -0.000382233    0.000066674
     21        1           0.000014370   -0.000003310    0.000023437
     22        1          -0.000014493   -0.000007530   -0.000004442
     23        1           0.000013795   -0.000011539   -0.000005734
     24        1          -0.000003215    0.000012234    0.000008597
     25        1          -0.000008192    0.000005738   -0.000011584
     26        1          -0.000001580   -0.000016239   -0.000002925
     27        1           0.000025336   -0.000018385   -0.000007453
     28        1           0.000002311    0.000000551    0.000012020
     29        1          -0.000008011    0.000002529   -0.000003469
     30        1          -0.000004411    0.000002016    0.000002168
     31        1           0.000015466    0.000008512   -0.000000548
     32        1           0.000015361   -0.000015684   -0.000024463
     33        1           0.000002453   -0.000051794    0.000045155
     34        1          -0.000010547    0.000022738   -0.000023148
     35        1          -0.000002081   -0.000001321    0.000005486
     36        1           0.000002483    0.000002732   -0.000005594
     37        1          -0.000004975   -0.000000333   -0.000000534
     38        1          -0.000000567    0.000000027    0.000009967
     39        1           0.000009696   -0.000014421    0.000003914
     40        1          -0.000015878    0.000009284    0.000016760
     41        1          -0.000020923   -0.000026102    0.000027045
     42        1           0.000020366    0.000029927   -0.000028538
     43        1          -0.000063402    0.000002843    0.000010615
     44        8           0.000977108    0.000498974    0.000462697
     45        1          -0.000778607   -0.000322411   -0.000316397
     46        1          -0.000792065   -0.000262766   -0.000259481
     47        6           0.000046598    0.000033684    0.000075848
     48        8          -0.000136111   -0.000168038    0.000010144
     49        7           0.000067693    0.000053664   -0.000096707
     50        6          -0.000110975   -0.000031389    0.000093339
     51        6           0.000246273    0.000323250   -0.000161897
     52        8          -0.000137091   -0.000381904   -0.000095759
     53        7          -0.000160848   -0.000173872    0.000051133
     54        1          -0.000039027    0.000060229   -0.000021858
     55        1           0.000007392   -0.000014910   -0.000035318
     56        1          -0.000005747    0.000021025    0.000052822
     57        1           0.000024989   -0.000028352   -0.000025495
     58        6           0.000051938    0.000065048    0.000003625
     59        1          -0.000040280    0.000010095    0.000000709
     60        1          -0.000008515   -0.000020343    0.000008042
     61        1           0.000000908    0.000011142   -0.000014448
     62        6           0.000013264   -0.000003382    0.000040405
     63        1           0.000011672    0.000007094   -0.000006185
     64        1           0.000007025   -0.000001770    0.000008044
     65        1          -0.000001535    0.000002332   -0.000011744
     66        6          -0.000076209    0.000043837    0.000100986
     67        1           0.000001050    0.000001582   -0.000025598
     68        1           0.000007718   -0.000008750   -0.000019673
     69        6           0.000009283   -0.000143024   -0.000182962
     70        1           0.000012493    0.000035945    0.000028469
     71        1           0.000006443    0.000023417    0.000012686
     72        8          -0.000338200   -0.000170023   -0.000179925
     73        6           0.000050766    0.000077140    0.000108571
     74        7           0.000130320    0.000067913    0.000170013
     75        1           0.000012220   -0.000024170    0.000021927
     76        1          -0.000096110    0.000074191   -0.000070232
     77        6           0.000007948    0.000007103   -0.000006330
     78        1          -0.000001657   -0.000003916   -0.000005754
     79        1           0.000006345    0.000000970   -0.000000659
     80        1           0.000003129    0.000005014   -0.000006324
     81       29           0.000786384    0.000144199    0.000003282
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000977108 RMS     0.000156624

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000578164 RMS     0.000078760
 Search for a local minimum.
 Step number  19 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   17   18
                                                     19
 DE= -2.04D-05 DEPred=-1.54D-05 R= 1.33D+00
 TightC=F SS=  1.41D+00  RLast= 1.16D-01 DXNew= 9.9605D-01 3.4874D-01
 Trust test= 1.33D+00 RLast= 1.16D-01 DXMaxT set to 5.92D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00073   0.00229   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00233   0.00298   0.00411   0.00454   0.00533
     Eigenvalues ---    0.00548   0.00596   0.00698   0.00754   0.00894
     Eigenvalues ---    0.00949   0.01035   0.01123   0.01192   0.01267
     Eigenvalues ---    0.01280   0.01414   0.01443   0.01476   0.01597
     Eigenvalues ---    0.01609   0.01692   0.01825   0.01833   0.01840
     Eigenvalues ---    0.01932   0.01997   0.02003   0.02058   0.02128
     Eigenvalues ---    0.02275   0.02283   0.02290   0.02371   0.02498
     Eigenvalues ---    0.02596   0.02626   0.02880   0.03092   0.03111
     Eigenvalues ---    0.03221   0.03300   0.03483   0.03560   0.03654
     Eigenvalues ---    0.03927   0.03976   0.04128   0.04353   0.04549
     Eigenvalues ---    0.04702   0.04739   0.04881   0.05113   0.05147
     Eigenvalues ---    0.05195   0.05363   0.05380   0.05400   0.05406
     Eigenvalues ---    0.05429   0.05442   0.05474   0.05476   0.05526
     Eigenvalues ---    0.05528   0.06006   0.06575   0.06833   0.06917
     Eigenvalues ---    0.07396   0.07481   0.07565   0.07705   0.08307
     Eigenvalues ---    0.08491   0.08595   0.08711   0.09015   0.09373
     Eigenvalues ---    0.09434   0.09565   0.09856   0.10086   0.10108
     Eigenvalues ---    0.10300   0.10765   0.11022   0.11466   0.12155
     Eigenvalues ---    0.12341   0.12637   0.12869   0.12917   0.13188
     Eigenvalues ---    0.13335   0.13743   0.13953   0.14964   0.15499
     Eigenvalues ---    0.15860   0.15935   0.15984   0.15985   0.15990
     Eigenvalues ---    0.15992   0.15996   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16003   0.16005
     Eigenvalues ---    0.16009   0.16018   0.16034   0.16038   0.16080
     Eigenvalues ---    0.16099   0.16296   0.16355   0.16861   0.19466
     Eigenvalues ---    0.20158   0.21127   0.21882   0.21897   0.21946
     Eigenvalues ---    0.22021   0.22249   0.22386   0.22688   0.22761
     Eigenvalues ---    0.22934   0.23170   0.23494   0.24038   0.24400
     Eigenvalues ---    0.24558   0.24816   0.24923   0.25059   0.25087
     Eigenvalues ---    0.25858   0.26844   0.27951   0.28033   0.28137
     Eigenvalues ---    0.28162   0.28190   0.28245   0.28343   0.29552
     Eigenvalues ---    0.30132   0.30696   0.31129   0.31717   0.31768
     Eigenvalues ---    0.33513   0.33588   0.33611   0.33624   0.33632
     Eigenvalues ---    0.33634   0.33638   0.33674   0.33751   0.33848
     Eigenvalues ---    0.33900   0.33907   0.33923   0.33949   0.33964
     Eigenvalues ---    0.33967   0.34009   0.34020   0.34029   0.34046
     Eigenvalues ---    0.34062   0.34104   0.34108   0.34151   0.34164
     Eigenvalues ---    0.34171   0.34182   0.34212   0.34275   0.34276
     Eigenvalues ---    0.34365   0.34422   0.35075   0.35257   0.36272
     Eigenvalues ---    0.36316   0.36381   0.36409   0.39415   0.39546
     Eigenvalues ---    0.42470   0.42626   0.43696   0.45293   0.45407
     Eigenvalues ---    0.45433   0.45607   0.45619   0.45791   0.45897
     Eigenvalues ---    0.49205   0.49324   0.49409   0.49753   0.53104
     Eigenvalues ---    0.54001   0.55044   0.55159   0.55485   0.60888
     Eigenvalues ---    0.72282   0.74207   0.75575   0.825461000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-6.58762214D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.39684    0.17977   -0.68007   -0.20391    0.30738
 Iteration  1 RMS(Cart)=  0.04031125 RMS(Int)=  0.00009221
 Iteration  2 RMS(Cart)=  0.00026452 RMS(Int)=  0.00001554
 Iteration  3 RMS(Cart)=  0.00000008 RMS(Int)=  0.00001554
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383  -0.00003   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296  -0.00004   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00001   0.00000   0.00000   0.00000   1.76856
    X7        4.76000  -0.00004   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00002   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902  -0.00001   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00005   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00000   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00001   0.00000   0.00000   0.00000   4.71564
    R1        2.91613  -0.00002  -0.00001   0.00002   0.00000   2.91613
    R2        2.07399  -0.00002   0.00002  -0.00009  -0.00007   2.07392
    R3        2.07884  -0.00001  -0.00005  -0.00001  -0.00004   2.07880
    R4        2.07367   0.00002  -0.00002   0.00003   0.00001   2.07368
    R5        2.91330   0.00002   0.00004  -0.00029  -0.00024   2.91306
    R6        2.07692   0.00000   0.00009   0.00001   0.00010   2.07702
    R7        2.07309   0.00001   0.00001   0.00003   0.00004   2.07313
    R8        2.87892   0.00002   0.00014   0.00000   0.00013   2.87905
    R9        2.07424  -0.00001   0.00001   0.00014   0.00016   2.07440
   R10        2.08072   0.00000  -0.00005   0.00001  -0.00004   2.08069
   R11        2.37441   0.00012   0.00002   0.00000  -0.00002   2.37439
   R12        2.57148  -0.00029  -0.00021  -0.00012  -0.00033   2.57115
   R13        4.88176   0.00025   0.01614   0.01823   0.03436   4.91611
   R14        2.04900   0.00027  -0.00015   0.00008  -0.00005   2.04894
   R15        2.91663   0.00003   0.00018  -0.00001   0.00020   2.91682
   R16        2.07183   0.00000   0.00002   0.00000   0.00001   2.07184
   R17        2.07065  -0.00001   0.00004  -0.00001   0.00004   2.07069
   R18        2.07317   0.00000  -0.00007   0.00002  -0.00007   2.07311
   R19        2.84469   0.00004   0.00001  -0.00004  -0.00003   2.84465
   R20        2.07991   0.00000   0.00001   0.00003   0.00004   2.07995
   R21        2.08032   0.00000  -0.00012   0.00006  -0.00007   2.08026
   R22        2.61876   0.00007   0.00021  -0.00006   0.00012   2.61888
   R23        2.65876  -0.00008  -0.00005  -0.00004  -0.00008   2.65868
   R24        2.65154   0.00002  -0.00041   0.00016  -0.00028   2.65126
   R25        2.03510   0.00002  -0.00010   0.00009  -0.00001   2.03509
   R26        2.59860   0.00003   0.00002   0.00002   0.00006   2.59866
   R27        1.91264   0.00001   0.00000  -0.00001   0.00000   1.91263
   R28        2.52861   0.00002  -0.00003   0.00007   0.00004   2.52865
   R29        2.03660   0.00000  -0.00002  -0.00001  -0.00004   2.03657
   R30        3.94578  -0.00036  -0.00186  -0.00174  -0.00361   3.94217
   R31        2.91548  -0.00001   0.00021  -0.00004   0.00018   2.91566
   R32        2.07290   0.00000  -0.00006   0.00003  -0.00003   2.07287
   R33        2.07250   0.00000  -0.00004   0.00000  -0.00003   2.07247
   R34        2.07013   0.00001   0.00004  -0.00001   0.00003   2.07015
   R35        2.84553  -0.00001   0.00006  -0.00009  -0.00002   2.84551
   R36        2.07969   0.00000  -0.00004   0.00001  -0.00003   2.07966
   R37        2.07988   0.00001  -0.00002   0.00003   0.00001   2.07989
   R38        2.61987   0.00001   0.00019  -0.00008   0.00012   2.61998
   R39        2.65703  -0.00003   0.00012  -0.00008   0.00005   2.65708
   R40        2.64388  -0.00002  -0.00045   0.00015  -0.00029   2.64359
   R41        2.03391   0.00001  -0.00002   0.00002   0.00000   2.03391
   R42        2.59517   0.00001   0.00037  -0.00006   0.00031   2.59548
   R43        1.91281  -0.00001   0.00002  -0.00003   0.00000   1.91280
   R44        2.52757  -0.00001  -0.00013  -0.00004  -0.00017   2.52739
   R45        2.03669  -0.00001  -0.00003  -0.00002  -0.00005   2.03664
   R46        3.76346  -0.00002   0.00266  -0.00077   0.00189   3.76536
   R47        1.85378   0.00010  -0.00001  -0.00005  -0.00004   1.85375
   R48        2.65368  -0.00058   0.00011   0.00095   0.00108   2.65476
   R49        3.60821  -0.00016   0.00088   0.00013   0.00102   3.60923
   R50        2.39324   0.00006   0.00022  -0.00009   0.00012   2.39337
   R51        2.58701   0.00004  -0.00025   0.00030   0.00006   2.58707
   R52        2.86949  -0.00004  -0.00022  -0.00002  -0.00024   2.86925
   R53        4.44422   0.00002   0.00672   0.00491   0.01162   4.45585
   R54        2.76358  -0.00010  -0.00033  -0.00006  -0.00039   2.76319
   R55        1.91419   0.00001   0.00000  -0.00001  -0.00001   1.91418
   R56        2.89817  -0.00005  -0.00033   0.00002  -0.00030   2.89788
   R57        2.07845  -0.00006   0.00007  -0.00019  -0.00012   2.07833
   R58        2.07107   0.00001  -0.00003   0.00002   0.00000   2.07107
   R59        2.41252   0.00019   0.00061   0.00002   0.00064   2.41315
   R60        2.55862  -0.00019  -0.00008  -0.00025  -0.00033   2.55828
   R61        5.16180  -0.00020  -0.00865  -0.01252  -0.02117   5.14063
   R62        1.91604   0.00002   0.00000  -0.00001  -0.00001   1.91603
   R63        2.78651   0.00001   0.00005   0.00009   0.00013   2.78664
   R64        2.06667  -0.00002   0.00003  -0.00004  -0.00001   2.06666
   R65        2.06880   0.00001   0.00005   0.00010   0.00015   2.06895
   R66        2.07093  -0.00001  -0.00009  -0.00002  -0.00011   2.07083
   R67        2.07188   0.00000   0.00001  -0.00001   0.00000   2.07188
   R68        2.06871   0.00000   0.00000   0.00001   0.00001   2.06871
   R69        2.06920   0.00000   0.00002   0.00002   0.00004   2.06924
   R70        2.08209   0.00000  -0.00008   0.00005  -0.00003   2.08206
   R71        2.07516   0.00000   0.00003  -0.00001   0.00002   2.07519
   R72        2.92157   0.00005   0.00023   0.00008   0.00030   2.92187
   R73        2.91807  -0.00002  -0.00013  -0.00005  -0.00018   2.91789
   R74        2.07965   0.00001   0.00005   0.00003   0.00008   2.07973
   R75        2.07032  -0.00002  -0.00014  -0.00007  -0.00021   2.07011
   R76        2.88250  -0.00007   0.00025  -0.00011   0.00014   2.88264
   R77        2.40671   0.00021   0.00003   0.00007   0.00009   2.40680
   R78        4.09191  -0.00020  -0.00110   0.00038  -0.00072   4.09119
   R79        2.56427   0.00011  -0.00026   0.00026   0.00000   2.56426
   R80        1.90970   0.00001   0.00001   0.00003   0.00003   1.90973
   R81        1.93941   0.00013   0.00015  -0.00007   0.00007   1.93948
   R82        2.07465   0.00000   0.00004   0.00000   0.00004   2.07468
   R83        2.07279   0.00000   0.00000   0.00000   0.00001   2.07280
   R84        2.07515   0.00000  -0.00002   0.00002   0.00000   2.07515
    A1        1.93133   0.00003   0.00050  -0.00004   0.00047   1.93180
    A2        1.93961   0.00001  -0.00010   0.00006  -0.00004   1.93957
    A3        1.93700  -0.00002  -0.00045   0.00008  -0.00037   1.93663
    A4        1.89487  -0.00002  -0.00011  -0.00006  -0.00018   1.89469
    A5        1.88109  -0.00001   0.00000   0.00000   0.00001   1.88110
    A6        1.87788   0.00000   0.00015  -0.00005   0.00010   1.87798
    A7        1.97387   0.00009   0.00105   0.00007   0.00115   1.97502
    A8        1.91200  -0.00004  -0.00039  -0.00011  -0.00050   1.91150
    A9        1.90826  -0.00001   0.00010  -0.00005   0.00003   1.90829
   A10        1.89582  -0.00004  -0.00038  -0.00010  -0.00049   1.89533
   A11        1.89959  -0.00003  -0.00030   0.00024  -0.00007   1.89952
   A12        1.87150   0.00002  -0.00013  -0.00006  -0.00019   1.87131
   A13        1.98574   0.00009   0.00090   0.00077   0.00165   1.98739
   A14        1.94470  -0.00002   0.00020  -0.00022  -0.00001   1.94469
   A15        1.92084  -0.00005  -0.00069   0.00063  -0.00007   1.92078
   A16        1.89128  -0.00002   0.00015  -0.00040  -0.00025   1.89103
   A17        1.86032  -0.00002  -0.00057  -0.00026  -0.00082   1.85950
   A18        1.85451   0.00002  -0.00008  -0.00062  -0.00070   1.85381
   A19        2.16756   0.00000   0.00005   0.00052   0.00054   2.16810
   A20        1.98267   0.00001  -0.00051  -0.00066  -0.00115   1.98152
   A21        2.13266  -0.00001   0.00048   0.00013   0.00062   2.13328
   A22        1.73631   0.00003  -0.00284  -0.00251  -0.00531   1.73100
   A23        1.93838  -0.00001   0.00127   0.00108   0.00239   1.94077
   A24        1.93996   0.00002  -0.00011   0.00026   0.00015   1.94010
   A25        1.92272  -0.00001   0.00020  -0.00012   0.00007   1.92278
   A26        1.93953  -0.00001  -0.00006  -0.00012  -0.00018   1.93935
   A27        1.88819   0.00000  -0.00024   0.00004  -0.00020   1.88800
   A28        1.88868  -0.00001   0.00018  -0.00022  -0.00003   1.88865
   A29        1.88294   0.00001   0.00003   0.00016   0.00019   1.88313
   A30        1.96491   0.00003  -0.00085   0.00010  -0.00078   1.96412
   A31        1.90404  -0.00001  -0.00025   0.00001  -0.00022   1.90382
   A32        1.90949  -0.00002   0.00039  -0.00002   0.00038   1.90987
   A33        1.90796  -0.00001   0.00031  -0.00008   0.00025   1.90820
   A34        1.91591   0.00001   0.00046   0.00001   0.00047   1.91638
   A35        1.85845   0.00000  -0.00003  -0.00003  -0.00006   1.85839
   A36        2.30701  -0.00016  -0.00135  -0.00029  -0.00169   2.30532
   A37        2.14578   0.00016   0.00128   0.00021   0.00154   2.14731
   A38        1.83019   0.00000   0.00006   0.00004   0.00010   1.83028
   A39        1.91144  -0.00002  -0.00012  -0.00011  -0.00022   1.91122
   A40        2.25814  -0.00002  -0.00017  -0.00011  -0.00029   2.25785
   A41        2.11291   0.00005   0.00026   0.00027   0.00052   2.11343
   A42        1.90013   0.00004  -0.00008   0.00014   0.00006   1.90018
   A43        2.18847   0.00000   0.00005   0.00002   0.00007   2.18855
   A44        2.19438  -0.00004   0.00003  -0.00013  -0.00010   2.19428
   A45        1.91106  -0.00003  -0.00006  -0.00018  -0.00025   1.91081
   A46        2.18394   0.00002   0.00007   0.00004   0.00011   2.18405
   A47        2.18778   0.00001   0.00000   0.00009   0.00010   2.18788
   A48        1.87192   0.00001   0.00021   0.00013   0.00034   1.87226
   A49        2.14216  -0.00014   0.00061  -0.00025   0.00028   2.14244
   A50        2.24927   0.00014  -0.00048   0.00045   0.00004   2.24931
   A51        1.94141   0.00000  -0.00014   0.00003  -0.00011   1.94130
   A52        1.94129   0.00000   0.00003   0.00005   0.00007   1.94136
   A53        1.92304   0.00000  -0.00016   0.00002  -0.00015   1.92290
   A54        1.89053   0.00000   0.00027  -0.00009   0.00018   1.89071
   A55        1.88178   0.00001  -0.00006   0.00008   0.00003   1.88181
   A56        1.88373   0.00000   0.00007  -0.00010  -0.00003   1.88370
   A57        1.97251   0.00006  -0.00037   0.00014  -0.00021   1.97230
   A58        1.90472  -0.00001   0.00004   0.00004   0.00008   1.90480
   A59        1.90491  -0.00003  -0.00012  -0.00004  -0.00017   1.90475
   A60        1.90973  -0.00002   0.00046  -0.00004   0.00042   1.91015
   A61        1.91131  -0.00001   0.00008  -0.00007   0.00000   1.91132
   A62        1.85708   0.00001  -0.00007  -0.00004  -0.00011   1.85696
   A63        2.31570  -0.00007  -0.00107  -0.00002  -0.00108   2.31462
   A64        2.13881   0.00003   0.00110  -0.00003   0.00106   2.13987
   A65        1.82867   0.00005  -0.00003   0.00006   0.00002   1.82869
   A66        1.91090  -0.00012   0.00015  -0.00025  -0.00010   1.91081
   A67        2.25526   0.00002  -0.00006   0.00002  -0.00004   2.25522
   A68        2.11696   0.00010  -0.00009   0.00023   0.00014   2.11710
   A69        1.90161   0.00005  -0.00026   0.00021  -0.00005   1.90156
   A70        2.18912   0.00002  -0.00024   0.00012  -0.00013   2.18899
   A71        2.19232  -0.00006   0.00051  -0.00031   0.00020   2.19252
   A72        1.90879  -0.00012   0.00012  -0.00030  -0.00018   1.90861
   A73        2.19287   0.00001  -0.00054   0.00014  -0.00040   2.19247
   A74        2.18138   0.00012   0.00039   0.00016   0.00055   2.18193
   A75        1.87480   0.00015   0.00002   0.00029   0.00031   1.87511
   A76        2.20392   0.00015   0.00008  -0.00100  -0.00091   2.20301
   A77        2.20332  -0.00030  -0.00014   0.00072   0.00058   2.20390
   A78        1.76307   0.00033   0.00142   0.00091   0.00231   1.76538
   A79        1.96660  -0.00036  -0.00306  -0.00193  -0.00504   1.96156
   A80        2.05250  -0.00012  -0.00303  -0.00271  -0.00576   2.04674
   A81        1.92755  -0.00040  -0.00416  -0.00480  -0.00876   1.91878
   A82        2.12856   0.00015  -0.00048   0.00001  -0.00048   2.12808
   A83        2.11656  -0.00008   0.00007   0.00021   0.00029   2.11685
   A84        2.03791  -0.00007   0.00041  -0.00019   0.00022   2.03813
   A85        2.35216  -0.00013  -0.00257  -0.00227  -0.00486   2.34730
   A86        2.13986   0.00002  -0.00054  -0.00015  -0.00069   2.13917
   A87        2.07148   0.00000   0.00049   0.00014   0.00063   2.07210
   A88        2.07040  -0.00002   0.00033   0.00004   0.00036   2.07076
   A89        1.99657  -0.00008   0.00006  -0.00017  -0.00011   1.99647
   A90        1.90345   0.00001  -0.00005  -0.00008  -0.00013   1.90331
   A91        1.90302   0.00001   0.00039   0.00001   0.00040   1.90341
   A92        1.81160   0.00004   0.00017   0.00004   0.00021   1.81181
   A93        1.93881   0.00005  -0.00028   0.00032   0.00004   1.93884
   A94        1.90706  -0.00003  -0.00032  -0.00014  -0.00046   1.90661
   A95        2.11537  -0.00015   0.00019  -0.00028  -0.00010   2.11527
   A96        2.01656   0.00006   0.00008   0.00044   0.00052   2.01708
   A97        2.14924   0.00009  -0.00024  -0.00010  -0.00034   2.14890
   A98        1.87827   0.00023  -0.00020   0.00165   0.00144   1.87972
   A99        2.06187  -0.00006   0.00006   0.00006   0.00012   2.06199
   A100       2.16009   0.00011   0.00046  -0.00018   0.00028   2.16037
   A101       2.04844  -0.00004  -0.00016   0.00038   0.00022   2.04865
   A102       1.89842  -0.00002  -0.00025  -0.00017  -0.00042   1.89800
   A103       1.91564   0.00000   0.00062   0.00034   0.00096   1.91659
   A104       1.92048   0.00000   0.00015   0.00013   0.00027   1.92075
   A105       1.89605   0.00000   0.00015   0.00003   0.00018   1.89622
   A106       1.91103   0.00002  -0.00116  -0.00024  -0.00140   1.90964
   A107       1.92188   0.00000   0.00049  -0.00009   0.00040   1.92228
   A108       1.90266  -0.00002   0.00000  -0.00020  -0.00020   1.90246
   A109       1.90757  -0.00001   0.00016   0.00008   0.00024   1.90780
   A110       1.97652   0.00001   0.00001   0.00003   0.00004   1.97656
   A111       1.87402   0.00001  -0.00014   0.00011  -0.00003   1.87399
   A112       1.89413   0.00000  -0.00013  -0.00005  -0.00018   1.89396
   A113       1.90619   0.00001   0.00009   0.00003   0.00012   1.90631
   A114       1.83719   0.00001   0.00003   0.00008   0.00011   1.83730
   A115       1.93368  -0.00002   0.00005  -0.00011  -0.00007   1.93362
   A116       1.92135   0.00001  -0.00012  -0.00003  -0.00015   1.92120
   A117       1.87777  -0.00002  -0.00020  -0.00004  -0.00024   1.87753
   A118       1.90399   0.00001  -0.00003   0.00017   0.00013   1.90413
   A119       1.98334   0.00001   0.00026  -0.00005   0.00020   1.98354
   A120       1.92046   0.00001  -0.00039  -0.00021  -0.00060   1.91986
   A121       1.92239   0.00002  -0.00004   0.00020   0.00016   1.92255
   A122       2.04150  -0.00012  -0.00036  -0.00028  -0.00064   2.04085
   A123       1.85749   0.00000   0.00010   0.00020   0.00030   1.85779
   A124       1.85457   0.00006   0.00056   0.00011   0.00067   1.85523
   A125       1.85756   0.00005   0.00021   0.00002   0.00023   1.85779
   A126       2.37786   0.00044  -0.00398  -0.00073  -0.00471   2.37315
   A127       2.08576  -0.00021   0.00040  -0.00019   0.00021   2.08597
   A128       2.07824  -0.00013  -0.00068  -0.00014  -0.00082   2.07742
   A129       2.11874   0.00033   0.00026   0.00029   0.00055   2.11929
   A130       2.10255  -0.00006  -0.00018  -0.00003  -0.00021   2.10234
   A131       2.08627   0.00006   0.00055   0.00009   0.00065   2.08692
   A132       2.08678   0.00000  -0.00052   0.00012  -0.00041   2.08637
   A133       1.93099   0.00000   0.00000  -0.00001  -0.00001   1.93098
   A134       1.93561  -0.00001  -0.00006  -0.00001  -0.00007   1.93554
   A135       1.94892  -0.00001  -0.00009  -0.00006  -0.00015   1.94877
   A136       1.88079   0.00001   0.00013   0.00004   0.00016   1.88095
   A137       1.88160   0.00000   0.00006   0.00003   0.00009   1.88169
   A138       1.88342   0.00001  -0.00003   0.00002  -0.00001   1.88341
   A139       1.75199  -0.00018  -0.00108   0.00002  -0.00105   1.75094
   A140       1.62129   0.00008  -0.00127  -0.00007  -0.00137   1.61992
   A141       1.57943  -0.00001  -0.00129  -0.00170  -0.00296   1.57647
   A142       1.71378  -0.00005  -0.00084  -0.00066  -0.00151   1.71228
   A143       2.90872   0.00011   0.00228  -0.00001   0.00229   2.91101
   A144       1.47367  -0.00012   0.00063  -0.00073  -0.00009   1.47358
   A145       1.52170   0.00008   0.00052   0.00016   0.00068   1.52238
   A146       1.53613  -0.00004   0.00015  -0.00035  -0.00023   1.53591
   A147       1.64385   0.00014  -0.00085   0.00049  -0.00035   1.64351
   A148       1.38728   0.00003   0.00173  -0.00018   0.00156   1.38885
   A149       1.59603   0.00006   0.00090   0.00116   0.00204   1.59807
   A150       1.42659  -0.00006   0.00013   0.00058   0.00072   1.42731
   A151       1.57929   0.00014   0.00185   0.00199   0.00384   1.58313
   A152       3.02879   0.00008   0.00180   0.00275   0.00461   3.03339
   A153       3.27368  -0.00010  -0.00056   0.00017  -0.00037   3.27332
   A154       3.29321  -0.00006  -0.00212  -0.00235  -0.00446   3.28874
   A155       3.19646   0.00007   0.00194   0.00150   0.00348   3.19994
   A156       3.29086   0.00008   0.00102   0.00127   0.00227   3.29313
   A157       3.24798   0.00021  -0.00024   0.00153   0.00127   3.24926
    D1        1.06372   0.00001  -0.00010   0.00065   0.00053   1.06425
    D2       -3.10204   0.00000  -0.00016   0.00049   0.00032  -3.10172
    D3       -1.05585   0.00000  -0.00049   0.00033  -0.00017  -1.05602
    D4       -1.04291   0.00001  -0.00024   0.00071   0.00047  -1.04244
    D5        1.07451   0.00000  -0.00029   0.00055   0.00026   1.07477
    D6        3.12071   0.00000  -0.00062   0.00039  -0.00024   3.12047
    D7       -3.13189   0.00001  -0.00006   0.00067   0.00061  -3.13128
    D8       -1.01447   0.00000  -0.00012   0.00051   0.00040  -1.01407
    D9        1.03172   0.00000  -0.00045   0.00035  -0.00009   1.03163
   D10       -1.21048  -0.00003  -0.00279  -0.00306  -0.00585  -1.21633
   D11        0.93388  -0.00001  -0.00177  -0.00319  -0.00494   0.92894
   D12        2.98645  -0.00003  -0.00218  -0.00369  -0.00586   2.98059
   D13        2.94618  -0.00002  -0.00272  -0.00290  -0.00562   2.94055
   D14       -1.19265   0.00000  -0.00170  -0.00302  -0.00471  -1.19737
   D15        0.85992  -0.00001  -0.00211  -0.00352  -0.00563   0.85429
   D16        0.91397   0.00000  -0.00219  -0.00291  -0.00509   0.90887
   D17        3.05833   0.00002  -0.00116  -0.00303  -0.00419   3.05414
   D18       -1.17229   0.00000  -0.00158  -0.00353  -0.00510  -1.17739
   D19       -0.39420   0.00001   0.00947   0.00920   0.01869  -0.37551
   D20        2.77308   0.00002   0.00850   0.00999   0.01851   2.79159
   D21       -2.56756  -0.00001   0.00846   0.00925   0.01772  -2.54983
   D22        0.59972   0.00000   0.00749   0.01005   0.01754   0.61727
   D23        1.72608  -0.00001   0.00876   0.01028   0.01905   1.74513
   D24       -1.38983  -0.00001   0.00779   0.01107   0.01887  -1.37095
   D25       -2.96570   0.00005   0.00597   0.00652   0.01250  -2.95320
   D26        0.14807   0.00004   0.00701   0.00565   0.01267   0.16074
   D27        3.08332  -0.00003  -0.00453  -0.00361  -0.00815   3.07517
   D28       -0.03317  -0.00002  -0.00547  -0.00283  -0.00832  -0.04149
   D29       -0.33151   0.00010  -0.00746  -0.01014  -0.01755  -0.34906
   D30       -0.20624   0.00005  -0.00140  -0.00596  -0.00736  -0.21360
   D31        1.92177  -0.00019  -0.00528  -0.00852  -0.01383   1.90794
   D32       -1.02640   0.00001   0.00046   0.00085   0.00131  -1.02510
   D33        1.09487   0.00001   0.00012   0.00083   0.00094   1.09581
   D34        3.12153  -0.00001   0.00017   0.00079   0.00096   3.12249
   D35       -3.11914   0.00001   0.00070   0.00072   0.00141  -3.11772
   D36       -0.99787   0.00000   0.00036   0.00069   0.00105  -0.99682
   D37        1.02880  -0.00001   0.00041   0.00066   0.00107   1.02987
   D38        1.07816   0.00001   0.00057   0.00067   0.00124   1.07941
   D39       -3.08375   0.00001   0.00023   0.00064   0.00088  -3.08287
   D40       -1.05709  -0.00001   0.00028   0.00061   0.00090  -1.05619
   D41       -0.03374   0.00004   0.00833   0.00835   0.01667  -0.01707
   D42        3.08230   0.00000   0.00710   0.00637   0.01347   3.09577
   D43       -2.15278   0.00004   0.00899   0.00832   0.01731  -2.13547
   D44        0.96326   0.00000   0.00776   0.00634   0.01411   0.97737
   D45        2.09789   0.00004   0.00858   0.00839   0.01697   2.11485
   D46       -1.06926   0.00000   0.00735   0.00641   0.01377  -1.05549
   D47        3.11581   0.00003  -0.00143   0.00031  -0.00112   3.11469
   D48        0.01455  -0.00004  -0.00030  -0.00120  -0.00150   0.01304
   D49       -0.00360   0.00006  -0.00039   0.00202   0.00163  -0.00196
   D50       -3.10486   0.00000   0.00074   0.00052   0.00125  -3.10361
   D51       -3.11405  -0.00005   0.00133  -0.00126   0.00008  -3.11397
   D52        0.00688   0.00000   0.00100   0.00053   0.00154   0.00841
   D53        0.00796  -0.00009   0.00037  -0.00278  -0.00241   0.00555
   D54        3.12888  -0.00003   0.00004  -0.00099  -0.00095   3.12793
   D55       -0.00213  -0.00001   0.00027  -0.00053  -0.00026  -0.00239
   D56       -2.94812  -0.00005  -0.00129  -0.00220  -0.00350  -2.95162
   D57        3.10308   0.00005  -0.00076   0.00082   0.00006   3.10314
   D58        0.15709   0.00001  -0.00232  -0.00085  -0.00318   0.15391
   D59       -0.00968   0.00008  -0.00022   0.00258   0.00236  -0.00732
   D60        3.10271   0.00004  -0.00003   0.00078   0.00075   3.10346
   D61       -3.13051   0.00003   0.00011   0.00078   0.00089  -3.12962
   D62       -0.01813  -0.00002   0.00030  -0.00102  -0.00072  -0.01884
   D63        0.00722  -0.00005  -0.00003  -0.00127  -0.00129   0.00593
   D64        2.93724  -0.00005   0.00183   0.00044   0.00225   2.93950
   D65       -3.10509   0.00000  -0.00022   0.00054   0.00032  -3.10477
   D66       -0.17506   0.00000   0.00164   0.00224   0.00387  -0.17119
   D67       -2.06432  -0.00001  -0.00735  -0.00600  -0.01332  -2.07764
   D68        1.10085  -0.00002  -0.00682  -0.00535  -0.01219   1.08867
   D69        2.74524   0.00011  -0.00774  -0.00495  -0.01270   2.73254
   D70       -0.50275  -0.00010  -0.00750  -0.00648  -0.01397  -0.51672
   D71        1.31800  -0.00004  -0.00939  -0.00799  -0.01735   1.30065
   D72       -1.80001  -0.00005  -0.00886  -0.00735  -0.01622  -1.81623
   D73       -0.15563   0.00009  -0.00978  -0.00694  -0.01673  -0.17236
   D74        2.87958  -0.00012  -0.00954  -0.00847  -0.01800   2.86157
   D75       -1.05789   0.00000  -0.00087  -0.00024  -0.00110  -1.05899
   D76        3.09621  -0.00001  -0.00124  -0.00031  -0.00155   3.09466
   D77        1.07336   0.00001  -0.00110  -0.00027  -0.00136   1.07199
   D78        1.05122   0.00000  -0.00060  -0.00030  -0.00089   1.05032
   D79       -1.07787  -0.00001  -0.00096  -0.00037  -0.00134  -1.07921
   D80       -3.10072   0.00001  -0.00083  -0.00033  -0.00115  -3.10188
   D81        3.13944   0.00000  -0.00060  -0.00038  -0.00098   3.13846
   D82        1.01035  -0.00001  -0.00097  -0.00045  -0.00143   1.00892
   D83       -1.01250   0.00000  -0.00083  -0.00041  -0.00124  -1.01374
   D84        0.04381  -0.00004  -0.00102  -0.00450  -0.00553   0.03828
   D85       -3.09767  -0.00003  -0.00208  -0.00405  -0.00614  -3.10381
   D86        2.17008  -0.00003  -0.00090  -0.00438  -0.00527   2.16481
   D87       -0.97139  -0.00001  -0.00196  -0.00393  -0.00588  -0.97728
   D88       -2.08384  -0.00004  -0.00067  -0.00450  -0.00517  -2.08902
   D89        1.05786  -0.00002  -0.00173  -0.00404  -0.00578   1.05208
   D90       -3.14069  -0.00004  -0.00077  -0.00048  -0.00125   3.14125
   D91       -0.01122  -0.00001  -0.00043  -0.00044  -0.00086  -0.01208
   D92        0.00081  -0.00005   0.00016  -0.00087  -0.00072   0.00009
   D93        3.13027  -0.00002   0.00050  -0.00083  -0.00033   3.12994
   D94        3.13884   0.00005   0.00077   0.00064   0.00142   3.14026
   D95        0.01382   0.00000   0.00039  -0.00030   0.00010   0.01392
   D96       -0.00266   0.00006  -0.00004   0.00099   0.00096  -0.00171
   D97       -3.12768   0.00001  -0.00042   0.00005  -0.00037  -3.12805
   D98        0.00137   0.00003  -0.00023   0.00045   0.00022   0.00159
   D99        3.09376   0.00002  -0.00096   0.00072  -0.00023   3.09353
   D100      -3.12923   0.00000  -0.00054   0.00041  -0.00013  -3.12935
   D101      -0.03684  -0.00001  -0.00126   0.00068  -0.00058  -0.03741
   D102       0.00365  -0.00004  -0.00011  -0.00075  -0.00086   0.00279
   D103      -3.12003  -0.00005   0.00165  -0.00077   0.00088  -3.11915
   D104       3.12863   0.00001   0.00027   0.00019   0.00046   3.12909
   D105       0.00495   0.00001   0.00202   0.00018   0.00220   0.00715
   D106      -0.00307   0.00001   0.00020   0.00019   0.00039  -0.00267
   D107      -3.09548   0.00000   0.00092  -0.00002   0.00090  -3.09458
   D108       3.12076   0.00001  -0.00155   0.00020  -0.00135   3.11941
   D109       0.02835   0.00000  -0.00084  -0.00001  -0.00085   0.02751
   D110       0.35707  -0.00002   0.00397   0.00142   0.00537   0.36245
   D111      -2.88674  -0.00002   0.00078  -0.00137  -0.00060  -2.88733
   D112       1.91883  -0.00003   0.00289  -0.00044   0.00244   1.92127
   D113      -2.93379  -0.00010   0.00295   0.00016   0.00310  -2.93068
   D114      -1.35278   0.00004   0.00477   0.00216   0.00694  -1.34584
   D115      -2.84274  -0.00001   0.00312   0.00172   0.00482  -2.83792
   D116       0.19664  -0.00001  -0.00007  -0.00108  -0.00115   0.19549
   D117      -1.28098  -0.00002   0.00204  -0.00015   0.00189  -1.27909
   D118       0.14959  -0.00009   0.00210   0.00045   0.00255   0.15214
   D119       1.73060   0.00005   0.00392   0.00245   0.00639   1.73698
   D120       0.20825  -0.00012   0.00227   0.00550   0.00778   0.21602
   D121      -1.99718   0.00000   0.00672   0.00926   0.01599  -1.98119
   D122      -0.03820   0.00004   0.00108   0.00299   0.00412  -0.03408
   D123      -3.07913   0.00004   0.00422   0.00574   0.01001  -3.06912
   D124      -1.62136   0.00004   0.00250   0.00467   0.00721  -1.61415
   D125      -3.03133   0.00012   0.00201   0.00419   0.00624  -3.02509
   D126       1.67710  -0.00001   0.00025   0.00239   0.00268   1.67977
   D127      -2.07816  -0.00003   0.00389   0.00530   0.00919  -2.06897
   D128       1.16410  -0.00002   0.00704   0.00805   0.01508   1.17918
   D129       2.62187  -0.00003   0.00532   0.00698   0.01228   2.63415
   D130       1.21190   0.00006   0.00482   0.00650   0.01131   1.22321
   D131      -0.36286  -0.00007   0.00307   0.00470   0.00774  -0.35511
   D132       0.81766   0.00006   0.00399   0.00149   0.00548   0.82314
   D133      -2.34316   0.00007   0.00365   0.00347   0.00711  -2.33604
   D134       0.10277   0.00002  -0.00321   0.00030  -0.00291   0.09986
   D135      -3.09750   0.00004   0.00244   0.00107   0.00350  -3.09400
   D136      -3.02042   0.00001  -0.00288  -0.00159  -0.00447  -3.02489
   D137       0.06249   0.00003   0.00277  -0.00083   0.00194   0.06443
   D138      -1.14974  -0.00001  -0.00120  -0.00224  -0.00344  -1.15318
   D139       0.89374  -0.00001  -0.00127  -0.00218  -0.00345   0.89029
   D140       3.02305   0.00000  -0.00104  -0.00206  -0.00310   3.01996
   D141       1.97359   0.00000  -0.00153  -0.00036  -0.00189   1.97170
   D142      -2.26612   0.00000  -0.00161  -0.00029  -0.00190  -2.26803
   D143      -0.13680   0.00001  -0.00137  -0.00018  -0.00155  -0.13835
   D144      -3.11424  -0.00009  -0.00244  -0.00144  -0.00387  -3.11811
   D145       1.41694   0.00009  -0.00147  -0.00163  -0.00310   1.41383
   D146      -1.49218  -0.00001  -0.00381  -0.00164  -0.00546  -1.49765
   D147      -0.11817  -0.00001  -0.00190  -0.00184  -0.00374  -0.12192
   D148      -1.60757   0.00002   0.00138   0.00104   0.00242  -1.60515
   D149       0.41186   0.00003   0.00158   0.00094   0.00253   0.41439
   D150       2.49302   0.00001   0.00139   0.00074   0.00213   2.49515
   D151       1.59267  -0.00001  -0.00427   0.00028  -0.00400   1.58867
   D152      -2.67109   0.00000  -0.00407   0.00018  -0.00389  -2.67498
   D153      -0.58993  -0.00002  -0.00425  -0.00003  -0.00428  -0.59421
   D154       0.71847  -0.00001  -0.00048  -0.00160  -0.00208   0.71639
   D155      -2.48917   0.00004  -0.00010  -0.00063  -0.00072  -2.48989
   D156      -1.35365   0.00000  -0.00056  -0.00144  -0.00199  -1.35564
   D157       1.72190   0.00004  -0.00018  -0.00047  -0.00064   1.72126
   D158       2.88206  -0.00002  -0.00014  -0.00145  -0.00159   2.88046
   D159      -0.32558   0.00003   0.00024  -0.00048  -0.00024  -0.32582
   D160       0.91720   0.00006   0.00259   0.00287   0.00547   0.92267
   D161      -2.15322   0.00002   0.00217   0.00180   0.00398  -2.14924
   D162       0.01039  -0.00003   0.00310   0.00091   0.00401   0.01440
   D163      -2.95525  -0.00006   0.00064  -0.00092  -0.00027  -2.95552
   D164       3.08451   0.00000   0.00350   0.00190   0.00540   3.08992
   D165       0.11888  -0.00002   0.00105   0.00007   0.00112   0.12000
   D166      -2.64990   0.00006  -0.00102   0.00048  -0.00055  -2.65044
   D167       0.50274   0.00007  -0.00166   0.00012  -0.00152   0.50122
   D168      -1.17020  -0.00007  -0.00047  -0.00030  -0.00076  -1.17096
   D169       2.09762   0.00011  -0.00108   0.00093  -0.00014   2.09748
   D170      -2.92963   0.00004  -0.00991  -0.00504  -0.01495  -2.94458
   D171      -0.85740   0.00003  -0.00952  -0.00491  -0.01443  -0.87182
   D172       1.26020   0.00003  -0.00843  -0.00472  -0.01314   1.24705
   D173       0.38666   0.00002  -0.01237  -0.00682  -0.01919   0.36747
   D174       2.45890   0.00001  -0.01198  -0.00669  -0.01867   2.44023
   D175      -1.70669   0.00001  -0.01088  -0.00650  -0.01739  -1.72408
   D176       1.07998  -0.00002  -0.00281  -0.00122  -0.00403   1.07595
   D177       3.12245   0.00000  -0.00295  -0.00098  -0.00393   3.11851
   D178      -1.03757   0.00000  -0.00297  -0.00099  -0.00397  -1.04154
   D179      -0.91959  -0.00001  -0.00276  -0.00124  -0.00400  -0.92359
   D180       1.12288   0.00001  -0.00290  -0.00100  -0.00390   1.11898
   D181      -3.03714   0.00000  -0.00292  -0.00102  -0.00393  -3.04108
   D182      -3.02936  -0.00002  -0.00274  -0.00139  -0.00413  -3.03349
   D183      -0.98690   0.00000  -0.00288  -0.00115  -0.00403  -0.99092
   D184       1.13627  -0.00001  -0.00290  -0.00116  -0.00406   1.13221
   D185      -3.06306  -0.00001  -0.00240  -0.00060  -0.00299  -3.06605
   D186      -0.97699  -0.00001  -0.00227  -0.00057  -0.00284  -0.97983
   D187       1.12430  -0.00001  -0.00241  -0.00059  -0.00300   1.12130
   D188      -1.05533   0.00001  -0.00245  -0.00042  -0.00287  -1.05819
   D189       1.03073   0.00001  -0.00232  -0.00039  -0.00271   1.02802
   D190       3.13202   0.00001  -0.00246  -0.00041  -0.00287   3.12915
   D191       1.03966   0.00000  -0.00256  -0.00039  -0.00294   1.03672
   D192       3.12572   0.00000  -0.00243  -0.00035  -0.00279   3.12293
   D193      -1.05617   0.00000  -0.00257  -0.00038  -0.00295  -1.05912
   D194      -2.60303   0.00001   0.00610   0.00054   0.00663  -2.59640
   D195       0.56992   0.00000   0.00675   0.00196   0.00871   0.57863
   D196       1.52844   0.00004   0.00642   0.00091   0.00733   1.53577
   D197      -1.58180   0.00003   0.00707   0.00233   0.00941  -1.57239
   D198      -0.44637   0.00000   0.00596   0.00062   0.00659  -0.43978
   D199       2.72658  -0.00002   0.00662   0.00205   0.00867   2.73525
   D200      -3.13133   0.00001  -0.00083   0.00138   0.00055  -3.13077
   D201      -0.02184   0.00002  -0.00152  -0.00009  -0.00160  -0.02344
   D202      -3.08057   0.00009   0.00376  -0.00005   0.00370  -3.07687
   D203      -1.33165  -0.00010   0.00270  -0.00008   0.00262  -1.32903
   D204       1.57715   0.00001   0.00494  -0.00012   0.00484   1.58199
   D205       0.18972  -0.00002   0.00317   0.00000   0.00316   0.19288
   D206      -0.01583   0.00000  -0.00028  -0.00057  -0.00085  -0.01668
   D207       2.99324   0.00003  -0.00167   0.00101  -0.00066   2.99258
   D208      -3.12545  -0.00001   0.00038   0.00089   0.00128  -3.12417
   D209      -0.11639   0.00002  -0.00100   0.00248   0.00147  -0.11491
         Item               Value     Threshold  Converged?
 Maximum Force            0.000578     0.000450     NO 
 RMS     Force            0.000079     0.000300     YES
 Maximum Displacement     0.165316     0.001800     NO 
 RMS     Displacement     0.040238     0.001200     NO 
 Predicted change in Energy=-1.521894D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.801697    1.055228    1.094994
      2          6           0       -6.170550    0.065022   -0.029617
      3          6           0       -5.170694   -1.100637   -0.163135
      4          6           0       -3.806752   -0.684549   -0.699486
      5          8           0       -3.597544    0.361637   -1.363153
      6          8           0       -2.817894   -1.576219   -0.419670
      7          6           0       -2.789768    4.697822   -1.622156
      8          6           0       -1.485707    4.788971   -2.442861
      9          6           0       -0.539296    3.655598   -2.149987
     10          6           0       -0.620302    2.578709   -1.281461
     11          7           0        0.690517    3.492456   -2.813574
     12          6           0        1.299311    2.350804   -2.347702
     13          7           0        0.526658    1.781837   -1.415069
     14          6           0        4.240481    3.634858    2.601773
     15          6           0        4.650731    2.156928    2.768995
     16          6           0        3.779114    1.211945    1.984987
     17          6           0        2.714700    1.415318    1.120194
     18          7           0        3.945785   -0.183587    2.026578
     19          6           0        3.006458   -0.769427    1.213640
     20          7           0        2.251059    0.181043    0.652641
     21          1           0       -4.822835    1.512821    0.902944
     22          1           0       -5.766694    0.550668    2.071881
     23          1           0       -6.541212    1.862928    1.165021
     24          1           0       -7.170144   -0.350665    0.160290
     25          1           0       -6.218273    0.601902   -0.985131
     26          1           0       -5.022964   -1.613985    0.795849
     27          1           0       -5.563875   -1.857377   -0.859603
     28          1           0       -3.316875    3.757028   -1.819881
     29          1           0       -3.458725    5.525670   -1.882658
     30          1           0       -2.584429    4.756168   -0.546083
     31          1           0       -1.734533    4.788078   -3.515030
     32          1           0       -0.990619    5.750605   -2.238014
     33          1           0       -1.414132    2.302360   -0.608236
     34          1           0        1.056277    4.107076   -3.529712
     35          1           0        2.238888    1.959947   -2.702491
     36          1           0        4.312330    3.950868    1.553821
     37          1           0        3.211720    3.802502    2.942806
     38          1           0        4.900752    4.279363    3.192305
     39          1           0        4.612669    1.890460    3.836080
     40          1           0        5.698862    2.035807    2.455722
     41          1           0        2.252739    2.338257    0.814914
     42          1           0        4.637320   -0.675627    2.578165
     43          1           0        2.880185   -1.829052    1.062701
     44          8           0       -0.759514   -0.808428   -1.580108
     45          1           0       -1.169332   -0.129272   -2.157240
     46          1           0       -1.880056   -1.277020   -0.874145
     47          6           0        2.996695   -1.755735   -2.380022
     48          8           0        2.328010   -0.706201   -2.144651
     49          7           0        2.408909   -2.990740   -2.439017
     50          6           0        0.961001   -3.177961   -2.357816
     51          6           0        0.431982   -3.416623   -0.938389
     52          8           0        0.884094   -2.755105    0.055936
     53          7           0       -0.583989   -4.305379   -0.835202
     54          1           0        0.460869   -2.250142   -2.671811
     55          1           0        0.667163   -3.992014   -3.030211
     56          1           0        2.995866   -3.802544   -2.589025
     57          1           0       -0.913524   -4.755462   -1.681881
     58          6           0       -1.377187   -4.505085    0.391775
     59          1           0       -1.987083   -5.405112    0.273435
     60          1           0       -0.708470   -4.645386    1.247235
     61          1           0       -2.030696   -3.641934    0.561333
     62          6           0        4.492622   -1.697358   -2.633304
     63          1           0        4.675127   -1.160744   -3.571821
     64          1           0        4.973458   -1.127206   -1.831975
     65          1           0        4.958296   -2.686030   -2.701814
     66          6           0       -1.772242   -0.272391    4.656180
     67          1           0       -1.899790   -1.361680    4.761519
     68          1           0       -2.604676    0.171923    5.217922
     69          6           0       -1.923889    0.157542    3.178732
     70          1           0       -2.933698   -0.088514    2.816865
     71          1           0       -1.818626    1.244243    3.089165
     72          8           0       -0.595443    0.217309    1.155092
     73          6           0       -0.949391   -0.454664    2.177488
     74          7           0       -0.509027   -1.722399    2.378093
     75          1           0       -0.811136   -2.247640    3.186881
     76          1           0        0.039384   -2.189708    1.647191
     77          6           0       -0.438206    0.169401    5.295993
     78          1           0       -0.337210    1.262173    5.264670
     79          1           0       -0.386184   -0.141630    6.346561
     80          1           0        0.425005   -0.262871    4.772656
     81         29           0        0.692460   -0.110969   -0.553889
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0945375      0.0758279      0.0704348
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5078.4032456440 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33488 LenP2D=  120970.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.46D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994    0.000788    0.000644   -0.003256 Ang=   0.39 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48829174     A.U. after   18 cycles
            NFock= 18  Conv=0.23D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33488 LenP2D=  120970.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000003970   -0.000000947   -0.000007318
      3        6           0.000020775   -0.000017883   -0.000055249
      4        6          -0.000150010    0.000134797    0.000307331
      5        8           0.000167450    0.000023452   -0.000005301
      6        8           0.000294564   -0.000033776   -0.000059673
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000058677    0.000055577    0.000021583
      9        6          -0.000105512    0.000008365   -0.000078527
     10        6           0.000158420    0.000094585   -0.000032969
     11        7           0.000051210   -0.000080067    0.000121458
     12        6           0.000037241   -0.000064469   -0.000068815
     13        7          -0.000380925    0.000262580    0.000039595
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000051108   -0.000017318   -0.000027270
     16        6          -0.000009113    0.000086486   -0.000109864
     17        6           0.000004967   -0.000056306   -0.000000814
     18        7          -0.000011750   -0.000202924    0.000006855
     19        6           0.000112708    0.000200713    0.000080986
     20        7          -0.000000285   -0.000279599   -0.000175476
     21        1           0.000011362    0.000006801    0.000003034
     22        1          -0.000009208   -0.000009106    0.000003082
     23        1           0.000005193   -0.000014813    0.000013428
     24        1          -0.000011477    0.000001011   -0.000001423
     25        1          -0.000001301   -0.000010683    0.000000057
     26        1          -0.000011013   -0.000003028    0.000004706
     27        1           0.000015958    0.000020348    0.000010412
     28        1          -0.000000178    0.000007266    0.000025740
     29        1          -0.000024693    0.000000145   -0.000007704
     30        1          -0.000001092    0.000015494    0.000016650
     31        1          -0.000004851    0.000006724   -0.000013402
     32        1          -0.000000578   -0.000014520    0.000003809
     33        1           0.000017017   -0.000032059    0.000075633
     34        1          -0.000031501   -0.000002521    0.000009026
     35        1           0.000007204    0.000001956   -0.000018689
     36        1           0.000018709   -0.000004018   -0.000010777
     37        1           0.000005390   -0.000007988   -0.000000559
     38        1           0.000011302    0.000001636    0.000007467
     39        1           0.000029319   -0.000007933    0.000010680
     40        1          -0.000014681    0.000021374    0.000016327
     41        1          -0.000014186   -0.000012106    0.000030595
     42        1           0.000026755    0.000045862   -0.000028778
     43        1          -0.000055313   -0.000015603   -0.000043195
     44        8           0.001014993    0.000325781    0.000631494
     45        1          -0.000769477   -0.000203681   -0.000407063
     46        1          -0.000653115   -0.000259923   -0.000277305
     47        6           0.000067103   -0.000150747    0.000351972
     48        8          -0.000184803   -0.000070438   -0.000027439
     49        7           0.000049986    0.000127761    0.000009821
     50        6          -0.000011091   -0.000042246   -0.000030117
     51        6           0.000132876    0.000366941    0.000105479
     52        8          -0.000009671   -0.000394658   -0.000290256
     53        7          -0.000181363   -0.000124675    0.000008245
     54        1          -0.000050351    0.000078728    0.000003747
     55        1          -0.000007358   -0.000002414   -0.000033527
     56        1          -0.000007583    0.000000151   -0.000029987
     57        1           0.000060293   -0.000100509   -0.000036148
     58        6           0.000116798    0.000073685   -0.000016344
     59        1          -0.000085828    0.000035403    0.000011841
     60        1          -0.000018911   -0.000045968    0.000009484
     61        1          -0.000021970   -0.000010809   -0.000022321
     62        6          -0.000019232    0.000010936   -0.000099465
     63        1          -0.000022147   -0.000000669   -0.000014483
     64        1           0.000042947    0.000010263    0.000015504
     65        1           0.000001803   -0.000003085   -0.000014234
     66        6          -0.000034255    0.000034481    0.000088161
     67        1          -0.000001696    0.000016804   -0.000029144
     68        1           0.000004352   -0.000001792   -0.000015924
     69        6          -0.000076973   -0.000124381   -0.000092271
     70        1          -0.000028000    0.000026091   -0.000024771
     71        1          -0.000004484   -0.000003823    0.000007500
     72        8          -0.000420265    0.000064646    0.000009858
     73        6           0.000447090   -0.000069596    0.000003008
     74        7          -0.000012253    0.000189742    0.000202828
     75        1           0.000001853   -0.000047067    0.000050169
     76        1          -0.000015305    0.000029640   -0.000085687
     77        6          -0.000000646   -0.000011209   -0.000010167
     78        1          -0.000002848    0.000000555   -0.000000721
     79        1           0.000000158   -0.000003017   -0.000002868
     80        1          -0.000000925   -0.000003849   -0.000008146
     81       29           0.000502898    0.000144381    0.000045389
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001014993 RMS     0.000147232

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000934650 RMS     0.000084579
 Search for a local minimum.
 Step number  20 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16   17   18   19
                                                     20
 DE= -2.02D-05 DEPred=-1.52D-05 R= 1.33D+00
 TightC=F SS=  1.41D+00  RLast= 1.14D-01 DXNew= 9.9605D-01 3.4282D-01
 Trust test= 1.33D+00 RLast= 1.14D-01 DXMaxT set to 5.92D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00061   0.00228   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00234   0.00298   0.00398   0.00454   0.00529
     Eigenvalues ---    0.00549   0.00583   0.00693   0.00753   0.00887
     Eigenvalues ---    0.00935   0.01032   0.01132   0.01194   0.01254
     Eigenvalues ---    0.01303   0.01416   0.01440   0.01475   0.01572
     Eigenvalues ---    0.01613   0.01676   0.01823   0.01834   0.01835
     Eigenvalues ---    0.01923   0.01987   0.02008   0.02093   0.02189
     Eigenvalues ---    0.02265   0.02276   0.02285   0.02413   0.02505
     Eigenvalues ---    0.02584   0.02723   0.02833   0.03046   0.03181
     Eigenvalues ---    0.03239   0.03305   0.03478   0.03602   0.03656
     Eigenvalues ---    0.03912   0.03978   0.04133   0.04288   0.04518
     Eigenvalues ---    0.04702   0.04738   0.04860   0.05081   0.05146
     Eigenvalues ---    0.05189   0.05364   0.05378   0.05393   0.05407
     Eigenvalues ---    0.05428   0.05436   0.05474   0.05476   0.05527
     Eigenvalues ---    0.05528   0.05839   0.06373   0.06837   0.06931
     Eigenvalues ---    0.07253   0.07477   0.07493   0.07618   0.08177
     Eigenvalues ---    0.08350   0.08496   0.08740   0.09063   0.09366
     Eigenvalues ---    0.09433   0.09574   0.09807   0.10074   0.10144
     Eigenvalues ---    0.10226   0.10752   0.10951   0.11550   0.12099
     Eigenvalues ---    0.12325   0.12386   0.12860   0.12916   0.13138
     Eigenvalues ---    0.13342   0.13626   0.13886   0.14771   0.15405
     Eigenvalues ---    0.15867   0.15928   0.15984   0.15986   0.15989
     Eigenvalues ---    0.15993   0.15997   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16005
     Eigenvalues ---    0.16008   0.16019   0.16029   0.16034   0.16066
     Eigenvalues ---    0.16085   0.16311   0.16347   0.16986   0.19123
     Eigenvalues ---    0.20057   0.21127   0.21886   0.21903   0.21949
     Eigenvalues ---    0.22026   0.22244   0.22392   0.22682   0.22791
     Eigenvalues ---    0.22906   0.23168   0.23496   0.24025   0.24365
     Eigenvalues ---    0.24723   0.24821   0.24984   0.25056   0.25283
     Eigenvalues ---    0.25849   0.27048   0.27968   0.28099   0.28139
     Eigenvalues ---    0.28166   0.28217   0.28274   0.28548   0.29553
     Eigenvalues ---    0.30105   0.30742   0.31081   0.31749   0.31771
     Eigenvalues ---    0.33514   0.33588   0.33612   0.33624   0.33632
     Eigenvalues ---    0.33636   0.33639   0.33675   0.33752   0.33862
     Eigenvalues ---    0.33900   0.33908   0.33924   0.33949   0.33961
     Eigenvalues ---    0.33968   0.34011   0.34022   0.34030   0.34046
     Eigenvalues ---    0.34064   0.34106   0.34108   0.34151   0.34164
     Eigenvalues ---    0.34171   0.34183   0.34210   0.34276   0.34277
     Eigenvalues ---    0.34366   0.34424   0.35082   0.35283   0.36272
     Eigenvalues ---    0.36316   0.36381   0.36424   0.39455   0.39531
     Eigenvalues ---    0.42483   0.42635   0.44059   0.45293   0.45429
     Eigenvalues ---    0.45481   0.45607   0.45619   0.45793   0.45898
     Eigenvalues ---    0.49187   0.49326   0.49410   0.49833   0.53231
     Eigenvalues ---    0.54032   0.55047   0.55168   0.55486   0.62575
     Eigenvalues ---    0.72233   0.74443   0.75566   0.818801000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-6.95713280D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.52324    0.01246   -0.79108   -0.10629    0.36166
 Iteration  1 RMS(Cart)=  0.03981806 RMS(Int)=  0.00009749
 Iteration  2 RMS(Cart)=  0.00028066 RMS(Int)=  0.00001682
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00001682
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383  -0.00001   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296  -0.00004   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00002   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00000   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00005   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00002   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00008   0.00000   0.00000   0.00000  -8.49537
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    R2        2.07392  -0.00001  -0.00003   0.00000  -0.00005   2.07387
    R3        2.07880   0.00000  -0.00003  -0.00001  -0.00003   2.07877
    R4        2.07368   0.00002   0.00001   0.00002   0.00002   2.07370
    R5        2.91306  -0.00001   0.00013  -0.00040  -0.00026   2.91280
    R6        2.07702  -0.00001   0.00009   0.00000   0.00009   2.07711
    R7        2.07313   0.00001   0.00002   0.00001   0.00004   2.07317
    R8        2.87905   0.00001   0.00016   0.00004   0.00019   2.87924
    R9        2.07440   0.00000   0.00002   0.00015   0.00017   2.07457
   R10        2.08069   0.00001  -0.00005   0.00000  -0.00005   2.08063
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   R12        2.57115  -0.00024  -0.00056  -0.00013  -0.00069   2.57045
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   R14        2.04894   0.00017   0.00161  -0.00075   0.00087   2.04981
   R15        2.91682  -0.00001   0.00021  -0.00005   0.00019   2.91701
   R16        2.07184   0.00000   0.00000   0.00002   0.00000   2.07184
   R17        2.07069  -0.00001   0.00002  -0.00001   0.00003   2.07072
   R18        2.07311   0.00002  -0.00005   0.00002  -0.00004   2.07307
   R19        2.84465   0.00000  -0.00005   0.00005  -0.00001   2.84465
   R20        2.07995   0.00001   0.00004   0.00003   0.00006   2.08002
   R21        2.08026   0.00001  -0.00008   0.00002  -0.00006   2.08020
   R22        2.61888   0.00001   0.00018   0.00002   0.00017   2.61905
   R23        2.65868  -0.00006  -0.00023   0.00000  -0.00021   2.65847
   R24        2.65126   0.00008  -0.00032   0.00018  -0.00017   2.65109
   R25        2.03509   0.00005  -0.00003   0.00011   0.00008   2.03517
   R26        2.59866   0.00001   0.00009  -0.00004   0.00007   2.59873
   R27        1.91263   0.00001   0.00001   0.00000   0.00002   1.91265
   R28        2.52865   0.00004   0.00005   0.00004   0.00009   2.52874
   R29        2.03657   0.00000  -0.00003  -0.00001  -0.00004   2.03653
   R30        3.94217  -0.00023  -0.00381  -0.00118  -0.00501   3.93716
   R31        2.91566  -0.00004   0.00018  -0.00012   0.00006   2.91572
   R32        2.07287   0.00001  -0.00002   0.00001  -0.00001   2.07286
   R33        2.07247   0.00001  -0.00003   0.00001  -0.00002   2.07245
   R34        2.07015   0.00000   0.00002   0.00000   0.00002   2.07018
   R35        2.84551  -0.00003  -0.00001  -0.00007  -0.00008   2.84544
   R36        2.07966   0.00001  -0.00003   0.00003   0.00000   2.07967
   R37        2.07989   0.00001   0.00003  -0.00001   0.00002   2.07991
   R38        2.61998  -0.00004   0.00020  -0.00004   0.00016   2.62015
   R39        2.65708  -0.00009  -0.00011  -0.00005  -0.00016   2.65691
   R40        2.64359   0.00003  -0.00043   0.00006  -0.00036   2.64323
   R41        2.03391   0.00000  -0.00003   0.00001  -0.00002   2.03389
   R42        2.59548  -0.00003   0.00046  -0.00008   0.00037   2.59585
   R43        1.91280  -0.00001  -0.00001   0.00001   0.00000   1.91281
   R44        2.52739   0.00003  -0.00020   0.00005  -0.00015   2.52724
   R45        2.03664  -0.00002  -0.00007  -0.00001  -0.00009   2.03655
   R46        3.76536  -0.00019   0.00236  -0.00065   0.00172   3.76707
   R47        1.85375   0.00006   0.00008  -0.00011  -0.00001   1.85374
   R48        2.65476  -0.00057  -0.00291   0.00065  -0.00225   2.65252
   R49        3.60923  -0.00013   0.00072   0.00045   0.00116   3.61039
   R50        2.39337  -0.00008   0.00016  -0.00015   0.00000   2.39337
   R51        2.58707   0.00012  -0.00015   0.00028   0.00013   2.58720
   R52        2.86925   0.00002  -0.00022   0.00002  -0.00020   2.86905
   R53        4.45585  -0.00002   0.00578   0.00599   0.01177   4.46762
   R54        2.76319  -0.00005  -0.00041  -0.00008  -0.00048   2.76271
   R55        1.91418   0.00001  -0.00001   0.00000  -0.00001   1.91417
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   R57        2.07833  -0.00009  -0.00011  -0.00022  -0.00033   2.07800
   R58        2.07107   0.00002   0.00001   0.00000   0.00001   2.07108
   R59        2.41315   0.00004   0.00066   0.00008   0.00073   2.41389
   R60        2.55828  -0.00021  -0.00035  -0.00022  -0.00058   2.55771
   R61        5.14063  -0.00019  -0.01322  -0.01448  -0.02770   5.11294
   R62        1.91603   0.00001   0.00002   0.00000   0.00002   1.91605
   R63        2.78664  -0.00001   0.00007   0.00005   0.00012   2.78676
   R64        2.06666  -0.00002   0.00002  -0.00006  -0.00003   2.06663
   R65        2.06895   0.00001   0.00004   0.00009   0.00012   2.06908
   R66        2.07083  -0.00001  -0.00008  -0.00001  -0.00009   2.07074
   R67        2.07188   0.00002   0.00002   0.00001   0.00003   2.07191
   R68        2.06871  -0.00001  -0.00001   0.00000  -0.00001   2.06870
   R69        2.06924   0.00000   0.00003   0.00000   0.00004   2.06928
   R70        2.08206   0.00001  -0.00002  -0.00002  -0.00004   2.08202
   R71        2.07519   0.00000   0.00002  -0.00001   0.00001   2.07520
   R72        2.92187   0.00003   0.00039   0.00011   0.00049   2.92236
   R73        2.91789   0.00000  -0.00015  -0.00006  -0.00021   2.91768
   R74        2.07973  -0.00001   0.00002   0.00004   0.00006   2.07979
   R75        2.07011   0.00000  -0.00019  -0.00004  -0.00023   2.06988
   R76        2.88264  -0.00012   0.00006  -0.00003   0.00003   2.88267
   R77        2.40680   0.00016   0.00016  -0.00009   0.00007   2.40687
   R78        4.09119  -0.00002  -0.00255   0.00075  -0.00180   4.08939
   R79        2.56426   0.00019  -0.00023   0.00037   0.00014   2.56440
   R80        1.90973   0.00001   0.00007  -0.00006   0.00001   1.90974
   R81        1.93948   0.00008   0.00016  -0.00008   0.00007   1.93955
   R82        2.07468   0.00000   0.00004   0.00000   0.00004   2.07472
   R83        2.07280   0.00000   0.00000   0.00000   0.00000   2.07280
   R84        2.07515   0.00000  -0.00001   0.00001   0.00000   2.07515
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    A2        1.93957   0.00001  -0.00006   0.00004  -0.00002   1.93954
    A3        1.93663   0.00002  -0.00047   0.00009  -0.00037   1.93626
    A4        1.89469  -0.00001  -0.00016  -0.00003  -0.00020   1.89449
    A5        1.88110  -0.00001  -0.00005   0.00001  -0.00003   1.88107
    A6        1.87798  -0.00001   0.00012  -0.00004   0.00007   1.87805
    A7        1.97502  -0.00001   0.00126  -0.00022   0.00104   1.97607
    A8        1.91150   0.00000  -0.00059   0.00008  -0.00049   1.91101
    A9        1.90829   0.00000   0.00017  -0.00011   0.00004   1.90833
   A10        1.89533   0.00000  -0.00055   0.00013  -0.00043   1.89490
   A11        1.89952   0.00001  -0.00024   0.00013  -0.00011   1.89941
   A12        1.87131   0.00000  -0.00012   0.00001  -0.00012   1.87120
   A13        1.98739   0.00005   0.00099   0.00066   0.00160   1.98899
   A14        1.94469  -0.00001   0.00016  -0.00029  -0.00011   1.94459
   A15        1.92078  -0.00001  -0.00081   0.00074  -0.00007   1.92070
   A16        1.89103  -0.00002   0.00021  -0.00043  -0.00022   1.89081
   A17        1.85950   0.00000  -0.00060  -0.00014  -0.00072   1.85878
   A18        1.85381   0.00000  -0.00004  -0.00062  -0.00067   1.85314
   A19        2.16810   0.00004  -0.00021   0.00066   0.00040   2.16849
   A20        1.98152   0.00002  -0.00023  -0.00077  -0.00097   1.98055
   A21        2.13328  -0.00006   0.00047   0.00008   0.00058   2.13385
   A22        1.73100   0.00004  -0.00312  -0.00295  -0.00601   1.72499
   A23        1.94077   0.00000   0.00164   0.00095   0.00262   1.94339
   A24        1.94010   0.00003   0.00007   0.00015   0.00022   1.94032
   A25        1.92278  -0.00003  -0.00003   0.00002  -0.00002   1.92276
   A26        1.93935   0.00000  -0.00010  -0.00010  -0.00021   1.93915
   A27        1.88800   0.00001  -0.00014   0.00002  -0.00011   1.88789
   A28        1.88865  -0.00002   0.00010  -0.00024  -0.00012   1.88852
   A29        1.88313   0.00001   0.00009   0.00016   0.00025   1.88338
   A30        1.96412   0.00006  -0.00077   0.00016  -0.00065   1.96348
   A31        1.90382   0.00001  -0.00016  -0.00001  -0.00016   1.90366
   A32        1.90987  -0.00004   0.00027  -0.00005   0.00023   1.91010
   A33        1.90820  -0.00003   0.00028  -0.00001   0.00028   1.90848
   A34        1.91638  -0.00001   0.00046  -0.00005   0.00043   1.91681
   A35        1.85839   0.00001  -0.00005  -0.00006  -0.00011   1.85829
   A36        2.30532  -0.00003  -0.00178  -0.00008  -0.00191   2.30342
   A37        2.14731   0.00000   0.00168  -0.00005   0.00169   2.14900
   A38        1.83028   0.00003   0.00007   0.00013   0.00020   1.83048
   A39        1.91122  -0.00002  -0.00014  -0.00017  -0.00029   1.91093
   A40        2.25785   0.00000  -0.00033  -0.00001  -0.00035   2.25751
   A41        2.11343   0.00003   0.00048   0.00017   0.00065   2.11408
   A42        1.90018   0.00002   0.00003  -0.00002   0.00000   1.90018
   A43        2.18855   0.00001   0.00012   0.00008   0.00020   2.18874
   A44        2.19428  -0.00003  -0.00015  -0.00006  -0.00021   2.19407
   A45        1.91081  -0.00001  -0.00017  -0.00001  -0.00020   1.91061
   A46        2.18405   0.00000   0.00010  -0.00004   0.00007   2.18412
   A47        2.18788   0.00001   0.00008   0.00006   0.00015   2.18802
   A48        1.87226  -0.00002   0.00021   0.00006   0.00028   1.87254
   A49        2.14244  -0.00025  -0.00010  -0.00060  -0.00080   2.14164
   A50        2.24931   0.00027   0.00026   0.00089   0.00124   2.25055
   A51        1.94130   0.00001  -0.00011   0.00010  -0.00002   1.94128
   A52        1.94136   0.00000   0.00007  -0.00004   0.00003   1.94139
   A53        1.92290   0.00000  -0.00015   0.00001  -0.00014   1.92276
   A54        1.89071  -0.00001   0.00019  -0.00007   0.00012   1.89083
   A55        1.88181   0.00000   0.00001   0.00012   0.00013   1.88194
   A56        1.88370  -0.00001   0.00000  -0.00012  -0.00012   1.88358
   A57        1.97230   0.00005  -0.00018   0.00000  -0.00017   1.97213
   A58        1.90480  -0.00001   0.00007  -0.00012  -0.00006   1.90475
   A59        1.90475  -0.00002  -0.00022   0.00016  -0.00006   1.90468
   A60        1.91015  -0.00002   0.00043  -0.00011   0.00032   1.91047
   A61        1.91132  -0.00001   0.00005   0.00004   0.00010   1.91141
   A62        1.85696   0.00001  -0.00015   0.00003  -0.00013   1.85683
   A63        2.31462   0.00003  -0.00112   0.00003  -0.00109   2.31354
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   A68        2.11710   0.00007   0.00017   0.00014   0.00031   2.11741
   A69        1.90156   0.00005  -0.00004  -0.00007  -0.00012   1.90145
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   A91        1.90341   0.00000   0.00045   0.00001   0.00046   1.90387
   A92        1.81181   0.00001   0.00052  -0.00014   0.00038   1.81219
   A93        1.93884   0.00007   0.00006   0.00024   0.00029   1.93914
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   A98        1.87972   0.00030   0.00049   0.00217   0.00266   1.88238
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   A118       1.90413   0.00002   0.00009   0.00009   0.00018   1.90431
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   A135       1.94877  -0.00001  -0.00012  -0.00006  -0.00018   1.94860
   A136       1.88095   0.00000   0.00013   0.00006   0.00019   1.88114
   A137       1.88169   0.00000   0.00009  -0.00004   0.00005   1.88173
   A138       1.88341   0.00000  -0.00002   0.00005   0.00003   1.88345
   A139       1.75094  -0.00020  -0.00187  -0.00033  -0.00219   1.74875
   A140       1.61992   0.00008  -0.00036  -0.00061  -0.00100   1.61893
   A141       1.57647   0.00000  -0.00146  -0.00149  -0.00292   1.57355
   A142       1.71228  -0.00005  -0.00118  -0.00029  -0.00150   1.71078
   A143       2.91101   0.00013   0.00217   0.00087   0.00306   2.91407
   A144       1.47358  -0.00016  -0.00058  -0.00098  -0.00156   1.47201
   A145       1.52238   0.00013   0.00098   0.00052   0.00149   1.52387
   A146       1.53591  -0.00001  -0.00090  -0.00049  -0.00141   1.53449
   A147       1.64351   0.00017   0.00064   0.00066   0.00131   1.64482
   A148       1.38885  -0.00001   0.00120   0.00032   0.00153   1.39038
   A149       1.59807   0.00003   0.00177   0.00138   0.00314   1.60121
   A150       1.42731  -0.00006   0.00002   0.00077   0.00079   1.42809
   A151       1.58313   0.00014   0.00279   0.00127   0.00406   1.58719
   A152       3.03339   0.00016   0.00245   0.00417   0.00667   3.04006
   A153       3.27332  -0.00007  -0.00090   0.00018  -0.00069   3.27262
   A154       3.28874  -0.00006  -0.00264  -0.00178  -0.00441   3.28433
   A155       3.19994   0.00004   0.00160   0.00109   0.00269   3.20263
   A156       3.29313   0.00008   0.00146   0.00090   0.00234   3.29547
   A157       3.24926   0.00021   0.00226   0.00187   0.00411   3.25337
    D1        1.06425   0.00001   0.00120  -0.00015   0.00104   1.06529
    D2       -3.10172  -0.00001   0.00093  -0.00008   0.00084  -3.10088
    D3       -1.05602   0.00000   0.00054  -0.00009   0.00044  -1.05558
    D4       -1.04244   0.00001   0.00103  -0.00008   0.00094  -1.04150
    D5        1.07477   0.00000   0.00076  -0.00002   0.00075   1.07552
    D6        3.12047   0.00000   0.00037  -0.00002   0.00034   3.12082
    D7       -3.13128   0.00001   0.00123  -0.00013   0.00111  -3.13017
    D8       -1.01407   0.00000   0.00096  -0.00006   0.00092  -1.01315
    D9        1.03163   0.00000   0.00057  -0.00007   0.00052   1.03215
   D10       -1.21633  -0.00001  -0.00532  -0.00072  -0.00603  -1.22236
   D11        0.92894  -0.00001  -0.00418  -0.00103  -0.00519   0.92375
   D12        2.98059  -0.00002  -0.00465  -0.00150  -0.00613   2.97447
   D13        2.94055   0.00000  -0.00502  -0.00077  -0.00579   2.93477
   D14       -1.19737   0.00000  -0.00388  -0.00107  -0.00495  -1.20232
   D15        0.85429  -0.00001  -0.00434  -0.00155  -0.00589   0.84840
   D16        0.90887   0.00000  -0.00445  -0.00092  -0.00536   0.90351
   D17        3.05414   0.00000  -0.00330  -0.00122  -0.00452   3.04962
   D18       -1.17739  -0.00002  -0.00377  -0.00170  -0.00546  -1.18285
   D19       -0.37551  -0.00002   0.00865   0.00795   0.01662  -0.35889
   D20        2.79159   0.00003   0.00742   0.00906   0.01649   2.80808
   D21       -2.54983  -0.00003   0.00759   0.00819   0.01579  -2.53404
   D22        0.61727   0.00002   0.00635   0.00930   0.01566   0.63293
   D23        1.74513  -0.00002   0.00783   0.00918   0.01702   1.76215
   D24       -1.37095   0.00003   0.00660   0.01029   0.01689  -1.35407
   D25       -2.95320   0.00005   0.00431   0.00661   0.01091  -2.94229
   D26        0.16074   0.00000   0.00563   0.00540   0.01103   0.17178
   D27        3.07517  -0.00003  -0.00362  -0.00399  -0.00761   3.06757
   D28       -0.04149   0.00002  -0.00481  -0.00292  -0.00774  -0.04922
   D29       -0.34906   0.00008  -0.00512  -0.00986  -0.01493  -0.36399
   D30       -0.21360   0.00000  -0.00089  -0.00625  -0.00711  -0.22071
   D31        1.90794  -0.00011  -0.00660  -0.00730  -0.01393   1.89401
   D32       -1.02510   0.00000   0.00060   0.00080   0.00140  -1.02370
   D33        1.09581   0.00001   0.00034   0.00089   0.00121   1.09702
   D34        3.12249   0.00000   0.00035   0.00078   0.00113   3.12362
   D35       -3.11772  -0.00001   0.00075   0.00066   0.00141  -3.11631
   D36       -0.99682   0.00000   0.00048   0.00075   0.00123  -0.99559
   D37        1.02987  -0.00001   0.00049   0.00065   0.00114   1.03101
   D38        1.07941   0.00000   0.00072   0.00052   0.00125   1.08066
   D39       -3.08287   0.00000   0.00045   0.00061   0.00106  -3.08181
   D40       -1.05619   0.00000   0.00046   0.00050   0.00098  -1.05521
   D41       -0.01707   0.00002   0.01000   0.00793   0.01793   0.00086
   D42        3.09577   0.00004   0.00854   0.00809   0.01663   3.11240
   D43       -2.13547  -0.00001   0.01052   0.00784   0.01836  -2.11711
   D44        0.97737   0.00001   0.00905   0.00800   0.01706   0.99443
   D45        2.11485   0.00000   0.01015   0.00794   0.01809   2.13294
   D46       -1.05549   0.00003   0.00868   0.00811   0.01678  -1.03871
   D47        3.11469   0.00002  -0.00147  -0.00038  -0.00185   3.11284
   D48        0.01304  -0.00004  -0.00197  -0.00032  -0.00229   0.01076
   D49       -0.00196   0.00000  -0.00022  -0.00052  -0.00075  -0.00271
   D50       -3.10361  -0.00006  -0.00072  -0.00046  -0.00118  -3.10479
   D51       -3.11397   0.00001   0.00151   0.00082   0.00234  -3.11163
   D52        0.00841   0.00000   0.00115   0.00045   0.00160   0.01001
   D53        0.00555   0.00002   0.00036   0.00094   0.00130   0.00685
   D54        3.12793   0.00001  -0.00001   0.00057   0.00056   3.12849
   D55       -0.00239  -0.00002   0.00001  -0.00010  -0.00008  -0.00247
   D56       -2.95162  -0.00008  -0.00186  -0.00197  -0.00383  -2.95545
   D57        3.10314   0.00003   0.00044  -0.00015   0.00029   3.10343
   D58        0.15391  -0.00002  -0.00143  -0.00203  -0.00346   0.15045
   D59       -0.00732  -0.00004  -0.00036  -0.00105  -0.00141  -0.00873
   D60        3.10346  -0.00002  -0.00021  -0.00071  -0.00092   3.10254
   D61       -3.12962  -0.00003   0.00000  -0.00068  -0.00068  -3.13029
   D62       -0.01884   0.00000   0.00015  -0.00034  -0.00019  -0.01903
   D63        0.00593   0.00004   0.00022   0.00070   0.00092   0.00684
   D64        2.93950   0.00001   0.00217   0.00250   0.00466   2.94416
   D65       -3.10477   0.00002   0.00006   0.00037   0.00043  -3.10434
   D66       -0.17119  -0.00001   0.00202   0.00217   0.00418  -0.16702
   D67       -2.07764  -0.00001  -0.00841  -0.00501  -0.01340  -2.09104
   D68        1.08867  -0.00003  -0.00814  -0.00433  -0.01248   1.07619
   D69        2.73254   0.00015  -0.00756  -0.00375  -0.01132   2.72122
   D70       -0.51672  -0.00006  -0.00982  -0.00561  -0.01543  -0.53214
   D71        1.30065  -0.00002  -0.01068  -0.00717  -0.01783   1.28282
   D72       -1.81623  -0.00004  -0.01041  -0.00648  -0.01690  -1.83313
   D73       -0.17236   0.00014  -0.00983  -0.00590  -0.01574  -0.18810
   D74        2.86157  -0.00007  -0.01209  -0.00777  -0.01985   2.84172
   D75       -1.05899   0.00001  -0.00101  -0.00001  -0.00102  -1.06001
   D76        3.09466   0.00001  -0.00149   0.00022  -0.00127   3.09339
   D77        1.07199   0.00001  -0.00122   0.00016  -0.00106   1.07094
   D78        1.05032   0.00000  -0.00080  -0.00006  -0.00086   1.04947
   D79       -1.07921   0.00000  -0.00128   0.00017  -0.00111  -1.08032
   D80       -3.10188   0.00000  -0.00101   0.00012  -0.00089  -3.10277
   D81        3.13846  -0.00001  -0.00085  -0.00023  -0.00108   3.13738
   D82        1.00892  -0.00001  -0.00133   0.00000  -0.00133   1.00759
   D83       -1.01374   0.00000  -0.00106  -0.00005  -0.00112  -1.01486
   D84        0.03828  -0.00004  -0.00438  -0.00459  -0.00897   0.02931
   D85       -3.10381  -0.00003  -0.00512  -0.00354  -0.00866  -3.11247
   D86        2.16481  -0.00003  -0.00410  -0.00482  -0.00892   2.15589
   D87       -0.97728  -0.00002  -0.00485  -0.00377  -0.00862  -0.98589
   D88       -2.08902  -0.00004  -0.00401  -0.00483  -0.00884  -2.09786
   D89        1.05208  -0.00003  -0.00475  -0.00378  -0.00853   1.04355
   D90        3.14125  -0.00002  -0.00147   0.00124  -0.00023   3.14102
   D91       -0.01208   0.00000  -0.00068   0.00030  -0.00038  -0.01247
   D92        0.00009  -0.00002  -0.00082   0.00032  -0.00050  -0.00041
   D93        3.12994  -0.00001  -0.00003  -0.00062  -0.00065   3.12929
   D94        3.14026   0.00001   0.00151  -0.00120   0.00032   3.14058
   D95        0.01392  -0.00001  -0.00008  -0.00065  -0.00073   0.01319
   D96       -0.00171   0.00002   0.00095  -0.00040   0.00056  -0.00115
   D97       -3.12805   0.00000  -0.00064   0.00015  -0.00050  -3.12855
   D98        0.00159   0.00002   0.00040  -0.00014   0.00027   0.00186
   D99        3.09353   0.00002  -0.00022  -0.00011  -0.00033   3.09320
   D100      -3.12935   0.00001  -0.00031   0.00072   0.00041  -3.12895
   D101      -0.03741   0.00001  -0.00093   0.00074  -0.00019  -0.03760
   D102       0.00279   0.00000  -0.00074   0.00033  -0.00041   0.00238
   D103      -3.11915  -0.00004   0.00012   0.00015   0.00027  -3.11888
   D104       3.12909   0.00002   0.00085  -0.00021   0.00064   3.12973
   D105       0.00715  -0.00002   0.00171  -0.00039   0.00132   0.00848
   D106      -0.00267  -0.00001   0.00021  -0.00012   0.00009  -0.00258
   D107      -3.09458  -0.00002   0.00080  -0.00012   0.00068  -3.09390
   D108       3.11941   0.00003  -0.00065   0.00005  -0.00060   3.11881
   D109       0.02751   0.00001  -0.00006   0.00006  -0.00001   0.02750
   D110       0.36245  -0.00002   0.00151   0.00141   0.00289   0.36534
   D111      -2.88733  -0.00002  -0.00068  -0.00200  -0.00268  -2.89001
   D112       1.92127  -0.00003   0.00010  -0.00025  -0.00015   1.92113
   D113      -2.93068  -0.00010   0.00004   0.00051   0.00056  -2.93013
   D114      -1.34584   0.00004   0.00285   0.00179   0.00464  -1.34120
   D115      -2.83792   0.00000   0.00080   0.00143   0.00220  -2.83571
   D116       0.19549   0.00000  -0.00139  -0.00199  -0.00337   0.19212
   D117      -1.27909  -0.00002  -0.00061  -0.00024  -0.00084  -1.27993
   D118       0.15214  -0.00009  -0.00066   0.00053  -0.00013   0.15201
   D119       1.73698   0.00005   0.00214   0.00181   0.00395   1.74093
   D120       0.21602  -0.00008   0.00097   0.00539   0.00638   0.22240
   D121      -1.98119  -0.00005   0.00643   0.00782   0.01432  -1.96687
   D122      -0.03408   0.00008   0.00173   0.00426   0.00605  -0.02803
   D123      -3.06912   0.00008   0.00391   0.00762   0.01158  -3.05754
   D124      -1.61415   0.00007   0.00317   0.00576   0.00899  -1.60517
   D125      -3.02509   0.00017   0.00317   0.00507   0.00828  -3.01681
   D126       1.67977   0.00003   0.00063   0.00402   0.00468   1.68446
   D127      -2.06897  -0.00004   0.00468   0.00527   0.00996  -2.05901
   D128       1.17918  -0.00003   0.00686   0.00864   0.01548   1.19467
   D129       2.63415  -0.00005   0.00612   0.00678   0.01289   2.64704
   D130       1.22321   0.00005   0.00612   0.00609   0.01219   1.23540
   D131      -0.35511  -0.00009   0.00358   0.00503   0.00859  -0.34652
   D132       0.82314   0.00006   0.00496   0.00236   0.00731   0.83045
   D133      -2.33604   0.00001   0.00441   0.00217   0.00657  -2.32947
   D134       0.09986   0.00002  -0.00412   0.00005  -0.00407   0.09580
   D135      -3.09400   0.00000   0.00289  -0.00042   0.00248  -3.09152
   D136      -3.02489   0.00007  -0.00358   0.00023  -0.00336  -3.02825
   D137       0.06443   0.00005   0.00343  -0.00024   0.00318   0.06761
   D138      -1.15318   0.00003  -0.00085  -0.00029  -0.00114  -1.15431
   D139       0.89029   0.00004  -0.00089  -0.00023  -0.00111   0.88917
   D140       3.01996   0.00002  -0.00059  -0.00030  -0.00089   3.01907
   D141       1.97170  -0.00001  -0.00138  -0.00046  -0.00185   1.96985
   D142      -2.26803  -0.00001  -0.00142  -0.00041  -0.00183  -2.26985
   D143      -0.13835  -0.00003  -0.00113  -0.00047  -0.00160  -0.13996
   D144      -3.11811  -0.00009  -0.00268  -0.00240  -0.00505  -3.12316
   D145       1.41383   0.00011  -0.00094  -0.00222  -0.00316   1.41067
   D146      -1.49765  -0.00001  -0.00312  -0.00311  -0.00625  -1.50390
   D147      -0.12192  -0.00006  -0.00201  -0.00281  -0.00483  -0.12674
   D148      -1.60515   0.00003   0.00240   0.00114   0.00354  -1.60160
   D149       0.41439   0.00001   0.00273   0.00088   0.00361   0.41800
   D150       2.49515   0.00000   0.00221   0.00087   0.00308   2.49824
   D151       1.58867   0.00005  -0.00461   0.00161  -0.00300   1.58568
   D152      -2.67498   0.00003  -0.00428   0.00135  -0.00293  -2.67790
   D153      -0.59421   0.00002  -0.00480   0.00134  -0.00346  -0.59767
   D154       0.71639   0.00001  -0.00053  -0.00123  -0.00176   0.71463
   D155      -2.48989   0.00002  -0.00021  -0.00028  -0.00048  -2.49038
   D156      -1.35564   0.00002  -0.00047  -0.00102  -0.00149  -1.35714
   D157       1.72126   0.00003  -0.00015  -0.00007  -0.00022   1.72104
   D158       2.88046   0.00000  -0.00014  -0.00108  -0.00121   2.87925
   D159      -0.32582   0.00001   0.00019  -0.00013   0.00006  -0.32576
   D160       0.92267   0.00002   0.00335   0.00264   0.00600   0.92867
   D161      -2.14924   0.00002   0.00298   0.00162   0.00461  -2.14462
   D162       0.01440  -0.00004   0.00235   0.00025   0.00260   0.01700
   D163      -2.95552  -0.00004  -0.00055  -0.00092  -0.00147  -2.95699
   D164       3.08992  -0.00004   0.00268   0.00120   0.00388   3.09380
   D165       0.12000  -0.00004  -0.00023   0.00004  -0.00019   0.11981
   D166      -2.65044   0.00009  -0.00065   0.00154   0.00089  -2.64956
   D167       0.50122   0.00010  -0.00091   0.00091   0.00001   0.50123
   D168      -1.17096  -0.00009  -0.00138   0.00044  -0.00093  -1.17189
   D169       2.09748   0.00011   0.00038   0.00208   0.00247   2.09995
   D170      -2.94458   0.00006  -0.00655  -0.00323  -0.00979  -2.95437
   D171      -0.87182   0.00005  -0.00627  -0.00326  -0.00953  -0.88135
   D172       1.24705   0.00002  -0.00557  -0.00305  -0.00862   1.23843
   D173       0.36747   0.00006  -0.00944  -0.00437  -0.01382   0.35365
   D174       2.44023   0.00005  -0.00916  -0.00440  -0.01356   2.42667
   D175      -1.72408   0.00002  -0.00846  -0.00419  -0.01265  -1.73674
   D176       1.07595  -0.00002  -0.00260  -0.00011  -0.00271   1.07324
   D177       3.11851   0.00001  -0.00233  -0.00009  -0.00242   3.11610
   D178      -1.04154   0.00002  -0.00210  -0.00057  -0.00267  -1.04421
   D179      -0.92359  -0.00002  -0.00250  -0.00025  -0.00275  -0.92634
   D180       1.11898   0.00002  -0.00223  -0.00023  -0.00246   1.11652
   D181      -3.04108   0.00002  -0.00200  -0.00071  -0.00271  -3.04379
   D182      -3.03349  -0.00002  -0.00258  -0.00023  -0.00281  -3.03630
   D183      -0.99092   0.00001  -0.00231  -0.00021  -0.00252  -0.99345
   D184       1.13221   0.00002  -0.00208  -0.00070  -0.00278   1.12943
   D185      -3.06605  -0.00002  -0.00301   0.00003  -0.00298  -3.06903
   D186      -0.97983  -0.00001  -0.00289   0.00010  -0.00279  -0.98263
   D187       1.12130  -0.00001  -0.00306   0.00017  -0.00289   1.11841
   D188      -1.05819   0.00001  -0.00281   0.00019  -0.00262  -1.06081
   D189       1.02802   0.00001  -0.00269   0.00026  -0.00243   1.02559
   D190       3.12915   0.00001  -0.00286   0.00033  -0.00253   3.12662
   D191       1.03672   0.00000  -0.00297   0.00021  -0.00276   1.03396
   D192       3.12293   0.00000  -0.00285   0.00027  -0.00258   3.12036
   D193      -1.05912   0.00001  -0.00302   0.00035  -0.00268  -1.06180
   D194      -2.59640   0.00005   0.00595   0.00577   0.01172  -2.58468
   D195       0.57863  -0.00002   0.00692   0.00392   0.01083   0.58947
   D196       1.53577   0.00005   0.00706   0.00521   0.01227   1.54804
   D197      -1.57239  -0.00002   0.00803   0.00336   0.01139  -1.56100
   D198      -0.43978   0.00004   0.00610   0.00528   0.01137  -0.42841
   D199       2.73525  -0.00004   0.00706   0.00343   0.01049   2.74574
   D200      -3.13077  -0.00010   0.00092  -0.00183  -0.00091  -3.13169
   D201      -0.02344  -0.00003  -0.00010   0.00007  -0.00003  -0.02347
   D202      -3.07687   0.00005   0.00223  -0.00099   0.00122  -3.07564
   D203      -1.32903  -0.00015   0.00022  -0.00139  -0.00116  -1.33020
   D204       1.58199  -0.00003   0.00237  -0.00056   0.00183   1.58382
   D205       0.19288  -0.00003   0.00110  -0.00092   0.00016   0.19304
   D206      -0.01668   0.00000  -0.00013   0.00015   0.00002  -0.01666
   D207       2.99258   0.00000   0.00033  -0.00010   0.00022   2.99281
   D208      -3.12417  -0.00006   0.00086  -0.00174  -0.00088  -3.12505
   D209      -0.11491  -0.00006   0.00132  -0.00199  -0.00067  -0.11559
         Item               Value     Threshold  Converged?
 Maximum Force            0.000935     0.000450     NO 
 RMS     Force            0.000085     0.000300     YES
 Maximum Displacement     0.178676     0.001800     NO 
 RMS     Displacement     0.039762     0.001200     NO 
 Predicted change in Energy=-1.612169D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.825981    1.037000    1.096008
      2          6           0       -6.175800    0.039692   -0.028376
      3          6           0       -5.164089   -1.116663   -0.151517
      4          6           0       -3.801944   -0.692724   -0.686570
      5          8           0       -3.595965    0.359170   -1.342311
      6          8           0       -2.811442   -1.584424   -0.414559
      7          6           0       -2.823165    4.651001   -1.668987
      8          6           0       -1.517171    4.747957   -2.486137
      9          6           0       -0.559743    3.628260   -2.176942
     10          6           0       -0.642664    2.550802   -1.309160
     11          7           0        0.683277    3.480237   -2.818873
     12          6           0        1.297346    2.345516   -2.342985
     13          7           0        0.515842    1.767854   -1.423087
     14          6           0        4.203671    3.676756    2.581928
     15          6           0        4.620752    2.202902    2.767500
     16          6           0        3.760372    1.245308    1.986468
     17          6           0        2.695822    1.435129    1.118627
     18          7           0        3.939752   -0.148342    2.034816
     19          6           0        3.007744   -0.746419    1.222030
     20          7           0        2.244986    0.194698    0.655437
     21          1           0       -4.850864    1.505008    0.910265
     22          1           0       -5.792723    0.535597    2.074564
     23          1           0       -6.574996    1.836571    1.158066
     24          1           0       -7.172616   -0.385418    0.155452
     25          1           0       -6.221955    0.573230   -0.985858
     26          1           0       -5.014720   -1.622829    0.811126
     27          1           0       -5.547803   -1.881747   -0.844095
     28          1           0       -3.338365    3.701663   -1.857023
     29          1           0       -3.501046    5.467526   -1.941916
     30          1           0       -2.622302    4.724677   -0.593032
     31          1           0       -1.762256    4.732363   -3.559089
     32          1           0       -1.033668    5.717330   -2.290471
     33          1           0       -1.444529    2.265828   -0.649116
     34          1           0        1.054121    4.099243   -3.528602
     35          1           0        2.247180    1.965616   -2.681948
     36          1           0        4.282924    3.982700    1.531530
     37          1           0        3.171105    3.841977    2.912444
     38          1           0        4.855157    4.330753    3.171806
     39          1           0        4.576088    1.947293    3.836984
     40          1           0        5.671944    2.084500    2.463542
     41          1           0        2.225875    2.352484    0.808781
     42          1           0        4.634900   -0.631529    2.589680
     43          1           0        2.891734   -1.807857    1.076004
     44          8           0       -0.753605   -0.827736   -1.582398
     45          1           0       -1.157364   -0.150312   -2.165794
     46          1           0       -1.874752   -1.286167   -0.873098
     47          6           0        3.020497   -1.749762   -2.362203
     48          8           0        2.341665   -0.703783   -2.140434
     49          7           0        2.441771   -2.989209   -2.419211
     50          6           0        0.994783   -3.184877   -2.346518
     51          6           0        0.457981   -3.415090   -0.928789
     52          8           0        0.901197   -2.743301    0.063152
     53          7           0       -0.553199   -4.308679   -0.824286
     54          1           0        0.491375   -2.262916   -2.671721
     55          1           0        0.710220   -4.005928   -3.014389
     56          1           0        3.035416   -3.798514   -2.555755
     57          1           0       -0.873315   -4.769515   -1.668805
     58          6           0       -1.352098   -4.504508    0.399690
     59          1           0       -1.963318   -5.403423    0.279899
     60          1           0       -0.687835   -4.644633    1.258726
     61          1           0       -2.005324   -3.640294    0.564555
     62          6           0        4.518248   -1.682284   -2.601437
     63          1           0        4.705960   -1.151745   -3.542396
     64          1           0        4.987016   -1.102287   -1.800031
     65          1           0        4.991844   -2.667975   -2.657817
     66          6           0       -1.761136   -0.255995    4.657249
     67          1           0       -1.875007   -1.345464    4.775409
     68          1           0       -2.595124    0.184822    5.219451
     69          6           0       -1.927717    0.155561    3.175908
     70          1           0       -2.936077   -0.109167    2.823199
     71          1           0       -1.838485    1.242471    3.073832
     72          8           0       -0.600626    0.215814    1.151120
     73          6           0       -0.949737   -0.454171    2.176524
     74          7           0       -0.500546   -1.717895    2.383264
     75          1           0       -0.798657   -2.240894    3.194988
     76          1           0        0.050768   -2.185316    1.654567
     77          6           0       -0.428264    0.208608    5.282905
     78          1           0       -0.339206    1.301884    5.236120
     79          1           0       -0.366684   -0.087673    6.337214
     80          1           0        0.436315   -0.221584    4.760117
     81         29           0        0.690684   -0.117204   -0.553160
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0947658      0.0758217      0.0705103
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5080.8292453488 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33495 LenP2D=  121020.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.46D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991    0.002900    0.000659   -0.003041 Ang=   0.49 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48831651     A.U. after   18 cycles
            NFock= 18  Conv=0.23D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33495 LenP2D=  121020.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000010294    0.000022847   -0.000038321
      3        6           0.000054936   -0.000035389   -0.000094188
      4        6          -0.000067477   -0.000040994    0.000401516
      5        8           0.000141689    0.000093303   -0.000013916
      6        8           0.000181597    0.000049980   -0.000123105
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000030236    0.000021862   -0.000012485
      9        6           0.000033819    0.000055520    0.000178513
     10        6           0.000152266   -0.000022367   -0.000080257
     11        7           0.000071481   -0.000021179   -0.000064109
     12        6           0.000041237   -0.000145806    0.000019106
     13        7          -0.000414806    0.000150622   -0.000157685
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000006534    0.000012795    0.000008121
     16        6           0.000083893   -0.000058854   -0.000130453
     17        6          -0.000130012    0.000007842    0.000052493
     18        7          -0.000036552   -0.000189671   -0.000072282
     19        6          -0.000008723    0.000108085    0.000263420
     20        7           0.000226165   -0.000108621   -0.000365850
     21        1           0.000004338    0.000020767   -0.000023228
     22        1          -0.000001870   -0.000006794    0.000005687
     23        1          -0.000005235   -0.000013841    0.000028700
     24        1          -0.000017755   -0.000011067   -0.000010784
     25        1           0.000010989   -0.000025304    0.000010312
     26        1          -0.000025084    0.000007921    0.000005978
     27        1           0.000006933    0.000053336    0.000018512
     28        1           0.000001570    0.000010717    0.000031137
     29        1          -0.000030548   -0.000000213   -0.000010893
     30        1           0.000002633    0.000023069    0.000023887
     31        1          -0.000027989    0.000018062   -0.000015741
     32        1          -0.000017993   -0.000019797    0.000023652
     33        1           0.000052262    0.000010998    0.000043434
     34        1          -0.000009008    0.000004424   -0.000001452
     35        1           0.000001092   -0.000001448   -0.000020316
     36        1           0.000027468   -0.000010521   -0.000009933
     37        1           0.000013703   -0.000011176   -0.000000327
     38        1           0.000020492   -0.000000208    0.000000396
     39        1           0.000040231    0.000004650    0.000011768
     40        1          -0.000006477    0.000024504    0.000013588
     41        1          -0.000011289    0.000003752    0.000015435
     42        1           0.000031439    0.000041336   -0.000017926
     43        1          -0.000031345   -0.000026480   -0.000084268
     44        8           0.000969583    0.000009231    0.000728804
     45        1          -0.000713043   -0.000008897   -0.000529297
     46        1          -0.000535403   -0.000202796   -0.000278774
     47        6           0.000105583   -0.000330463    0.000270558
     48        8          -0.000224130    0.000015478   -0.000013673
     49        7          -0.000012448    0.000198265    0.000165219
     50        6           0.000084673   -0.000040970   -0.000137489
     51        6           0.000019880    0.000304860    0.000319110
     52        8           0.000170934   -0.000317898   -0.000439710
     53        7          -0.000170863   -0.000018002   -0.000019730
     54        1          -0.000042498    0.000067300    0.000018195
     55        1          -0.000025623    0.000012545   -0.000013010
     56        1          -0.000004897   -0.000022503   -0.000101442
     57        1           0.000079001   -0.000151101   -0.000036629
     58        6           0.000152116    0.000055238   -0.000027892
     59        1          -0.000108473    0.000059092    0.000025260
     60        1          -0.000014103   -0.000058242    0.000008750
     61        1          -0.000037508   -0.000038694   -0.000017887
     62        6          -0.000050501    0.000035233   -0.000128626
     63        1          -0.000018765   -0.000007358   -0.000004754
     64        1           0.000037517    0.000017300    0.000019594
     65        1           0.000000732   -0.000005516   -0.000004098
     66        6           0.000026877    0.000040638    0.000054308
     67        1          -0.000016501    0.000022879   -0.000022641
     68        1           0.000001827    0.000002916   -0.000008098
     69        6          -0.000082186   -0.000059646   -0.000030894
     70        1          -0.000034056    0.000010861   -0.000040658
     71        1          -0.000016136   -0.000021871   -0.000008171
     72        8          -0.000294958    0.000355840    0.000161618
     73        6           0.000472055   -0.000333082    0.000038383
     74        7          -0.000048328    0.000293788    0.000147908
     75        1           0.000016511   -0.000048864    0.000062254
     76        1           0.000004268   -0.000053813   -0.000050620
     77        6          -0.000008843   -0.000020060   -0.000025966
     78        1           0.000001084    0.000002566   -0.000000241
     79        1          -0.000006012   -0.000003576   -0.000004398
     80        1          -0.000002515   -0.000000389   -0.000013703
     81       29           0.000076769    0.000221935    0.000179047
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000969583 RMS     0.000150009

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001161047 RMS     0.000088595
 Search for a local minimum.
 Step number  21 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19   20
                                                     21
 DE= -2.48D-05 DEPred=-1.61D-05 R= 1.54D+00
 TightC=F SS=  1.41D+00  RLast= 1.18D-01 DXNew= 9.9605D-01 3.5277D-01
 Trust test= 1.54D+00 RLast= 1.18D-01 DXMaxT set to 5.92D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0 -1  0 -1  1
 ITU=  0
     Eigenvalues ---    0.00047   0.00228   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00234   0.00297   0.00373   0.00450   0.00522
     Eigenvalues ---    0.00550   0.00569   0.00688   0.00741   0.00877
     Eigenvalues ---    0.00931   0.01036   0.01134   0.01195   0.01260
     Eigenvalues ---    0.01299   0.01396   0.01447   0.01473   0.01533
     Eigenvalues ---    0.01612   0.01645   0.01826   0.01834   0.01853
     Eigenvalues ---    0.01906   0.01973   0.02011   0.02096   0.02167
     Eigenvalues ---    0.02241   0.02277   0.02286   0.02361   0.02507
     Eigenvalues ---    0.02582   0.02710   0.02796   0.03074   0.03212
     Eigenvalues ---    0.03241   0.03309   0.03458   0.03519   0.03666
     Eigenvalues ---    0.03952   0.04033   0.04143   0.04253   0.04597
     Eigenvalues ---    0.04707   0.04741   0.04830   0.05105   0.05147
     Eigenvalues ---    0.05188   0.05357   0.05368   0.05384   0.05406
     Eigenvalues ---    0.05427   0.05442   0.05473   0.05477   0.05526
     Eigenvalues ---    0.05530   0.05578   0.06279   0.06783   0.06920
     Eigenvalues ---    0.07306   0.07482   0.07518   0.07642   0.08061
     Eigenvalues ---    0.08350   0.08494   0.08725   0.09360   0.09375
     Eigenvalues ---    0.09440   0.09588   0.09805   0.10064   0.10174
     Eigenvalues ---    0.10199   0.10736   0.10912   0.11698   0.11935
     Eigenvalues ---    0.12250   0.12347   0.12855   0.12916   0.13106
     Eigenvalues ---    0.13338   0.13530   0.13889   0.14701   0.15377
     Eigenvalues ---    0.15873   0.15921   0.15982   0.15988   0.15989
     Eigenvalues ---    0.15994   0.15996   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16004   0.16005
     Eigenvalues ---    0.16007   0.16020   0.16025   0.16035   0.16060
     Eigenvalues ---    0.16088   0.16299   0.16406   0.16951   0.18705
     Eigenvalues ---    0.20070   0.21165   0.21885   0.21922   0.21961
     Eigenvalues ---    0.22033   0.22253   0.22397   0.22610   0.22781
     Eigenvalues ---    0.22906   0.23185   0.23499   0.24021   0.24348
     Eigenvalues ---    0.24727   0.24826   0.24993   0.25072   0.25234
     Eigenvalues ---    0.25410   0.27674   0.27980   0.28138   0.28151
     Eigenvalues ---    0.28165   0.28235   0.28302   0.29554   0.29754
     Eigenvalues ---    0.30134   0.30827   0.31179   0.31741   0.31940
     Eigenvalues ---    0.33514   0.33590   0.33618   0.33625   0.33633
     Eigenvalues ---    0.33637   0.33638   0.33675   0.33753   0.33852
     Eigenvalues ---    0.33900   0.33909   0.33924   0.33949   0.33959
     Eigenvalues ---    0.33970   0.34012   0.34022   0.34030   0.34046
     Eigenvalues ---    0.34067   0.34105   0.34108   0.34151   0.34166
     Eigenvalues ---    0.34171   0.34186   0.34205   0.34276   0.34276
     Eigenvalues ---    0.34354   0.34415   0.35078   0.35623   0.36272
     Eigenvalues ---    0.36316   0.36384   0.36459   0.39482   0.39567
     Eigenvalues ---    0.42485   0.42638   0.44256   0.45295   0.45431
     Eigenvalues ---    0.45606   0.45618   0.45786   0.45823   0.45927
     Eigenvalues ---    0.49169   0.49338   0.49413   0.50024   0.53303
     Eigenvalues ---    0.53972   0.55046   0.55157   0.55488   0.60732
     Eigenvalues ---    0.72313   0.74939   0.75566   0.799321000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18   17
 RFO step:  Lambda=-7.78010087D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.88084   -0.36633   -0.60960   -0.15227    0.24736
 Iteration  1 RMS(Cart)=  0.06480291 RMS(Int)=  0.00028749
 Iteration  2 RMS(Cart)=  0.00077663 RMS(Int)=  0.00002932
 Iteration  3 RMS(Cart)=  0.00000060 RMS(Int)=  0.00002932
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00000   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296  -0.00003   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00001   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00004   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00006   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00005   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00010   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248  -0.00005   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00000   0.00000   0.00000   0.00000   4.71564
    R1        2.91608  -0.00001  -0.00007   0.00002  -0.00006   2.91602
    R2        2.07387  -0.00001  -0.00006  -0.00003  -0.00009   2.07378
    R3        2.07877   0.00000  -0.00003  -0.00001  -0.00003   2.07874
    R4        2.07370   0.00001   0.00003  -0.00001   0.00002   2.07372
    R5        2.91280  -0.00002  -0.00023  -0.00019  -0.00040   2.91240
    R6        2.07711  -0.00002   0.00011  -0.00002   0.00009   2.07720
    R7        2.07317   0.00001   0.00004   0.00003   0.00007   2.07324
    R8        2.87924   0.00001   0.00021   0.00012   0.00033   2.87957
    R9        2.07457   0.00001   0.00016   0.00018   0.00034   2.07491
   R10        2.08063   0.00002  -0.00005  -0.00002  -0.00007   2.08057
   R11        2.37452   0.00001   0.00021  -0.00009   0.00010   2.37463
   R12        2.57045  -0.00014  -0.00091   0.00002  -0.00086   2.56960
   R13        4.95832   0.00022   0.04646   0.02927   0.07568   5.03399
   R14        2.04981   0.00013   0.00174  -0.00106   0.00072   2.05053
   R15        2.91701  -0.00006   0.00027  -0.00016   0.00012   2.91713
   R16        2.07184   0.00000  -0.00001   0.00003   0.00001   2.07186
   R17        2.07072  -0.00002   0.00003  -0.00002   0.00003   2.07074
   R18        2.07307   0.00002  -0.00005   0.00003  -0.00004   2.07303
   R19        2.84465  -0.00004   0.00000  -0.00015  -0.00016   2.84449
   R20        2.08002   0.00001   0.00007   0.00004   0.00011   2.08012
   R21        2.08020   0.00003  -0.00007   0.00003  -0.00004   2.08016
   R22        2.61905  -0.00008   0.00020  -0.00006   0.00011   2.61916
   R23        2.65847  -0.00001  -0.00029   0.00001  -0.00028   2.65819
   R24        2.65109   0.00017  -0.00021   0.00024   0.00001   2.65111
   R25        2.03517   0.00007   0.00008   0.00015   0.00023   2.03540
   R26        2.59873   0.00000   0.00011  -0.00004   0.00008   2.59881
   R27        1.91265   0.00000   0.00002   0.00000   0.00002   1.91267
   R28        2.52874   0.00003   0.00011   0.00001   0.00012   2.52886
   R29        2.03653   0.00001  -0.00004  -0.00001  -0.00005   2.03648
   R30        3.93716   0.00000  -0.00625  -0.00073  -0.00700   3.93016
   R31        2.91572  -0.00004   0.00008  -0.00003   0.00006   2.91578
   R32        2.07286   0.00001  -0.00001   0.00000  -0.00002   2.07285
   R33        2.07245   0.00001  -0.00003   0.00002   0.00000   2.07245
   R34        2.07018  -0.00001   0.00003  -0.00002   0.00001   2.07019
   R35        2.84544  -0.00002  -0.00010   0.00005  -0.00005   2.84538
   R36        2.07967   0.00001   0.00000   0.00003   0.00003   2.07970
   R37        2.07991   0.00001   0.00004  -0.00002   0.00002   2.07993
   R38        2.62015  -0.00009   0.00020  -0.00004   0.00016   2.62031
   R39        2.65691  -0.00009  -0.00021  -0.00014  -0.00034   2.65658
   R40        2.64323   0.00009  -0.00043   0.00001  -0.00041   2.64282
   R41        2.03389  -0.00001  -0.00002  -0.00006  -0.00008   2.03381
   R42        2.59585  -0.00007   0.00046   0.00005   0.00052   2.59637
   R43        1.91281  -0.00001  -0.00001   0.00001   0.00000   1.91281
   R44        2.52724   0.00005  -0.00019  -0.00001  -0.00021   2.52704
   R45        2.03655  -0.00001  -0.00010  -0.00005  -0.00015   2.03640
   R46        3.76707  -0.00026   0.00221  -0.00087   0.00135   3.76842
   R47        1.85374   0.00002   0.00003  -0.00018  -0.00012   1.85362
   R48        2.65252  -0.00050  -0.00371   0.00114  -0.00252   2.65000
   R49        3.61039  -0.00005   0.00123   0.00026   0.00150   3.61190
   R50        2.39337  -0.00016   0.00006  -0.00030  -0.00025   2.39312
   R51        2.58720   0.00019   0.00013   0.00033   0.00047   2.58767
   R52        2.86905   0.00005  -0.00027   0.00012  -0.00015   2.86890
   R53        4.46762  -0.00001   0.01238   0.00890   0.02125   4.48887
   R54        2.76271   0.00005  -0.00058  -0.00001  -0.00057   2.76214
   R55        1.91417   0.00000  -0.00001  -0.00003  -0.00004   1.91413
   R56        2.89758   0.00003  -0.00034   0.00004  -0.00028   2.89730
   R57        2.07800  -0.00008  -0.00038  -0.00022  -0.00060   2.07740
   R58        2.07108   0.00001   0.00002  -0.00003   0.00000   2.07108
   R59        2.41389  -0.00014   0.00086   0.00013   0.00100   2.41489
   R60        2.55771  -0.00018  -0.00071  -0.00023  -0.00095   2.55676
   R61        5.11294  -0.00018  -0.03103  -0.01887  -0.04990   5.06304
   R62        1.91605   0.00000   0.00004  -0.00002   0.00001   1.91606
   R63        2.78676  -0.00001   0.00015   0.00006   0.00022   2.78697
   R64        2.06663  -0.00002  -0.00003  -0.00002  -0.00006   2.06657
   R65        2.06908   0.00000   0.00013   0.00005   0.00018   2.06925
   R66        2.07074   0.00001  -0.00009  -0.00003  -0.00012   2.07062
   R67        2.07191   0.00001   0.00002   0.00002   0.00004   2.07195
   R68        2.06870  -0.00001   0.00000  -0.00001  -0.00001   2.06869
   R69        2.06928   0.00000   0.00005   0.00001   0.00005   2.06933
   R70        2.08202   0.00002  -0.00004  -0.00001  -0.00005   2.08197
   R71        2.07520   0.00000   0.00001   0.00000   0.00001   2.07521
   R72        2.92236   0.00000   0.00060   0.00011   0.00072   2.92308
   R73        2.91768   0.00000  -0.00027  -0.00009  -0.00035   2.91733
   R74        2.07979  -0.00002   0.00008   0.00003   0.00010   2.07990
   R75        2.06988   0.00002  -0.00029  -0.00004  -0.00033   2.06955
   R76        2.88267  -0.00014   0.00002  -0.00013  -0.00011   2.88256
   R77        2.40687   0.00007   0.00016  -0.00021  -0.00006   2.40681
   R78        4.08939   0.00019  -0.00284   0.00230  -0.00053   4.08886
   R79        2.56440   0.00020   0.00013   0.00026   0.00039   2.56479
   R80        1.90974   0.00003   0.00002   0.00003   0.00005   1.90979
   R81        1.93955   0.00001   0.00013  -0.00019  -0.00006   1.93949
   R82        2.07472   0.00000   0.00004   0.00002   0.00006   2.07478
   R83        2.07280  -0.00001   0.00000  -0.00001  -0.00001   2.07279
   R84        2.07515   0.00001   0.00000   0.00001   0.00001   2.07516
    A1        1.93234  -0.00005   0.00070  -0.00022   0.00048   1.93281
    A2        1.93954   0.00001  -0.00003   0.00000  -0.00003   1.93951
    A3        1.93626   0.00005  -0.00047   0.00016  -0.00031   1.93595
    A4        1.89449   0.00001  -0.00026   0.00001  -0.00026   1.89423
    A5        1.88107   0.00000  -0.00005   0.00007   0.00003   1.88110
    A6        1.87805  -0.00002   0.00010  -0.00001   0.00008   1.87814
    A7        1.97607  -0.00011   0.00133  -0.00010   0.00126   1.97733
    A8        1.91101   0.00004  -0.00062  -0.00009  -0.00072   1.91029
    A9        1.90833   0.00002   0.00008  -0.00006   0.00001   1.90833
   A10        1.89490   0.00003  -0.00056   0.00000  -0.00057   1.89434
   A11        1.89941   0.00006  -0.00019   0.00038   0.00018   1.89960
   A12        1.87120  -0.00002  -0.00012  -0.00012  -0.00024   1.87096
   A13        1.98899  -0.00001   0.00175   0.00093   0.00268   1.99168
   A14        1.94459   0.00001  -0.00009  -0.00021  -0.00028   1.94431
   A15        1.92070   0.00002  -0.00028   0.00069   0.00041   1.92111
   A16        1.89081  -0.00002  -0.00020  -0.00044  -0.00065   1.89016
   A17        1.85878   0.00002  -0.00075  -0.00041  -0.00115   1.85763
   A18        1.85314  -0.00002  -0.00063  -0.00070  -0.00133   1.85181
   A19        2.16849   0.00006   0.00025   0.00068   0.00095   2.16944
   A20        1.98055   0.00005  -0.00094  -0.00075  -0.00163   1.97892
   A21        2.13385  -0.00011   0.00068   0.00006   0.00066   2.13452
   A22        1.72499   0.00006  -0.00658  -0.00414  -0.01087   1.71412
   A23        1.94339   0.00000   0.00292   0.00213   0.00504   1.94843
   A24        1.94032   0.00003   0.00026   0.00017   0.00043   1.94075
   A25        1.92276  -0.00004  -0.00005  -0.00008  -0.00014   1.92262
   A26        1.93915   0.00001  -0.00024  -0.00006  -0.00029   1.93885
   A27        1.88789   0.00001  -0.00013  -0.00002  -0.00015   1.88774
   A28        1.88852  -0.00003  -0.00011  -0.00023  -0.00032   1.88820
   A29        1.88338   0.00002   0.00027   0.00021   0.00048   1.88386
   A30        1.96348   0.00006  -0.00075  -0.00019  -0.00098   1.96249
   A31        1.90366   0.00003  -0.00022   0.00013  -0.00007   1.90359
   A32        1.91010  -0.00004   0.00028   0.00010   0.00038   1.91048
   A33        1.90848  -0.00004   0.00029  -0.00001   0.00028   1.90877
   A34        1.91681  -0.00002   0.00057  -0.00007   0.00052   1.91733
   A35        1.85829   0.00001  -0.00014   0.00006  -0.00009   1.85820
   A36        2.30342   0.00012  -0.00237  -0.00007  -0.00248   2.30093
   A37        2.14900  -0.00016   0.00214  -0.00015   0.00203   2.15103
   A38        1.83048   0.00003   0.00018   0.00020   0.00038   1.83086
   A39        1.91093  -0.00002  -0.00030  -0.00022  -0.00051   1.91042
   A40        2.25751   0.00000  -0.00044  -0.00011  -0.00056   2.25695
   A41        2.11408   0.00002   0.00078   0.00033   0.00111   2.11518
   A42        1.90018   0.00002   0.00007  -0.00005   0.00001   1.90020
   A43        2.18874   0.00000   0.00023   0.00007   0.00030   2.18904
   A44        2.19407  -0.00002  -0.00030  -0.00001  -0.00030   2.19377
   A45        1.91061  -0.00001  -0.00028  -0.00001  -0.00030   1.91030
   A46        2.18412  -0.00001   0.00011  -0.00005   0.00006   2.18418
   A47        2.18802   0.00002   0.00017   0.00006   0.00023   2.18826
   A48        1.87254  -0.00003   0.00033   0.00009   0.00042   1.87296
   A49        2.14164  -0.00029  -0.00097  -0.00095  -0.00199   2.13965
   A50        2.25055   0.00033   0.00143   0.00134   0.00282   2.25337
   A51        1.94128   0.00002  -0.00003   0.00010   0.00007   1.94135
   A52        1.94139   0.00000   0.00004  -0.00005  -0.00001   1.94138
   A53        1.92276   0.00001  -0.00017   0.00006  -0.00011   1.92265
   A54        1.89083  -0.00002   0.00015  -0.00007   0.00008   1.89091
   A55        1.88194   0.00000   0.00015   0.00010   0.00025   1.88219
   A56        1.88358  -0.00001  -0.00013  -0.00014  -0.00027   1.88331
   A57        1.97213   0.00005  -0.00013   0.00001  -0.00012   1.97201
   A58        1.90475   0.00000  -0.00004  -0.00008  -0.00011   1.90463
   A59        1.90468  -0.00001  -0.00013   0.00011  -0.00004   1.90465
   A60        1.91047  -0.00003   0.00039  -0.00012   0.00027   1.91074
   A61        1.91141  -0.00002   0.00008   0.00008   0.00016   1.91157
   A62        1.85683   0.00001  -0.00017   0.00001  -0.00017   1.85667
   A63        2.31354   0.00014  -0.00134   0.00023  -0.00111   2.31242
   A64        2.14081  -0.00015   0.00117  -0.00011   0.00107   2.14188
   A65        1.82883   0.00001   0.00017  -0.00012   0.00005   1.82888
   A66        1.91063   0.00001  -0.00029   0.00030   0.00001   1.91064
   A67        2.25508  -0.00002  -0.00017  -0.00013  -0.00030   2.25478
   A68        2.11741   0.00001   0.00046  -0.00017   0.00029   2.11770
   A69        1.90145   0.00006  -0.00006  -0.00004  -0.00009   1.90135
   A70        2.18908   0.00002   0.00011   0.00005   0.00015   2.18924
   A71        2.19256  -0.00008  -0.00003  -0.00001  -0.00004   2.19252
   A72        1.90844  -0.00002  -0.00034   0.00021  -0.00012   1.90831
   A73        2.19202   0.00005  -0.00053   0.00002  -0.00050   2.19151
   A74        2.18254  -0.00002   0.00085  -0.00022   0.00063   2.18317
   A75        1.87543  -0.00005   0.00051  -0.00035   0.00016   1.87559
   A76        2.20289   0.00004   0.00000   0.00004   0.00003   2.20292
   A77        2.20366   0.00001  -0.00054   0.00034  -0.00019   2.20347
   A78        1.76941   0.00019   0.00489   0.00235   0.00712   1.77653
   A79        1.95488  -0.00011  -0.00819  -0.00181  -0.00991   1.94497
   A80        2.04098   0.00000  -0.00664  -0.00176  -0.00850   2.03248
   A81        1.90708  -0.00032  -0.01309  -0.00852  -0.02154   1.88554
   A82        2.12750   0.00011  -0.00053  -0.00056  -0.00110   2.12640
   A83        2.11722   0.00001   0.00032   0.00057   0.00089   2.11812
   A84        2.03832  -0.00012   0.00022  -0.00004   0.00019   2.03851
   A85        2.34168  -0.00008  -0.00615  -0.00355  -0.00975   2.33193
   A86        2.13823   0.00004  -0.00100  -0.00058  -0.00159   2.13665
   A87        2.07281  -0.00003   0.00081   0.00027   0.00105   2.07386
   A88        2.07126  -0.00001   0.00055   0.00027   0.00079   2.07205
   A89        1.99607  -0.00005  -0.00052  -0.00015  -0.00066   1.99541
   A90        1.90306   0.00001  -0.00029  -0.00016  -0.00045   1.90261
   A91        1.90387  -0.00001   0.00052   0.00011   0.00063   1.90450
   A92        1.81219  -0.00001   0.00056   0.00012   0.00068   1.81287
   A93        1.93914   0.00006   0.00038   0.00004   0.00041   1.93955
   A94        1.90607   0.00000  -0.00070   0.00003  -0.00067   1.90540
   A95        2.11480  -0.00018  -0.00065  -0.00019  -0.00082   2.11398
   A96        2.01757   0.00002   0.00072  -0.00004   0.00067   2.01825
   A97        2.14895   0.00016   0.00004   0.00018   0.00021   2.14917
   A98        1.88238   0.00033   0.00288   0.00261   0.00550   1.88788
   A99        2.06194  -0.00003  -0.00008  -0.00013  -0.00022   2.06172
   A100       2.16095   0.00000   0.00072   0.00008   0.00080   2.16175
   A101       2.04870   0.00002   0.00004   0.00007   0.00010   2.04880
   A102       1.89760   0.00000  -0.00045  -0.00008  -0.00052   1.89708
   A103       1.91720  -0.00003   0.00068   0.00009   0.00077   1.91797
   A104       1.92100  -0.00005   0.00028   0.00007   0.00034   1.92134
   A105       1.89634   0.00000   0.00013  -0.00010   0.00003   1.89637
   A106       1.90876   0.00009  -0.00094   0.00003  -0.00091   1.90785
   A107       1.92256   0.00000   0.00027   0.00000   0.00026   1.92282
   A108       1.90248   0.00004  -0.00013   0.00023   0.00011   1.90259
   A109       1.90776  -0.00007   0.00005  -0.00022  -0.00017   1.90760
   A110       1.97662   0.00001   0.00009   0.00003   0.00012   1.97674
   A111       1.87401   0.00002   0.00005   0.00000   0.00005   1.87407
   A112       1.89372  -0.00001  -0.00027  -0.00003  -0.00030   1.89342
   A113       1.90648   0.00001   0.00020  -0.00002   0.00018   1.90666
   A114       1.83749  -0.00001   0.00023   0.00028   0.00051   1.83800
   A115       1.93345   0.00002  -0.00024   0.00002  -0.00022   1.93323
   A116       1.92125   0.00004   0.00002   0.00002   0.00003   1.92128
   A117       1.87734   0.00004  -0.00027   0.00021  -0.00006   1.87728
   A118       1.90431   0.00004   0.00027   0.00021   0.00047   1.90478
   A119       1.98348  -0.00011   0.00001  -0.00065  -0.00064   1.98285
   A120       1.91948   0.00007  -0.00058   0.00019  -0.00039   1.91909
   A121       1.92258   0.00003   0.00011   0.00019   0.00030   1.92288
   A122       2.03994  -0.00013  -0.00118  -0.00081  -0.00199   2.03796
   A123       1.85820  -0.00001   0.00055   0.00015   0.00070   1.85889
   A124       1.85593   0.00000   0.00093   0.00033   0.00126   1.85719
   A125       1.85808   0.00004   0.00037   0.00003   0.00039   1.85848
   A126       2.36980   0.00116  -0.00364   0.00000  -0.00364   2.36616
   A127       2.08623  -0.00013   0.00017   0.00070   0.00088   2.08711
   A128       2.07674  -0.00010  -0.00090  -0.00039  -0.00129   2.07545
   A129       2.11974   0.00024   0.00072  -0.00030   0.00041   2.12015
   A130       2.10210  -0.00004  -0.00035   0.00014  -0.00021   2.10190
   A131       2.08718  -0.00005   0.00044  -0.00068  -0.00024   2.08695
   A132       2.08637   0.00009  -0.00002   0.00063   0.00061   2.08697
   A133       1.93094   0.00000  -0.00004  -0.00008  -0.00012   1.93082
   A134       1.93551   0.00001  -0.00006   0.00011   0.00005   1.93557
   A135       1.94860  -0.00001  -0.00021  -0.00018  -0.00039   1.94821
   A136       1.88114   0.00000   0.00022   0.00011   0.00033   1.88147
   A137       1.88173   0.00000   0.00007   0.00001   0.00009   1.88182
   A138       1.88345   0.00000   0.00004   0.00002   0.00006   1.88351
   A139       1.74875  -0.00016  -0.00267  -0.00073  -0.00341   1.74534
   A140       1.61893   0.00001  -0.00078  -0.00217  -0.00295   1.61598
   A141       1.57355  -0.00001  -0.00315  -0.00212  -0.00524   1.56831
   A142       1.71078  -0.00003  -0.00183  -0.00002  -0.00187   1.70891
   A143       2.91407   0.00015   0.00333   0.00279   0.00613   2.92020
   A144       1.47201  -0.00014  -0.00191  -0.00120  -0.00309   1.46892
   A145       1.52387   0.00020   0.00166   0.00230   0.00397   1.52784
   A146       1.53449   0.00002  -0.00183  -0.00038  -0.00226   1.53223
   A147       1.64482   0.00016   0.00174   0.00096   0.00271   1.64752
   A148       1.39038  -0.00005   0.00164   0.00046   0.00211   1.39249
   A149       1.60121  -0.00001   0.00364   0.00153   0.00514   1.60634
   A150       1.42809  -0.00003   0.00074   0.00112   0.00184   1.42994
   A151       1.58719   0.00009   0.00476   0.00150   0.00627   1.59346
   A152       3.04006   0.00017   0.00724   0.00372   0.01096   3.05102
   A153       3.27262   0.00005  -0.00101   0.00157   0.00056   3.27318
   A154       3.28433  -0.00003  -0.00498  -0.00214  -0.00711   3.27722
   A155       3.20263   0.00002   0.00303   0.00251   0.00561   3.20824
   A156       3.29547   0.00006   0.00263   0.00135   0.00398   3.29945
   A157       3.25337   0.00015   0.00507   0.00208   0.00713   3.26050
    D1        1.06529   0.00000   0.00142   0.00019   0.00160   1.06689
    D2       -3.10088  -0.00001   0.00115   0.00006   0.00121  -3.09967
    D3       -1.05558   0.00000   0.00070  -0.00018   0.00051  -1.05507
    D4       -1.04150   0.00001   0.00129   0.00033   0.00163  -1.03987
    D5        1.07552   0.00000   0.00103   0.00020   0.00123   1.07675
    D6        3.12082   0.00001   0.00057  -0.00004   0.00054   3.12135
    D7       -3.13017   0.00000   0.00150   0.00024   0.00174  -3.12842
    D8       -1.01315  -0.00001   0.00124   0.00011   0.00135  -1.01180
    D9        1.03215   0.00000   0.00078  -0.00013   0.00065   1.03280
   D10       -1.22236   0.00002  -0.00708  -0.00309  -0.01017  -1.23252
   D11        0.92375  -0.00001  -0.00609  -0.00313  -0.00922   0.91452
   D12        2.97447  -0.00001  -0.00710  -0.00369  -0.01078   2.96368
   D13        2.93477   0.00003  -0.00676  -0.00291  -0.00968   2.92509
   D14       -1.20232   0.00000  -0.00578  -0.00295  -0.00873  -1.21105
   D15        0.84840   0.00000  -0.00678  -0.00351  -0.01029   0.83811
   D16        0.90351   0.00000  -0.00622  -0.00297  -0.00919   0.89433
   D17        3.04962  -0.00002  -0.00523  -0.00301  -0.00824   3.04138
   D18       -1.18285  -0.00003  -0.00624  -0.00357  -0.00980  -1.19265
   D19       -0.35889  -0.00006   0.01738   0.00894   0.02636  -0.33253
   D20        2.80808   0.00003   0.01768   0.00974   0.02742   2.83550
   D21       -2.53404  -0.00005   0.01641   0.00889   0.02532  -2.50872
   D22        0.63293   0.00004   0.01671   0.00968   0.02638   0.65931
   D23        1.76215  -0.00002   0.01759   0.01011   0.02772   1.78987
   D24       -1.35407   0.00006   0.01789   0.01090   0.02878  -1.32528
   D25       -2.94229   0.00006   0.01154   0.00864   0.02014  -2.92216
   D26        0.17178  -0.00003   0.01120   0.00777   0.01895   0.19073
   D27        3.06757  -0.00002  -0.00819  -0.00364  -0.01197   3.05559
   D28       -0.04922   0.00006  -0.00790  -0.00287  -0.01094  -0.06016
   D29       -0.36399   0.00002  -0.01474  -0.01627  -0.03092  -0.39491
   D30       -0.22071  -0.00008  -0.00708  -0.01141  -0.01870  -0.23941
   D31        1.89401  -0.00003  -0.01548  -0.01199  -0.02767   1.86633
   D32       -1.02370   0.00000   0.00168   0.00026   0.00193  -1.02177
   D33        1.09702   0.00000   0.00140   0.00021   0.00159   1.09861
   D34        3.12362   0.00001   0.00126   0.00040   0.00166   3.12528
   D35       -3.11631  -0.00001   0.00171   0.00022   0.00193  -3.11438
   D36       -0.99559  -0.00001   0.00142   0.00017   0.00159  -0.99400
   D37        1.03101   0.00000   0.00129   0.00037   0.00166   1.03267
   D38        1.08066  -0.00001   0.00156   0.00004   0.00160   1.08226
   D39       -3.08181   0.00000   0.00127  -0.00001   0.00127  -3.08054
   D40       -1.05521   0.00000   0.00114   0.00019   0.00134  -1.05387
   D41        0.00086   0.00003   0.02029   0.01040   0.03070   0.03156
   D42        3.11240   0.00003   0.01781   0.00925   0.02706   3.13946
   D43       -2.11711  -0.00001   0.02087   0.01037   0.03124  -2.08588
   D44        0.99443  -0.00001   0.01838   0.00922   0.02760   1.02203
   D45        2.13294   0.00001   0.02054   0.01034   0.03088   2.16382
   D46       -1.03871   0.00001   0.01806   0.00920   0.02725  -1.01146
   D47        3.11284   0.00005  -0.00196   0.00019  -0.00176   3.11108
   D48        0.01076  -0.00002  -0.00325   0.00024  -0.00300   0.00776
   D49       -0.00271   0.00005   0.00016   0.00119   0.00135  -0.00136
   D50       -3.10479  -0.00001  -0.00113   0.00124   0.00011  -3.10468
   D51       -3.11163  -0.00005   0.00200  -0.00008   0.00193  -3.10970
   D52        0.01001  -0.00002   0.00196   0.00065   0.00262   0.01263
   D53        0.00685  -0.00005   0.00004  -0.00096  -0.00093   0.00592
   D54        3.12849  -0.00001   0.00000  -0.00023  -0.00024   3.12825
   D55       -0.00247  -0.00004  -0.00031  -0.00099  -0.00130  -0.00377
   D56       -2.95545  -0.00011  -0.00448  -0.00365  -0.00812  -2.96357
   D57        3.10343   0.00002   0.00082  -0.00105  -0.00023   3.10321
   D58        0.15045  -0.00005  -0.00335  -0.00370  -0.00704   0.14341
   D59       -0.00873   0.00002  -0.00023   0.00038   0.00015  -0.00858
   D60        3.10254   0.00001  -0.00040   0.00023  -0.00017   3.10237
   D61       -3.13029  -0.00001  -0.00020  -0.00035  -0.00055  -3.13084
   D62       -0.01903  -0.00002  -0.00037  -0.00051  -0.00087  -0.01990
   D63        0.00684   0.00001   0.00033   0.00037   0.00069   0.00754
   D64        2.94416  -0.00001   0.00447   0.00289   0.00738   2.95154
   D65       -3.10434   0.00002   0.00050   0.00052   0.00102  -3.10332
   D66       -0.16702   0.00000   0.00464   0.00305   0.00770  -0.15932
   D67       -2.09104   0.00000  -0.01529  -0.00683  -0.02206  -2.11310
   D68        1.07619  -0.00001  -0.01440  -0.00608  -0.02050   1.05569
   D69        2.72122   0.00014  -0.01281  -0.00523  -0.01804   2.70318
   D70       -0.53214  -0.00001  -0.01787  -0.00732  -0.02518  -0.55732
   D71        1.28282  -0.00002  -0.02020  -0.00986  -0.03001   1.25281
   D72       -1.83313  -0.00003  -0.01931  -0.00912  -0.02845  -1.86158
   D73       -0.18810   0.00013  -0.01772  -0.00827  -0.02599  -0.21409
   D74        2.84172  -0.00002  -0.02278  -0.01035  -0.03313   2.80859
   D75       -1.06001   0.00001  -0.00121  -0.00001  -0.00122  -1.06123
   D76        3.09339   0.00002  -0.00160   0.00019  -0.00141   3.09198
   D77        1.07094   0.00001  -0.00129   0.00016  -0.00113   1.06981
   D78        1.04947  -0.00001  -0.00102  -0.00007  -0.00109   1.04838
   D79       -1.08032   0.00001  -0.00140   0.00013  -0.00127  -1.08159
   D80       -3.10277   0.00000  -0.00110   0.00011  -0.00099  -3.10376
   D81        3.13738  -0.00001  -0.00126  -0.00024  -0.00150   3.13588
   D82        1.00759   0.00000  -0.00165  -0.00003  -0.00169   1.00590
   D83       -1.01486  -0.00001  -0.00135  -0.00006  -0.00141  -1.01627
   D84        0.02931  -0.00003  -0.01035  -0.00603  -0.01639   0.01292
   D85       -3.11247  -0.00002  -0.01017  -0.00529  -0.01548  -3.12794
   D86        2.15589  -0.00002  -0.01021  -0.00621  -0.01642   2.13947
   D87       -0.98589  -0.00002  -0.01003  -0.00547  -0.01551  -1.00140
   D88       -2.09786  -0.00003  -0.01015  -0.00622  -0.01637  -2.11423
   D89        1.04355  -0.00003  -0.00997  -0.00549  -0.01546   1.02809
   D90        3.14102   0.00000  -0.00062   0.00063   0.00000   3.14102
   D91       -0.01247   0.00001  -0.00057   0.00064   0.00007  -0.01239
   D92       -0.00041   0.00000  -0.00078  -0.00001  -0.00080  -0.00121
   D93        3.12929   0.00001  -0.00073   0.00000  -0.00072   3.12857
   D94        3.14058  -0.00001   0.00076  -0.00075   0.00002   3.14060
   D95        0.01319  -0.00001  -0.00084  -0.00052  -0.00135   0.01184
   D96       -0.00115  -0.00001   0.00090  -0.00019   0.00072  -0.00043
   D97       -3.12855  -0.00001  -0.00070   0.00004  -0.00066  -3.12920
   D98        0.00186   0.00001   0.00038   0.00021   0.00059   0.00245
   D99        3.09320   0.00003  -0.00032   0.00080   0.00049   3.09369
   D100      -3.12895   0.00000   0.00034   0.00020   0.00053  -3.12842
   D101      -0.03760   0.00002  -0.00036   0.00079   0.00043  -0.03718
   D102       0.00238   0.00002  -0.00071   0.00033  -0.00038   0.00200
   D103      -3.11888  -0.00004   0.00005  -0.00048  -0.00043  -3.11931
   D104       3.12973   0.00001   0.00090   0.00010   0.00100   3.13074
   D105       0.00848  -0.00004   0.00166  -0.00071   0.00095   0.00943
   D106      -0.00258  -0.00002   0.00020  -0.00033  -0.00013  -0.00271
   D107      -3.09390  -0.00003   0.00089  -0.00091  -0.00003  -3.09392
   D108       3.11881   0.00004  -0.00057   0.00048  -0.00009   3.11872
   D109       0.02750   0.00002   0.00012  -0.00011   0.00001   0.02750
   D110       0.36534  -0.00002   0.00251   0.00041   0.00290   0.36824
   D111      -2.89001  -0.00002  -0.00307  -0.00430  -0.00737  -2.89739
   D112       1.92113  -0.00003  -0.00078  -0.00190  -0.00265   1.91847
   D113      -2.93013  -0.00008  -0.00012  -0.00094  -0.00108  -2.93121
   D114      -1.34120   0.00000   0.00467   0.00049   0.00515  -1.33605
   D115      -2.83571   0.00000   0.00171   0.00109   0.00279  -2.83292
   D116       0.19212   0.00000  -0.00386  -0.00362  -0.00748   0.18464
   D117      -1.27993  -0.00001  -0.00158  -0.00122  -0.00276  -1.28269
   D118       0.15201  -0.00006  -0.00092  -0.00026  -0.00119   0.15082
   D119       1.74093   0.00002   0.00388   0.00117   0.00504   1.74597
   D120       0.22240  -0.00002   0.00592   0.00942   0.01509   0.23749
   D121      -1.96687  -0.00008   0.01518   0.01101   0.02606  -1.94081
   D122      -0.02803   0.00011   0.00633   0.00664   0.01303  -0.01500
   D123      -3.05754   0.00012   0.01187   0.01128   0.02321  -3.03433
   D124      -1.60517   0.00011   0.00946   0.00888   0.01839  -1.58678
   D125      -3.01681   0.00018   0.00887   0.00787   0.01681  -2.99999
   D126       1.68446   0.00009   0.00466   0.00662   0.01131   1.69576
   D127      -2.05901  -0.00006   0.01091   0.00616   0.01704  -2.04197
   D128       1.19467  -0.00005   0.01645   0.01080   0.02723   1.22189
   D129       2.64704  -0.00006   0.01403   0.00840   0.02240   2.66944
   D130       1.23540   0.00001   0.01345   0.00739   0.02083   1.25623
   D131      -0.34652  -0.00008   0.00924   0.00614   0.01532  -0.33120
   D132       0.83045   0.00002   0.00790   0.00329   0.01116   0.84161
   D133      -2.32947  -0.00001   0.00840   0.00136   0.00973  -2.31974
   D134       0.09580   0.00004  -0.00443  -0.00102  -0.00547   0.09033
   D135      -3.09152  -0.00001   0.00402  -0.00222   0.00179  -3.08973
   D136      -3.02825   0.00008  -0.00491   0.00082  -0.00411  -3.03236
   D137       0.06761   0.00002   0.00354  -0.00038   0.00315   0.07076
   D138      -1.15431   0.00003  -0.00204   0.00123  -0.00081  -1.15512
   D139       0.88917   0.00004  -0.00202   0.00125  -0.00078   0.88839
   D140       3.01907   0.00001  -0.00167   0.00109  -0.00058   3.01848
   D141       1.96985   0.00000  -0.00158  -0.00061  -0.00218   1.96767
   D142      -2.26985   0.00000  -0.00156  -0.00059  -0.00215  -2.27200
   D143      -0.13996  -0.00002  -0.00120  -0.00075  -0.00195  -0.14191
   D144      -3.12316  -0.00003  -0.00548  -0.00137  -0.00684  -3.13000
   D145       1.41067   0.00012  -0.00314  -0.00087  -0.00401   1.40666
   D146      -1.50390  -0.00002  -0.00648  -0.00369  -0.01018  -1.51408
   D147      -0.12674  -0.00011  -0.00502  -0.00326  -0.00829  -0.13503
   D148      -1.60160   0.00003   0.00424   0.00079   0.00502  -1.59659
   D149       0.41800  -0.00001   0.00443   0.00074   0.00517   0.42317
   D150       2.49824  -0.00001   0.00371   0.00075   0.00446   2.50270
   D151       1.58568   0.00009  -0.00420   0.00198  -0.00224   1.58344
   D152      -2.67790   0.00005  -0.00402   0.00194  -0.00208  -2.67999
   D153      -0.59767   0.00005  -0.00474   0.00195  -0.00279  -0.60047
   D154       0.71463   0.00000  -0.00247   0.00055  -0.00191   0.71272
   D155      -2.49038  -0.00001  -0.00058  -0.00031  -0.00088  -2.49126
   D156      -1.35714   0.00003  -0.00220   0.00075  -0.00146  -1.35859
   D157       1.72104   0.00001  -0.00031  -0.00012  -0.00043   1.72061
   D158       2.87925   0.00000  -0.00186   0.00062  -0.00125   2.87800
   D159      -0.32576  -0.00001   0.00002  -0.00024  -0.00022  -0.32598
   D160       0.92867  -0.00002   0.00718   0.00204   0.00924   0.93791
   D161      -2.14462   0.00000   0.00512   0.00298   0.00812  -2.13650
   D162       0.01700  -0.00004   0.00271   0.00039   0.00310   0.02010
   D163      -2.95699  -0.00001  -0.00207   0.00020  -0.00187  -2.95886
   D164       3.09380  -0.00006   0.00461  -0.00050   0.00411   3.09791
   D165       0.11981  -0.00004  -0.00017  -0.00070  -0.00086   0.11895
   D166      -2.64956   0.00010   0.00067   0.00230   0.00296  -2.64659
   D167       0.50123   0.00010  -0.00014   0.00142   0.00131   0.50254
   D168      -1.17189  -0.00007  -0.00152   0.00072  -0.00077  -1.17266
   D169       2.09995   0.00008   0.00271   0.00270   0.00543   2.10538
   D170      -2.95437   0.00007  -0.01017  -0.00342  -0.01359  -2.96796
   D171      -0.88135   0.00004  -0.00987  -0.00354  -0.01342  -0.89477
   D172       1.23843  -0.00001  -0.00892  -0.00345  -0.01236   1.22606
   D173       0.35365   0.00010  -0.01490  -0.00360  -0.01850   0.33516
   D174       2.42667   0.00007  -0.01460  -0.00372  -0.01832   2.40835
   D175      -1.73674   0.00002  -0.01365  -0.00362  -0.01727  -1.75400
   D176       1.07324  -0.00001  -0.00397   0.00061  -0.00336   1.06988
   D177       3.11610   0.00004  -0.00359   0.00102  -0.00257   3.11353
   D178      -1.04421   0.00003  -0.00388   0.00061  -0.00327  -1.04748
   D179      -0.92634  -0.00003  -0.00398   0.00015  -0.00382  -0.93016
   D180       1.11652   0.00002  -0.00359   0.00056  -0.00303   1.11349
   D181      -3.04379   0.00001  -0.00389   0.00015  -0.00373  -3.04752
   D182      -3.03630  -0.00003  -0.00413   0.00015  -0.00398  -3.04028
   D183      -0.99345   0.00002  -0.00375   0.00056  -0.00319  -0.99663
   D184       1.12943   0.00001  -0.00404   0.00015  -0.00389   1.12554
   D185      -3.06903  -0.00002  -0.00369  -0.00122  -0.00492  -3.07394
   D186      -0.98263  -0.00002  -0.00348  -0.00106  -0.00454  -0.98716
   D187       1.11841  -0.00001  -0.00362  -0.00107  -0.00469   1.11372
   D188      -1.06081   0.00001  -0.00325  -0.00076  -0.00401  -1.06482
   D189       1.02559   0.00001  -0.00304  -0.00059  -0.00364   1.02196
   D190       3.12662   0.00002  -0.00318  -0.00061  -0.00378   3.12284
   D191       1.03396   0.00001  -0.00340  -0.00077  -0.00417   1.02979
   D192       3.12036   0.00001  -0.00319  -0.00060  -0.00379   3.11656
   D193      -1.06180   0.00001  -0.00332  -0.00062  -0.00394  -1.06574
   D194      -2.58468   0.00003   0.01225   0.00557   0.01783  -2.56685
   D195       0.58947  -0.00002   0.01260   0.00532   0.01792   0.60739
   D196       1.54804   0.00003   0.01308   0.00562   0.01870   1.56673
   D197      -1.56100  -0.00003   0.01343   0.00536   0.01879  -1.54221
   D198      -0.42841   0.00003   0.01187   0.00529   0.01716  -0.41125
   D199       2.74574  -0.00003   0.01222   0.00503   0.01726   2.76299
   D200      -3.13169  -0.00007   0.00032  -0.00088  -0.00056  -3.13225
   D201      -0.02347  -0.00002  -0.00007  -0.00062  -0.00069  -0.02416
   D202      -3.07564   0.00000   0.00150  -0.00120   0.00030  -3.07534
   D203      -1.33020  -0.00016  -0.00143  -0.00199  -0.00342  -1.33362
   D204       1.58382  -0.00001   0.00184   0.00077   0.00263   1.58645
   D205       0.19304   0.00004   0.00003   0.00025   0.00026   0.19331
   D206      -0.01666   0.00000  -0.00030  -0.00025  -0.00054  -0.01721
   D207       2.99281   0.00001   0.00031   0.00060   0.00091   2.99372
   D208      -3.12505  -0.00005   0.00007  -0.00053  -0.00046  -3.12551
   D209      -0.11559  -0.00004   0.00068   0.00032   0.00100  -0.11459
         Item               Value     Threshold  Converged?
 Maximum Force            0.001161     0.000450     NO 
 RMS     Force            0.000089     0.000300     YES
 Maximum Displacement     0.303627     0.001800     NO 
 RMS     Displacement     0.064663     0.001200     NO 
 Predicted change in Energy=-2.466826D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.863719    1.005571    1.095994
      2          6           0       -6.182285    0.002183   -0.032220
      3          6           0       -5.153416   -1.140169   -0.140295
      4          6           0       -3.792423   -0.704273   -0.669135
      5          8           0       -3.588304    0.358005   -1.308619
      6          8           0       -2.801498   -1.599077   -0.411504
      7          6           0       -2.877460    4.569186   -1.751113
      8          6           0       -1.568150    4.674414   -2.562029
      9          6           0       -0.593551    3.578040   -2.224598
     10          6           0       -0.679129    2.499370   -1.358487
     11          7           0        0.669722    3.455602   -2.831083
     12          6           0        1.293937    2.334515   -2.336328
     13          7           0        0.498830    1.741585   -1.437960
     14          6           0        4.143308    3.750969    2.542510
     15          6           0        4.569288    2.284464    2.763059
     16          6           0        3.727795    1.304900    1.988774
     17          6           0        2.663708    1.469812    1.115161
     18          7           0        3.927944   -0.085138    2.052080
     19          6           0        3.008471   -0.705456    1.241228
     20          7           0        2.234036    0.218332    0.662349
     21          1           0       -4.893630    1.488865    0.923831
     22          1           0       -5.836225    0.505388    2.075338
     23          1           0       -6.626147    1.793182    1.146769
     24          1           0       -7.175455   -0.436968    0.138132
     25          1           0       -6.222935    0.534213   -0.990834
     26          1           0       -5.004147   -1.637760    0.827027
     27          1           0       -5.521348   -1.916136   -0.829264
     28          1           0       -3.373443    3.606497   -1.922224
     29          1           0       -3.568978    5.366691   -2.045301
     30          1           0       -2.684800    4.668710   -0.675758
     31          1           0       -1.806042    4.633500   -3.635991
     32          1           0       -1.103456    5.656017   -2.382546
     33          1           0       -1.493891    2.198725   -0.721392
     34          1           0        1.047748    4.081731   -3.530718
     35          1           0        2.260607    1.974256   -2.647952
     36          1           0        4.236477    4.037341    1.487754
     37          1           0        3.104448    3.913923    2.853878
     38          1           0        4.780092    4.421508    3.129872
     39          1           0        4.511322    2.049678    3.836687
     40          1           0        5.625707    2.168781    2.476642
     41          1           0        2.181023    2.376872    0.794900
     42          1           0        4.628509   -0.552177    2.613914
     43          1           0        2.909731   -1.769926    1.105528
     44          8           0       -0.740407   -0.862305   -1.585263
     45          1           0       -1.132118   -0.189793   -2.182288
     46          1           0       -1.865171   -1.303083   -0.873141
     47          6           0        3.065171   -1.740706   -2.326276
     48          8           0        2.369277   -0.701200   -2.129056
     49          7           0        2.501853   -2.987685   -2.379175
     50          6           0        1.056418   -3.197621   -2.323469
     51          6           0        0.503473   -3.413061   -0.909785
     52          8           0        0.928804   -2.722953    0.078083
     53          7           0       -0.499944   -4.314549   -0.804766
     54          1           0        0.548553   -2.285923   -2.668971
     55          1           0        0.788972   -4.030694   -2.983475
     56          1           0        3.106479   -3.792214   -2.493856
     57          1           0       -0.802990   -4.792650   -1.645987
     58          6           0       -1.311423   -4.502755    0.412247
     59          1           0       -1.922494   -5.401482    0.290577
     60          1           0       -0.656636   -4.639167    1.279238
     61          1           0       -1.965998   -3.637518    0.565588
     62          6           0        4.565788   -1.657876   -2.540955
     63          1           0        4.763247   -1.137430   -3.485573
     64          1           0        5.013544   -1.061695   -1.739419
     65          1           0        5.052298   -2.638270   -2.576429
     66          6           0       -1.753869   -0.225747    4.657162
     67          1           0       -1.845248   -1.314818    4.796411
     68          1           0       -2.591688    0.209580    5.217957
     69          6           0       -1.940391    0.154495    3.169448
     70          1           0       -2.945001   -0.139881    2.829598
     71          1           0       -1.876167    1.240819    3.046370
     72          8           0       -0.610609    0.211879    1.145702
     73          6           0       -0.954446   -0.452620    2.176407
     74          7           0       -0.492722   -1.709945    2.395518
     75          1           0       -0.786790   -2.228223    3.211767
     76          1           0        0.065360   -2.177811    1.672322
     77          6           0       -0.425045    0.276276    5.261706
     78          1           0       -0.355837    1.369630    5.189382
     79          1           0       -0.350264    0.004953    6.321860
     80          1           0        0.442904   -0.150531    4.741722
     81         29           0        0.689360   -0.129393   -0.549982
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0951647      0.0757955      0.0706222
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5084.6742059359 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33506 LenP2D=  121112.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.46D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999972    0.005289    0.001637   -0.005126 Ang=   0.86 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48834619     A.U. after   18 cycles
            NFock= 18  Conv=0.33D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33506 LenP2D=  121112.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000041490    0.000030116   -0.000047966
      3        6           0.000068852   -0.000023000   -0.000117207
      4        6          -0.000040884   -0.000123853    0.000387830
      5        8           0.000156855    0.000100629    0.000000205
      6        8           0.000132281    0.000143025   -0.000071447
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000018679   -0.000029095   -0.000064495
      9        6           0.000303313    0.000268630    0.000246597
     10        6           0.000037862   -0.000249034    0.000074135
     11        7          -0.000064563   -0.000057506   -0.000103704
     12        6           0.000121324   -0.000152000   -0.000009997
     13        7          -0.000362818   -0.000020303   -0.000420662
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000066668    0.000053820    0.000052455
     16        6           0.000218608   -0.000229740   -0.000155576
     17        6          -0.000267520    0.000006894    0.000062574
     18        7          -0.000062857   -0.000074915   -0.000174188
     19        6          -0.000173518    0.000004277    0.000453657
     20        7           0.000386535    0.000081662   -0.000471338
     21        1          -0.000008715    0.000018043   -0.000044410
     22        1           0.000010255   -0.000000831   -0.000003044
     23        1          -0.000015089   -0.000005561    0.000033076
     24        1          -0.000021176   -0.000018309   -0.000021247
     25        1           0.000012906   -0.000026022    0.000016564
     26        1          -0.000029058    0.000015808    0.000004042
     27        1          -0.000003132    0.000066410    0.000020789
     28        1          -0.000006961    0.000011624    0.000043042
     29        1          -0.000023412   -0.000006438   -0.000005964
     30        1           0.000008274    0.000031285    0.000021891
     31        1          -0.000050327    0.000010712   -0.000012903
     32        1          -0.000030292   -0.000014309    0.000044947
     33        1           0.000110414    0.000058682   -0.000024552
     34        1           0.000007561   -0.000003160    0.000007184
     35        1          -0.000002984   -0.000004731   -0.000023919
     36        1           0.000032269   -0.000011440   -0.000011604
     37        1           0.000014963   -0.000010047    0.000001461
     38        1           0.000023713   -0.000001684   -0.000005730
     39        1           0.000047229    0.000014151    0.000008627
     40        1           0.000007560    0.000028544    0.000003592
     41        1          -0.000005531    0.000006709    0.000001199
     42        1           0.000035130    0.000034729    0.000003364
     43        1          -0.000009175   -0.000018883   -0.000111868
     44        8           0.000909831   -0.000397716    0.000874395
     45        1          -0.000648860    0.000247600   -0.000702692
     46        1          -0.000367348   -0.000178554   -0.000368038
     47        6           0.000155308   -0.000457055    0.000051484
     48        8          -0.000270427    0.000056794    0.000026855
     49        7          -0.000103547    0.000258160    0.000340822
     50        6           0.000156735    0.000011218   -0.000248476
     51        6          -0.000073530    0.000077170    0.000529105
     52        8           0.000383033   -0.000209967   -0.000514563
     53        7          -0.000155809    0.000162777   -0.000038318
     54        1          -0.000026834    0.000061639    0.000046569
     55        1          -0.000047390    0.000035588    0.000011262
     56        1          -0.000001750   -0.000042855   -0.000168284
     57        1           0.000098544   -0.000184746   -0.000035219
     58        6           0.000172192    0.000017535   -0.000043029
     59        1          -0.000121052    0.000079376    0.000036992
     60        1          -0.000006286   -0.000075067    0.000004808
     61        1          -0.000037243   -0.000055597   -0.000002195
     62        6          -0.000066813    0.000055612   -0.000133674
     63        1          -0.000003801   -0.000017621    0.000011704
     64        1           0.000022232    0.000023611    0.000023510
     65        1           0.000002534   -0.000006083    0.000014795
     66        6           0.000098051    0.000019549    0.000014197
     67        1          -0.000020480    0.000010866   -0.000002022
     68        1          -0.000010091    0.000014181    0.000007280
     69        6          -0.000091328    0.000047208    0.000076104
     70        1          -0.000055699   -0.000016877   -0.000062063
     71        1          -0.000022939   -0.000050686   -0.000008753
     72        8          -0.000165591    0.000747532    0.000430271
     73        6           0.000631335   -0.000639675   -0.000091399
     74        7          -0.000188768    0.000448496    0.000055769
     75        1          -0.000001865   -0.000053549    0.000039551
     76        1           0.000067229   -0.000145006    0.000012527
     77        6          -0.000029221   -0.000043393   -0.000033696
     78        1           0.000003718    0.000014566    0.000009725
     79        1          -0.000013131   -0.000004863   -0.000005890
     80        1          -0.000005975    0.000001868   -0.000010353
     81       29          -0.000490171    0.000283571    0.000301413
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000909831 RMS     0.000189957

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001153639 RMS     0.000100343
 Search for a local minimum.
 Step number  22 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
 DE= -2.97D-05 DEPred=-2.47D-05 R= 1.20D+00
 TightC=F SS=  1.41D+00  RLast= 2.00D-01 DXNew= 9.9605D-01 6.0135D-01
 Trust test= 1.20D+00 RLast= 2.00D-01 DXMaxT set to 6.01D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0 -1  0 -1
 ITU=  1  0
     Eigenvalues ---    0.00043   0.00226   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00234   0.00290   0.00339   0.00443   0.00518
     Eigenvalues ---    0.00550   0.00566   0.00681   0.00732   0.00875
     Eigenvalues ---    0.00922   0.01032   0.01138   0.01192   0.01254
     Eigenvalues ---    0.01316   0.01372   0.01444   0.01469   0.01510
     Eigenvalues ---    0.01607   0.01643   0.01824   0.01836   0.01848
     Eigenvalues ---    0.01908   0.01983   0.02015   0.02098   0.02160
     Eigenvalues ---    0.02222   0.02277   0.02286   0.02351   0.02508
     Eigenvalues ---    0.02572   0.02720   0.02791   0.03084   0.03183
     Eigenvalues ---    0.03214   0.03307   0.03418   0.03509   0.03675
     Eigenvalues ---    0.03952   0.04045   0.04142   0.04282   0.04686
     Eigenvalues ---    0.04715   0.04764   0.04817   0.05104   0.05151
     Eigenvalues ---    0.05184   0.05365   0.05372   0.05382   0.05406
     Eigenvalues ---    0.05427   0.05457   0.05473   0.05477   0.05526
     Eigenvalues ---    0.05529   0.05588   0.06291   0.06748   0.06916
     Eigenvalues ---    0.07321   0.07482   0.07549   0.07687   0.08135
     Eigenvalues ---    0.08361   0.08487   0.08703   0.09351   0.09427
     Eigenvalues ---    0.09599   0.09794   0.09821   0.10047   0.10158
     Eigenvalues ---    0.10290   0.10724   0.10900   0.11651   0.12050
     Eigenvalues ---    0.12253   0.12341   0.12853   0.12917   0.13126
     Eigenvalues ---    0.13329   0.13583   0.13903   0.14740   0.15417
     Eigenvalues ---    0.15881   0.15917   0.15980   0.15989   0.15991
     Eigenvalues ---    0.15996   0.15997   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16002   0.16003   0.16005
     Eigenvalues ---    0.16007   0.16019   0.16024   0.16035   0.16058
     Eigenvalues ---    0.16087   0.16272   0.16519   0.16951   0.18534
     Eigenvalues ---    0.20121   0.21239   0.21893   0.21938   0.21961
     Eigenvalues ---    0.22037   0.22245   0.22426   0.22517   0.22785
     Eigenvalues ---    0.22912   0.23185   0.23504   0.24014   0.24355
     Eigenvalues ---    0.24688   0.24835   0.24996   0.25062   0.25105
     Eigenvalues ---    0.25374   0.27734   0.27980   0.28145   0.28159
     Eigenvalues ---    0.28177   0.28237   0.28304   0.29553   0.29994
     Eigenvalues ---    0.30285   0.30825   0.31518   0.31752   0.32297
     Eigenvalues ---    0.33514   0.33590   0.33618   0.33624   0.33633
     Eigenvalues ---    0.33636   0.33639   0.33680   0.33753   0.33848
     Eigenvalues ---    0.33900   0.33908   0.33927   0.33949   0.33961
     Eigenvalues ---    0.33974   0.34011   0.34021   0.34030   0.34047
     Eigenvalues ---    0.34067   0.34105   0.34108   0.34152   0.34171
     Eigenvalues ---    0.34174   0.34189   0.34206   0.34276   0.34277
     Eigenvalues ---    0.34348   0.34412   0.35076   0.35967   0.36273
     Eigenvalues ---    0.36316   0.36384   0.36548   0.39505   0.39626
     Eigenvalues ---    0.42486   0.42636   0.44229   0.45295   0.45431
     Eigenvalues ---    0.45606   0.45618   0.45776   0.45893   0.46273
     Eigenvalues ---    0.49178   0.49345   0.49426   0.50237   0.53237
     Eigenvalues ---    0.53765   0.55048   0.55166   0.55564   0.58139
     Eigenvalues ---    0.72397   0.74897   0.75610   0.796861000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19   18
 RFO step:  Lambda=-9.11210103D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.41695    0.07760   -0.50960   -0.31387    0.32892
 Iteration  1 RMS(Cart)=  0.04807592 RMS(Int)=  0.00020741
 Iteration  2 RMS(Cart)=  0.00055079 RMS(Int)=  0.00002939
 Iteration  3 RMS(Cart)=  0.00000029 RMS(Int)=  0.00002939
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00005   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296  -0.00002   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00001   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00005   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00008   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00005   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00009   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248  -0.00006   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564  -0.00001   0.00000   0.00000   0.00000   4.71564
    R1        2.91602  -0.00001  -0.00007   0.00003  -0.00004   2.91598
    R2        2.07378   0.00001  -0.00004  -0.00003  -0.00007   2.07371
    R3        2.07874   0.00000  -0.00001  -0.00003  -0.00003   2.07871
    R4        2.07372   0.00000   0.00002  -0.00001   0.00001   2.07372
    R5        2.91240  -0.00004  -0.00022  -0.00015  -0.00037   2.91203
    R6        2.07720  -0.00003   0.00005  -0.00001   0.00004   2.07725
    R7        2.07324   0.00000   0.00003   0.00003   0.00007   2.07330
    R8        2.87957  -0.00003   0.00019   0.00008   0.00026   2.87983
    R9        2.07491   0.00002   0.00016   0.00015   0.00031   2.07522
   R10        2.08057   0.00003  -0.00004  -0.00002  -0.00006   2.08051
   R11        2.37463  -0.00003   0.00018   0.00012   0.00029   2.37492
   R12        2.56960  -0.00010  -0.00074  -0.00036  -0.00107   2.56853
   R13        5.03399   0.00021   0.04201   0.03209   0.07405   5.10804
   R14        2.05053   0.00013   0.00141   0.00143   0.00287   2.05340
   R15        2.91713  -0.00006   0.00012  -0.00001   0.00011   2.91725
   R16        2.07186   0.00000   0.00000  -0.00001  -0.00001   2.07184
   R17        2.07074  -0.00001   0.00001   0.00001   0.00003   2.07078
   R18        2.07303   0.00002  -0.00001   0.00000  -0.00002   2.07301
   R19        2.84449  -0.00004  -0.00002  -0.00002  -0.00005   2.84444
   R20        2.08012   0.00000   0.00006   0.00003   0.00009   2.08021
   R21        2.08016   0.00004  -0.00001   0.00001  -0.00001   2.08015
   R22        2.61916  -0.00016   0.00011  -0.00006   0.00003   2.61919
   R23        2.65819   0.00007  -0.00023   0.00007  -0.00016   2.65803
   R24        2.65111   0.00027   0.00005   0.00037   0.00041   2.65152
   R25        2.03540   0.00009   0.00015   0.00018   0.00033   2.03573
   R26        2.59881  -0.00004   0.00007  -0.00007   0.00001   2.59882
   R27        1.91267  -0.00001   0.00002  -0.00001   0.00001   1.91268
   R28        2.52886   0.00002   0.00010   0.00000   0.00010   2.52896
   R29        2.03648   0.00001  -0.00003   0.00000  -0.00003   2.03645
   R30        3.93016   0.00032  -0.00480   0.00028  -0.00454   3.92562
   R31        2.91578  -0.00004  -0.00003  -0.00002  -0.00004   2.91574
   R32        2.07285   0.00001   0.00001   0.00000   0.00000   2.07285
   R33        2.07245   0.00002   0.00000   0.00000   0.00000   2.07245
   R34        2.07019  -0.00002   0.00001  -0.00001   0.00000   2.07019
   R35        2.84538  -0.00003  -0.00007   0.00000  -0.00008   2.84531
   R36        2.07970   0.00001   0.00003   0.00002   0.00005   2.07974
   R37        2.07993   0.00000   0.00002  -0.00003  -0.00001   2.07993
   R38        2.62031  -0.00016   0.00013  -0.00010   0.00001   2.62032
   R39        2.65658  -0.00003  -0.00028   0.00001  -0.00027   2.65630
   R40        2.64282   0.00015  -0.00025   0.00007  -0.00019   2.64263
   R41        2.03381  -0.00001  -0.00004  -0.00003  -0.00006   2.03375
   R42        2.59637  -0.00015   0.00030  -0.00006   0.00025   2.59662
   R43        1.91281   0.00000   0.00000   0.00000   0.00000   1.91280
   R44        2.52704   0.00011  -0.00010   0.00005  -0.00006   2.52698
   R45        2.03640   0.00000  -0.00010  -0.00001  -0.00011   2.03629
   R46        3.76842  -0.00027   0.00089  -0.00029   0.00059   3.76901
   R47        1.85362  -0.00003  -0.00002  -0.00022  -0.00022   1.85340
   R48        2.65000  -0.00039  -0.00383  -0.00271  -0.00650   2.64350
   R49        3.61190   0.00009   0.00085   0.00068   0.00152   3.61342
   R50        2.39312  -0.00019  -0.00013  -0.00019  -0.00033   2.39280
   R51        2.58767   0.00027   0.00027   0.00035   0.00063   2.58830
   R52        2.86890   0.00006  -0.00011  -0.00001  -0.00012   2.86878
   R53        4.48887   0.00003   0.01025   0.00812   0.01835   4.50722
   R54        2.76214   0.00016  -0.00038   0.00003  -0.00033   2.76181
   R55        1.91413   0.00000  -0.00001  -0.00003  -0.00004   1.91408
   R56        2.89730   0.00009  -0.00016   0.00009  -0.00004   2.89726
   R57        2.07740  -0.00008  -0.00043  -0.00026  -0.00069   2.07671
   R58        2.07108   0.00000   0.00001  -0.00003  -0.00002   2.07106
   R59        2.41489  -0.00035   0.00059   0.00012   0.00073   2.41562
   R60        2.55676  -0.00008  -0.00065  -0.00027  -0.00092   2.55584
   R61        5.06304  -0.00017  -0.02883  -0.02055  -0.04938   5.01366
   R62        1.91606  -0.00001   0.00003  -0.00001   0.00002   1.91609
   R63        2.78697   0.00000   0.00012   0.00014   0.00026   2.78723
   R64        2.06657  -0.00002  -0.00004  -0.00002  -0.00006   2.06651
   R65        2.06925  -0.00001   0.00008   0.00002   0.00011   2.06936
   R66        2.07062   0.00002  -0.00004   0.00000  -0.00005   2.07057
   R67        2.07195   0.00000   0.00002  -0.00002   0.00000   2.07195
   R68        2.06869   0.00000  -0.00001   0.00002   0.00002   2.06871
   R69        2.06933  -0.00001   0.00003   0.00001   0.00004   2.06937
   R70        2.08197   0.00001  -0.00003  -0.00005  -0.00008   2.08189
   R71        2.07521  -0.00001   0.00000  -0.00002  -0.00002   2.07519
   R72        2.92308  -0.00002   0.00050   0.00021   0.00071   2.92378
   R73        2.91733   0.00003  -0.00022  -0.00004  -0.00026   2.91708
   R74        2.07990  -0.00004   0.00005   0.00000   0.00004   2.07994
   R75        2.06955   0.00005  -0.00020  -0.00002  -0.00022   2.06933
   R76        2.88256  -0.00010  -0.00011  -0.00008  -0.00019   2.88237
   R77        2.40681  -0.00013   0.00002  -0.00019  -0.00017   2.40664
   R78        4.08886   0.00042  -0.00158   0.00227   0.00070   4.08955
   R79        2.56479   0.00028   0.00028   0.00036   0.00064   2.56543
   R80        1.90979   0.00000   0.00001   0.00000   0.00001   1.90980
   R81        1.93949  -0.00010   0.00002  -0.00018  -0.00016   1.93934
   R82        2.07478  -0.00001   0.00003   0.00000   0.00003   2.07481
   R83        2.07279  -0.00001   0.00000  -0.00001  -0.00002   2.07278
   R84        2.07516   0.00001   0.00001   0.00001   0.00002   2.07518
    A1        1.93281  -0.00008   0.00036  -0.00011   0.00025   1.93306
    A2        1.93951   0.00000   0.00000  -0.00009  -0.00009   1.93943
    A3        1.93595   0.00007  -0.00020   0.00004  -0.00016   1.93579
    A4        1.89423   0.00003  -0.00018   0.00005  -0.00013   1.89411
    A5        1.88110   0.00001  -0.00002   0.00007   0.00005   1.88116
    A6        1.87814  -0.00002   0.00004   0.00004   0.00008   1.87821
    A7        1.97733  -0.00023   0.00067  -0.00014   0.00054   1.97787
    A8        1.91029   0.00009  -0.00038   0.00002  -0.00035   1.90993
    A9        1.90833   0.00003   0.00002  -0.00005  -0.00004   1.90829
   A10        1.89434   0.00007  -0.00029   0.00000  -0.00029   1.89404
   A11        1.89960   0.00009   0.00000   0.00024   0.00024   1.89984
   A12        1.87096  -0.00004  -0.00006  -0.00007  -0.00013   1.87083
   A13        1.99168  -0.00014   0.00131   0.00056   0.00185   1.99352
   A14        1.94431   0.00004  -0.00019  -0.00024  -0.00042   1.94389
   A15        1.92111   0.00008   0.00011   0.00070   0.00082   1.92193
   A16        1.89016   0.00001  -0.00029  -0.00046  -0.00074   1.88942
   A17        1.85763   0.00006  -0.00050  -0.00016  -0.00065   1.85697
   A18        1.85181  -0.00004  -0.00060  -0.00048  -0.00108   1.85073
   A19        2.16944   0.00002   0.00030   0.00021   0.00053   2.16997
   A20        1.97892   0.00007  -0.00068  -0.00050  -0.00113   1.97778
   A21        2.13452  -0.00009   0.00036   0.00028   0.00059   2.13511
   A22        1.71412   0.00004  -0.00578  -0.00459  -0.01050   1.70362
   A23        1.94843  -0.00005   0.00257   0.00155   0.00410   1.95253
   A24        1.94075   0.00003   0.00027   0.00015   0.00042   1.94117
   A25        1.92262  -0.00003  -0.00011   0.00003  -0.00009   1.92253
   A26        1.93885   0.00002  -0.00018  -0.00009  -0.00027   1.93858
   A27        1.88774   0.00001  -0.00003   0.00000  -0.00004   1.88770
   A28        1.88820  -0.00004  -0.00021  -0.00028  -0.00048   1.88772
   A29        1.88386   0.00001   0.00026   0.00020   0.00046   1.88432
   A30        1.96249   0.00008  -0.00038  -0.00009  -0.00049   1.96200
   A31        1.90359   0.00004  -0.00007   0.00016   0.00010   1.90369
   A32        1.91048  -0.00005   0.00012   0.00003   0.00015   1.91064
   A33        1.90877  -0.00005   0.00011   0.00004   0.00016   1.90892
   A34        1.91733  -0.00004   0.00033  -0.00012   0.00022   1.91755
   A35        1.85820   0.00002  -0.00011  -0.00001  -0.00012   1.85808
   A36        2.30093   0.00029  -0.00153  -0.00002  -0.00158   2.29935
   A37        2.15103  -0.00032   0.00129  -0.00016   0.00114   2.15218
   A38        1.83086   0.00004   0.00020   0.00019   0.00039   1.83125
   A39        1.91042  -0.00002  -0.00028  -0.00028  -0.00055   1.90987
   A40        2.25695   0.00000  -0.00034  -0.00028  -0.00062   2.25633
   A41        2.11518   0.00002   0.00066   0.00051   0.00117   2.11636
   A42        1.90020   0.00002   0.00005   0.00000   0.00005   1.90025
   A43        2.18904  -0.00002   0.00022   0.00000   0.00023   2.18927
   A44        2.19377   0.00000  -0.00026  -0.00001  -0.00026   2.19351
   A45        1.91030   0.00001  -0.00018  -0.00007  -0.00024   1.91006
   A46        2.18418  -0.00002   0.00003  -0.00004  -0.00001   2.18417
   A47        2.18826   0.00001   0.00014   0.00013   0.00027   2.18853
   A48        1.87296  -0.00005   0.00021   0.00015   0.00035   1.87331
   A49        2.13965  -0.00029  -0.00156  -0.00085  -0.00246   2.13719
   A50        2.25337   0.00035   0.00205   0.00149   0.00355   2.25692
   A51        1.94135   0.00002   0.00007   0.00006   0.00013   1.94148
   A52        1.94138   0.00000  -0.00002  -0.00008  -0.00009   1.94129
   A53        1.92265   0.00002  -0.00007   0.00006  -0.00001   1.92264
   A54        1.89091  -0.00002   0.00002  -0.00002   0.00000   1.89091
   A55        1.88219   0.00000   0.00018   0.00010   0.00028   1.88247
   A56        1.88331  -0.00001  -0.00018  -0.00012  -0.00030   1.88301
   A57        1.97201   0.00000   0.00002  -0.00006  -0.00005   1.97195
   A58        1.90463   0.00001  -0.00013  -0.00004  -0.00016   1.90447
   A59        1.90465   0.00002  -0.00001   0.00012   0.00012   1.90476
   A60        1.91074  -0.00002   0.00011  -0.00007   0.00005   1.91079
   A61        1.91157  -0.00001   0.00011   0.00002   0.00013   1.91170
   A62        1.85667   0.00001  -0.00012   0.00003  -0.00009   1.85658
   A63        2.31242   0.00021  -0.00066   0.00012  -0.00057   2.31186
   A64        2.14188  -0.00022   0.00052  -0.00009   0.00046   2.14234
   A65        1.82888   0.00001   0.00014  -0.00003   0.00011   1.82899
   A66        1.91064   0.00004  -0.00016   0.00007  -0.00008   1.91056
   A67        2.25478  -0.00002  -0.00019  -0.00010  -0.00029   2.25449
   A68        2.11770  -0.00002   0.00035   0.00002   0.00037   2.11807
   A69        1.90135   0.00005  -0.00005   0.00003  -0.00002   1.90133
   A70        2.18924   0.00002   0.00021   0.00000   0.00022   2.18946
   A71        2.19252  -0.00006  -0.00015  -0.00003  -0.00019   2.19233
   A72        1.90831   0.00003  -0.00016   0.00002  -0.00014   1.90817
   A73        2.19151   0.00005  -0.00032  -0.00004  -0.00035   2.19117
   A74        2.18317  -0.00008   0.00048   0.00002   0.00051   2.18367
   A75        1.87559  -0.00012   0.00023  -0.00009   0.00014   1.87573
   A76        2.20292  -0.00006   0.00042  -0.00006   0.00032   2.20324
   A77        2.20347   0.00018  -0.00066   0.00019  -0.00044   2.20303
   A78        1.77653   0.00006   0.00464   0.00333   0.00792   1.78445
   A79        1.94497   0.00009  -0.00638  -0.00113  -0.00737   1.93760
   A80        2.03248   0.00015  -0.00458  -0.00094  -0.00563   2.02685
   A81        1.88554  -0.00023  -0.01238  -0.01014  -0.02250   1.86304
   A82        2.12640   0.00013  -0.00046  -0.00021  -0.00069   2.12571
   A83        2.11812   0.00002   0.00039   0.00034   0.00074   2.11885
   A84        2.03851  -0.00015   0.00006  -0.00010  -0.00003   2.03848
   A85        2.33193  -0.00009  -0.00526  -0.00372  -0.00904   2.32288
   A86        2.13665   0.00006  -0.00088  -0.00041  -0.00128   2.13537
   A87        2.07386  -0.00005   0.00058   0.00022   0.00079   2.07465
   A88        2.07205  -0.00002   0.00045   0.00015   0.00059   2.07264
   A89        1.99541   0.00002  -0.00050   0.00009  -0.00041   1.99500
   A90        1.90261   0.00000  -0.00029  -0.00026  -0.00055   1.90206
   A91        1.90450  -0.00003   0.00035   0.00003   0.00038   1.90488
   A92        1.81287  -0.00007   0.00046   0.00016   0.00063   1.81350
   A93        1.93955   0.00005   0.00040  -0.00004   0.00035   1.93990
   A94        1.90540   0.00003  -0.00046   0.00002  -0.00044   1.90496
   A95        2.11398  -0.00016  -0.00066  -0.00007  -0.00071   2.11327
   A96        2.01825   0.00003   0.00045   0.00010   0.00054   2.01879
   A97        2.14917   0.00013   0.00028   0.00003   0.00029   2.14945
   A98        1.88788   0.00039   0.00343   0.00328   0.00673   1.89461
   A99        2.06172   0.00001  -0.00019  -0.00013  -0.00031   2.06141
   A100       2.16175  -0.00007   0.00057   0.00006   0.00064   2.16238
   A101       2.04880   0.00005  -0.00002   0.00002   0.00000   2.04880
   A102       1.89708   0.00001  -0.00028  -0.00010  -0.00037   1.89670
   A103       1.91797  -0.00003   0.00024   0.00013   0.00037   1.91834
   A104       1.92134  -0.00005   0.00018   0.00011   0.00029   1.92163
   A105       1.89637  -0.00001   0.00000  -0.00012  -0.00012   1.89625
   A106       1.90785   0.00010  -0.00022   0.00000  -0.00022   1.90763
   A107       1.92282  -0.00001   0.00006  -0.00002   0.00004   1.92285
   A108       1.90259   0.00002   0.00006  -0.00003   0.00003   1.90262
   A109       1.90760  -0.00005  -0.00016  -0.00005  -0.00021   1.90739
   A110       1.97674   0.00000   0.00008   0.00006   0.00014   1.97687
   A111       1.87407   0.00001   0.00008  -0.00001   0.00007   1.87414
   A112       1.89342   0.00001  -0.00019   0.00009  -0.00010   1.89332
   A113       1.90666   0.00000   0.00013  -0.00006   0.00007   1.90673
   A114       1.83800  -0.00002   0.00028   0.00027   0.00055   1.83856
   A115       1.93323   0.00004  -0.00020   0.00005  -0.00015   1.93308
   A116       1.92128   0.00004   0.00010  -0.00007   0.00003   1.92130
   A117       1.87728   0.00006  -0.00003   0.00020   0.00017   1.87745
   A118       1.90478   0.00003   0.00030   0.00022   0.00052   1.90530
   A119       1.98285  -0.00015  -0.00039  -0.00059  -0.00098   1.98187
   A120       1.91909   0.00009  -0.00016   0.00021   0.00006   1.91915
   A121       1.92288   0.00001   0.00006   0.00005   0.00011   1.92300
   A122       2.03796  -0.00007  -0.00116  -0.00096  -0.00213   2.03583
   A123       1.85889  -0.00001   0.00045   0.00021   0.00066   1.85956
   A124       1.85719  -0.00004   0.00073   0.00054   0.00127   1.85846
   A125       1.85848   0.00002   0.00024   0.00005   0.00028   1.85876
   A126       2.36616   0.00115  -0.00132  -0.00023  -0.00155   2.36460
   A127       2.08711   0.00003   0.00035   0.00073   0.00108   2.08819
   A128       2.07545  -0.00001  -0.00058  -0.00054  -0.00113   2.07432
   A129       2.12015  -0.00001   0.00027  -0.00017   0.00010   2.12026
   A130       2.10190   0.00001  -0.00017   0.00010  -0.00007   2.10183
   A131       2.08695  -0.00012  -0.00017  -0.00047  -0.00064   2.08630
   A132       2.08697   0.00011   0.00044   0.00051   0.00095   2.08792
   A133       1.93082   0.00000  -0.00007  -0.00002  -0.00009   1.93073
   A134       1.93557   0.00002   0.00003   0.00007   0.00010   1.93566
   A135       1.94821  -0.00001  -0.00022  -0.00019  -0.00040   1.94780
   A136       1.88147  -0.00001   0.00019   0.00009   0.00028   1.88175
   A137       1.88182   0.00000   0.00003   0.00009   0.00012   1.88194
   A138       1.88351   0.00000   0.00006  -0.00003   0.00003   1.88354
   A139       1.74534  -0.00008  -0.00234  -0.00043  -0.00278   1.74256
   A140       1.61598  -0.00006  -0.00093  -0.00235  -0.00327   1.61271
   A141       1.56831   0.00001  -0.00254  -0.00164  -0.00416   1.56415
   A142       1.70891   0.00005  -0.00110  -0.00040  -0.00151   1.70740
   A143       2.92020   0.00014   0.00316   0.00270   0.00587   2.92607
   A144       1.46892  -0.00008  -0.00243  -0.00084  -0.00326   1.46567
   A145       1.52784   0.00021   0.00213   0.00229   0.00444   1.53228
   A146       1.53223   0.00002  -0.00194  -0.00052  -0.00250   1.52973
   A147       1.64752   0.00009   0.00237   0.00074   0.00311   1.65064
   A148       1.39249  -0.00007   0.00101   0.00039   0.00139   1.39388
   A149       1.60634  -0.00003   0.00328   0.00146   0.00472   1.61106
   A150       1.42994   0.00004   0.00090   0.00151   0.00239   1.43233
   A151       1.59346  -0.00008   0.00343   0.00101   0.00446   1.59792
   A152       3.05102   0.00024   0.00671   0.00498   0.01167   3.06269
   A153       3.27318   0.00013  -0.00020   0.00186   0.00166   3.27484
   A154       3.27722   0.00006  -0.00365  -0.00204  -0.00567   3.27155
   A155       3.20824  -0.00004   0.00235   0.00167   0.00406   3.21229
   A156       3.29945  -0.00003   0.00202   0.00045   0.00248   3.30192
   A157       3.26050   0.00006   0.00539   0.00179   0.00718   3.26768
    D1        1.06689  -0.00001   0.00114   0.00058   0.00171   1.06860
    D2       -3.09967  -0.00001   0.00095   0.00050   0.00145  -3.09822
    D3       -1.05507   0.00001   0.00067   0.00040   0.00106  -1.05401
    D4       -1.03987   0.00001   0.00112   0.00065   0.00176  -1.03811
    D5        1.07675   0.00000   0.00093   0.00057   0.00150   1.07825
    D6        3.12135   0.00002   0.00065   0.00047   0.00112   3.12247
    D7       -3.12842  -0.00001   0.00121   0.00062   0.00183  -3.12659
    D8       -1.01180  -0.00001   0.00102   0.00054   0.00157  -1.01023
    D9        1.03280   0.00001   0.00074   0.00044   0.00119   1.03399
   D10       -1.23252   0.00006  -0.00516  -0.00121  -0.00636  -1.23889
   D11        0.91452   0.00000  -0.00470  -0.00158  -0.00628   0.90824
   D12        2.96368   0.00002  -0.00549  -0.00188  -0.00736   2.95632
   D13        2.92509   0.00005  -0.00492  -0.00114  -0.00606   2.91903
   D14       -1.21105  -0.00001  -0.00446  -0.00152  -0.00598  -1.21703
   D15        0.83811   0.00001  -0.00525  -0.00182  -0.00706   0.83105
   D16        0.89433   0.00002  -0.00469  -0.00119  -0.00588   0.88845
   D17        3.04138  -0.00005  -0.00423  -0.00156  -0.00580   3.03558
   D18       -1.19265  -0.00003  -0.00501  -0.00187  -0.00688  -1.19953
   D19       -0.33253  -0.00008   0.01208   0.00619   0.01830  -0.31423
   D20        2.83550   0.00000   0.01265   0.00607   0.01870   2.85420
   D21       -2.50872  -0.00004   0.01162   0.00646   0.01811  -2.49061
   D22        0.65931   0.00004   0.01219   0.00634   0.01850   0.67781
   D23        1.78987  -0.00003   0.01269   0.00731   0.02002   1.80990
   D24       -1.32528   0.00006   0.01325   0.00719   0.02042  -1.30487
   D25       -2.92216   0.00004   0.00891   0.00741   0.01626  -2.90590
   D26        0.19073  -0.00005   0.00829   0.00753   0.01580   0.20653
   D27        3.05559   0.00000  -0.00571  -0.00350  -0.00934   3.04625
   D28       -0.06016   0.00008  -0.00516  -0.00362  -0.00896  -0.06912
   D29       -0.39491  -0.00007  -0.01300  -0.01510  -0.02800  -0.42291
   D30       -0.23941  -0.00018  -0.00839  -0.01111  -0.01976  -0.25918
   D31        1.86633   0.00011  -0.01377  -0.00950  -0.02349   1.84284
   D32       -1.02177   0.00000   0.00135   0.00054   0.00188  -1.01989
   D33        1.09861   0.00001   0.00119   0.00064   0.00182   1.10043
   D34        3.12528   0.00003   0.00109   0.00073   0.00182   3.12710
   D35       -3.11438  -0.00002   0.00128   0.00043   0.00171  -3.11267
   D36       -0.99400  -0.00001   0.00112   0.00053   0.00166  -0.99234
   D37        1.03267   0.00001   0.00102   0.00062   0.00165   1.03432
   D38        1.08226  -0.00002   0.00115   0.00022   0.00137   1.08363
   D39       -3.08054  -0.00001   0.00099   0.00032   0.00131  -3.07923
   D40       -1.05387   0.00001   0.00089   0.00041   0.00131  -1.05257
   D41        0.03156   0.00002   0.01681   0.01005   0.02687   0.05842
   D42        3.13946   0.00006   0.01456   0.01043   0.02500  -3.11873
   D43       -2.08588  -0.00004   0.01707   0.00988   0.02696  -2.05892
   D44        1.02203  -0.00001   0.01482   0.01026   0.02509   1.04712
   D45        2.16382  -0.00001   0.01695   0.00994   0.02689   2.19071
   D46       -1.01146   0.00002   0.01470   0.01032   0.02502  -0.98644
   D47        3.11108   0.00007  -0.00110   0.00015  -0.00094   3.11015
   D48        0.00776   0.00003  -0.00257   0.00177  -0.00079   0.00697
   D49       -0.00136   0.00004   0.00082  -0.00017   0.00066  -0.00070
   D50       -3.10468   0.00001  -0.00064   0.00144   0.00081  -3.10387
   D51       -3.10970  -0.00006   0.00103   0.00027   0.00130  -3.10840
   D52        0.01263  -0.00003   0.00155   0.00033   0.00189   0.01452
   D53        0.00592  -0.00003  -0.00074   0.00056  -0.00019   0.00573
   D54        3.12825   0.00000  -0.00021   0.00062   0.00041   3.12866
   D55       -0.00377  -0.00004  -0.00061  -0.00029  -0.00091  -0.00469
   D56       -2.96357  -0.00013  -0.00449  -0.00456  -0.00904  -2.97261
   D57        3.10321  -0.00001   0.00068  -0.00177  -0.00108   3.10212
   D58        0.14341  -0.00010  -0.00319  -0.00604  -0.00921   0.13420
   D59       -0.00858   0.00001   0.00039  -0.00077  -0.00038  -0.00895
   D60        3.10237   0.00002   0.00001   0.00013   0.00015   3.10252
   D61       -3.13084  -0.00002  -0.00015  -0.00083  -0.00098  -3.13183
   D62       -0.01990  -0.00002  -0.00052   0.00007  -0.00045  -0.02035
   D63        0.00754   0.00002   0.00013   0.00065   0.00078   0.00832
   D64        2.95154   0.00002   0.00379   0.00495   0.00878   2.96032
   D65       -3.10332   0.00001   0.00051  -0.00025   0.00025  -3.10307
   D66       -0.15932   0.00002   0.00417   0.00405   0.00825  -0.15107
   D67       -2.11310   0.00005  -0.01157  -0.00595  -0.01748  -2.13057
   D68        1.05569   0.00003  -0.01094  -0.00548  -0.01644   1.03925
   D69        2.70318   0.00013  -0.00869  -0.00481  -0.01350   2.68968
   D70       -0.55732   0.00007  -0.01408  -0.00661  -0.02068  -0.57800
   D71        1.25281   0.00000  -0.01600  -0.01099  -0.02695   1.22586
   D72       -1.86158  -0.00001  -0.01537  -0.01052  -0.02592  -1.88750
   D73       -0.21409   0.00008  -0.01311  -0.00985  -0.02297  -0.23707
   D74        2.80859   0.00003  -0.01851  -0.01165  -0.03015   2.77844
   D75       -1.06123   0.00001  -0.00067   0.00047  -0.00021  -1.06144
   D76        3.09198   0.00003  -0.00074   0.00062  -0.00012   3.09186
   D77        1.06981   0.00001  -0.00052   0.00054   0.00001   1.06982
   D78        1.04838  -0.00001  -0.00061   0.00043  -0.00018   1.04820
   D79       -1.08159   0.00002  -0.00068   0.00058  -0.00009  -1.08169
   D80       -3.10376  -0.00001  -0.00046   0.00049   0.00003  -3.10373
   D81        3.13588  -0.00001  -0.00089   0.00027  -0.00062   3.13525
   D82        1.00590   0.00001  -0.00096   0.00042  -0.00054   1.00536
   D83       -1.01627  -0.00001  -0.00074   0.00033  -0.00041  -1.01668
   D84        0.01292  -0.00001  -0.01029  -0.00557  -0.01586  -0.00294
   D85       -3.12794  -0.00001  -0.00935  -0.00503  -0.01438   3.14086
   D86        2.13947  -0.00001  -0.01035  -0.00571  -0.01607   2.12340
   D87       -1.00140  -0.00001  -0.00941  -0.00517  -0.01459  -1.01599
   D88       -2.11423  -0.00002  -0.01037  -0.00570  -0.01607  -2.13030
   D89        1.02809  -0.00002  -0.00943  -0.00516  -0.01459   1.01350
   D90        3.14102   0.00004   0.00032   0.00067   0.00099  -3.14118
   D91       -0.01239   0.00002   0.00016   0.00064   0.00079  -0.01160
   D92       -0.00121   0.00004  -0.00050   0.00020  -0.00030  -0.00151
   D93        3.12857   0.00002  -0.00066   0.00017  -0.00049   3.12807
   D94        3.14060  -0.00004  -0.00021  -0.00056  -0.00078   3.13983
   D95        0.01184  -0.00001  -0.00114  -0.00034  -0.00148   0.01035
   D96       -0.00043  -0.00005   0.00051  -0.00015   0.00036  -0.00008
   D97       -3.12920  -0.00001  -0.00042   0.00007  -0.00035  -3.12955
   D98        0.00245  -0.00002   0.00031  -0.00018   0.00014   0.00259
   D99        3.09369   0.00001   0.00015   0.00053   0.00068   3.09437
   D100      -3.12842   0.00000   0.00047  -0.00015   0.00032  -3.12810
   D101      -0.03718   0.00003   0.00030   0.00056   0.00086  -0.03632
   D102       0.00200   0.00004  -0.00034   0.00005  -0.00029   0.00171
   D103      -3.11931  -0.00002  -0.00068  -0.00046  -0.00114  -3.12045
   D104       3.13074   0.00000   0.00060  -0.00017   0.00043   3.13116
   D105       0.00943  -0.00006   0.00025  -0.00068  -0.00042   0.00900
   D106      -0.00271  -0.00001   0.00002   0.00008   0.00009  -0.00261
   D107      -3.09392  -0.00003   0.00014  -0.00062  -0.00048  -3.09440
   D108       3.11872   0.00005   0.00035   0.00058   0.00093   3.11965
   D109       0.02750   0.00003   0.00047  -0.00012   0.00036   0.02786
   D110       0.36824  -0.00003  -0.00011  -0.00080  -0.00092   0.36732
   D111      -2.89739  -0.00003  -0.00468  -0.00448  -0.00916  -2.90654
   D112       1.91847  -0.00002  -0.00291  -0.00258  -0.00544   1.91303
   D113      -2.93121   0.00001  -0.00213  -0.00126  -0.00340  -2.93460
   D114      -1.33605  -0.00008   0.00133  -0.00031   0.00100  -1.33505
   D115      -2.83292   0.00000  -0.00027   0.00002  -0.00026  -2.83318
   D116       0.18464   0.00000  -0.00484  -0.00365  -0.00850   0.17614
   D117      -1.28269   0.00000  -0.00307  -0.00176  -0.00478  -1.28747
   D118       0.15082   0.00003  -0.00229  -0.00043  -0.00273   0.14808
   D119       1.74597  -0.00006   0.00116   0.00051   0.00166   1.74763
   D120       0.23749   0.00008   0.00601   0.00870   0.01444   0.25193
   D121      -1.94081  -0.00020   0.01193   0.00835   0.02015  -1.92066
   D122      -0.01500   0.00019   0.00722   0.00916   0.01641   0.00141
   D123      -3.03433   0.00019   0.01177   0.01278   0.02458  -3.00975
   D124      -1.58678   0.00018   0.00973   0.01095   0.02071  -1.56607
   D125      -2.99999   0.00016   0.00918   0.00951   0.01873  -2.98127
   D126       1.69576   0.00023   0.00625   0.00873   0.01499   1.71075
   D127      -2.04197  -0.00007   0.00907   0.00629   0.01535  -2.02661
   D128       1.22189  -0.00007   0.01362   0.00991   0.02352   1.24541
   D129       2.66944  -0.00008   0.01158   0.00808   0.01965   2.68909
   D130       1.25623  -0.00010   0.01103   0.00664   0.01767   1.27390
   D131      -0.33120  -0.00003   0.00810   0.00586   0.01393  -0.31727
   D132       0.84161  -0.00008   0.00647   0.00302   0.00944   0.85105
   D133      -2.31974  -0.00006   0.00564   0.00451   0.01010  -2.30963
   D134       0.09033   0.00009  -0.00306   0.00107  -0.00202   0.08831
   D135      -3.08973   0.00000   0.00148  -0.00024   0.00122  -3.08851
   D136      -3.03236   0.00007  -0.00227  -0.00036  -0.00266  -3.03502
   D137       0.07076  -0.00001   0.00227  -0.00167   0.00058   0.07134
   D138      -1.15512   0.00001   0.00003  -0.00009  -0.00006  -1.15518
   D139       0.88839   0.00001   0.00007  -0.00014  -0.00007   0.88832
   D140       3.01848  -0.00002   0.00018  -0.00022  -0.00004   3.01844
   D141       1.96767   0.00003  -0.00077   0.00133   0.00057   1.96823
   D142      -2.27200   0.00003  -0.00073   0.00128   0.00055  -2.27145
   D143      -0.14191   0.00000  -0.00062   0.00120   0.00058  -0.14133
   D144      -3.13000   0.00001  -0.00436  -0.00263  -0.00698  -3.13699
   D145       1.40666   0.00009  -0.00231  -0.00239  -0.00470   1.40196
   D146      -1.51408  -0.00005  -0.00546  -0.00511  -0.01059  -1.52468
   D147      -0.13503  -0.00013  -0.00473  -0.00467  -0.00942  -0.14445
   D148      -1.59659   0.00005   0.00340   0.00087   0.00426  -1.59233
   D149       0.42317  -0.00003   0.00349   0.00094   0.00443   0.42760
   D150       2.50270  -0.00001   0.00297   0.00083   0.00379   2.50649
   D151       1.58344   0.00014  -0.00114   0.00218   0.00102   1.58446
   D152      -2.67999   0.00006  -0.00105   0.00225   0.00119  -2.67880
   D153      -0.60047   0.00008  -0.00157   0.00213   0.00055  -0.59991
   D154       0.71272  -0.00003  -0.00153  -0.00170  -0.00323   0.70949
   D155      -2.49126  -0.00004  -0.00041  -0.00068  -0.00109  -2.49235
   D156      -1.35859   0.00001  -0.00121  -0.00153  -0.00274  -1.36134
   D157       1.72061   0.00000  -0.00010  -0.00051  -0.00061   1.72000
   D158       2.87800  -0.00001  -0.00113  -0.00162  -0.00275   2.87525
   D159      -0.32598  -0.00002  -0.00001  -0.00060  -0.00062  -0.32660
   D160       0.93791  -0.00007   0.00551   0.00323   0.00875   0.94667
   D161      -2.13650  -0.00006   0.00430   0.00213   0.00645  -2.13005
   D162       0.02010  -0.00004   0.00075  -0.00027   0.00047   0.02057
   D163      -2.95886   0.00001  -0.00198   0.00007  -0.00191  -2.96077
   D164       3.09791  -0.00006   0.00185   0.00076   0.00262   3.10052
   D165       0.11895  -0.00001  -0.00088   0.00111   0.00023   0.11918
   D166      -2.64659   0.00009   0.00207   0.00272   0.00478  -2.64182
   D167       0.50254   0.00008   0.00139   0.00191   0.00333   0.50587
   D168      -1.17266  -0.00002  -0.00071   0.00151   0.00081  -1.17185
   D169       2.10538   0.00006   0.00412   0.00322   0.00735   2.11273
   D170      -2.96796   0.00007  -0.00409  -0.00322  -0.00730  -2.97526
   D171      -0.89477   0.00004  -0.00411  -0.00335  -0.00746  -0.90223
   D172       1.22606  -0.00003  -0.00376  -0.00323  -0.00698   1.21908
   D173       0.33516   0.00013  -0.00678  -0.00287  -0.00965   0.32551
   D174       2.40835   0.00010  -0.00680  -0.00300  -0.00980   2.39855
   D175      -1.75400   0.00003  -0.00645  -0.00287  -0.00932  -1.76333
   D176       1.06988   0.00000  -0.00191  -0.00066  -0.00257   1.06731
   D177       3.11353   0.00004  -0.00142  -0.00024  -0.00166   3.11187
   D178      -1.04748   0.00003  -0.00191  -0.00085  -0.00276  -1.05024
   D179      -0.93016  -0.00003  -0.00213  -0.00112  -0.00324  -0.93341
   D180       1.11349   0.00001  -0.00163  -0.00070  -0.00233   1.11116
   D181      -3.04752   0.00000  -0.00213  -0.00130  -0.00343  -3.05095
   D182      -3.04028  -0.00003  -0.00224  -0.00116  -0.00340  -3.04368
   D183      -0.99663   0.00002  -0.00174  -0.00074  -0.00248  -0.99911
   D184       1.12554   0.00000  -0.00224  -0.00134  -0.00358   1.12196
   D185      -3.07394  -0.00001  -0.00260  -0.00148  -0.00408  -3.07802
   D186      -0.98716  -0.00001  -0.00239  -0.00134  -0.00373  -0.99089
   D187       1.11372  -0.00001  -0.00244  -0.00145  -0.00390   1.10982
   D188      -1.06482   0.00001  -0.00203  -0.00108  -0.00311  -1.06793
   D189       1.02196   0.00001  -0.00182  -0.00093  -0.00275   1.01920
   D190       3.12284   0.00001  -0.00188  -0.00105  -0.00292   3.11991
   D191       1.02979   0.00001  -0.00211  -0.00105  -0.00317   1.02662
   D192       3.11656   0.00001  -0.00191  -0.00091  -0.00282   3.11375
   D193      -1.06574   0.00001  -0.00196  -0.00103  -0.00299  -1.06872
   D194      -2.56685   0.00006   0.01150   0.00779   0.01929  -2.54756
   D195       0.60739  -0.00002   0.01037   0.00691   0.01728   0.62466
   D196       1.56673   0.00002   0.01191   0.00774   0.01966   1.58639
   D197      -1.54221  -0.00006   0.01078   0.00686   0.01764  -1.52457
   D198      -0.41125   0.00004   0.01097   0.00724   0.01821  -0.39304
   D199       2.76299  -0.00004   0.00984   0.00635   0.01619   2.77918
   D200      -3.13225  -0.00010  -0.00050  -0.00069  -0.00119  -3.13344
   D201      -0.02416  -0.00002   0.00064   0.00021   0.00086  -0.02330
   D202      -3.07534  -0.00006  -0.00113  -0.00205  -0.00317  -3.07851
   D203      -1.33362  -0.00014  -0.00374  -0.00254  -0.00628  -1.33990
   D204       1.58645   0.00000  -0.00061   0.00014  -0.00046   1.58600
   D205       0.19331   0.00007  -0.00177  -0.00030  -0.00209   0.19122
   D206      -0.01721   0.00001   0.00012   0.00031   0.00042  -0.01678
   D207       2.99372   0.00003   0.00099   0.00162   0.00261   2.99633
   D208      -3.12551  -0.00007  -0.00104  -0.00061  -0.00165  -3.12716
   D209      -0.11459  -0.00005  -0.00016   0.00070   0.00053  -0.11405
         Item               Value     Threshold  Converged?
 Maximum Force            0.001154     0.000450     NO 
 RMS     Force            0.000101     0.000300     YES
 Maximum Displacement     0.232862     0.001800     NO 
 RMS     Displacement     0.047965     0.001200     NO 
 Predicted change in Energy=-2.047261D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.888003    0.981396    1.099629
      2          6           0       -6.186551   -0.024651   -0.031657
      3          6           0       -5.146620   -1.157492   -0.130848
      4          6           0       -3.786392   -0.713355   -0.655180
      5          8           0       -3.583409    0.356777   -1.282113
      6          8           0       -2.795611   -1.610587   -0.408652
      7          6           0       -2.920277    4.498913   -1.823174
      8          6           0       -1.608920    4.607833   -2.630401
      9          6           0       -0.621430    3.530795   -2.269136
     10          6           0       -0.708656    2.451280   -1.404219
     11          7           0        0.657578    3.430496   -2.845778
     12          6           0        1.289928    2.320987   -2.335488
     13          7           0        0.484660    1.714959   -1.455011
     14          6           0        4.102345    3.814723    2.490819
     15          6           0        4.529979    2.354732    2.748159
     16          6           0        3.702368    1.356169    1.983321
     17          6           0        2.639448    1.498899    1.104386
     18          7           0        3.916536   -0.030652    2.065332
     19          6           0        3.006268   -0.670896    1.259375
     20          7           0        2.224343    0.237411    0.666309
     21          1           0       -4.921769    1.475171    0.935980
     22          1           0       -5.863284    0.480884    2.078859
     23          1           0       -6.659290    1.760707    1.144409
     24          1           0       -7.177077   -0.473105    0.129761
     25          1           0       -6.223813    0.507354   -0.990463
     26          1           0       -4.997293   -1.649845    0.839328
     27          1           0       -5.503859   -1.940426   -0.817506
     28          1           0       -3.401670    3.526051   -1.977554
     29          1           0       -3.621925    5.280512   -2.135560
     30          1           0       -2.733632    4.621394   -0.749138
     31          1           0       -1.841403    4.544716   -3.704520
     32          1           0       -1.158374    5.598708   -2.466495
     33          1           0       -1.533612    2.136933   -0.786865
     34          1           0        1.041054    4.063003   -3.536662
     35          1           0        2.269913    1.977926   -2.624015
     36          1           0        4.209243    4.079276    1.431678
     37          1           0        3.058715    3.980411    2.784279
     38          1           0        4.728411    4.499706    3.073016
     39          1           0        4.457862    2.142600    3.825663
     40          1           0        5.590657    2.236678    2.478982
     41          1           0        2.148528    2.396882    0.771425
     42          1           0        4.620171   -0.483295    2.635055
     43          1           0        2.919864   -1.737951    1.136636
     44          8           0       -0.730738   -0.894696   -1.585586
     45          1           0       -1.108947   -0.229179   -2.198748
     46          1           0       -1.858492   -1.316738   -0.873608
     47          6           0        3.102443   -1.739901   -2.289828
     48          8           0        2.392363   -0.705761   -2.117668
     49          7           0        2.552611   -2.993564   -2.334575
     50          6           0        1.108660   -3.215982   -2.296058
     51          6           0        0.537824   -3.412579   -0.886771
     52          8           0        0.946064   -2.703597    0.095424
     53          7           0       -0.459290   -4.320097   -0.779917
     54          1           0        0.598313   -2.315126   -2.664423
     55          1           0        0.857944   -4.062197   -2.945820
     56          1           0        3.166550   -3.793780   -2.427735
     57          1           0       -0.746551   -4.815013   -1.616955
     58          6           0       -1.284691   -4.496647    0.429623
     59          1           0       -1.892180   -5.398091    0.310430
     60          1           0       -0.640144   -4.622140    1.305957
     61          1           0       -1.943212   -3.631553    0.565718
     62          6           0        4.605396   -1.644523   -2.481245
     63          1           0        4.813059   -1.134548   -3.429381
     64          1           0        5.033787   -1.033248   -1.680483
     65          1           0        5.102377   -2.620211   -2.495812
     66          6           0       -1.744651   -0.184451    4.658414
     67          1           0       -1.818512   -1.271800    4.819471
     68          1           0       -2.583364    0.249869    5.218636
     69          6           0       -1.950256    0.163899    3.165027
     70          1           0       -2.952404   -0.154235    2.839544
     71          1           0       -1.905091    1.248409    3.020423
     72          8           0       -0.618194    0.210503    1.141801
     73          6           0       -0.960604   -0.446342    2.177763
     74          7           0       -0.492020   -1.699162    2.409842
     75          1           0       -0.784017   -2.210862    3.230976
     76          1           0        0.070833   -2.169787    1.692274
     77          6           0       -0.417331    0.348430    5.239028
     78          1           0       -0.363311    1.440670    5.141213
     79          1           0       -0.329224    0.102115    6.304243
     80          1           0        0.451223   -0.078911    4.720473
     81         29           0        0.687847   -0.142490   -0.547275
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0955512      0.0757934      0.0706986
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5088.1302557518 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33513 LenP2D=  121206.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.46D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999976    0.005564    0.001163   -0.003913 Ang=   0.79 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48837832     A.U. after   18 cycles
            NFock= 18  Conv=0.30D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33513 LenP2D=  121206.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000058672    0.000008666   -0.000056273
      3        6           0.000061273    0.000026099   -0.000096937
      4        6          -0.000016784   -0.000212081    0.000362976
      5        8           0.000211668    0.000150321    0.000019947
      6        8          -0.000051685    0.000122899   -0.000141045
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000067472   -0.000076795   -0.000087390
      9        6           0.000452609    0.000358373    0.000305440
     10        6          -0.000087696   -0.000357480    0.000158263
     11        7          -0.000153537   -0.000065670   -0.000172378
     12        6           0.000160694   -0.000156066    0.000038372
     13        7          -0.000192504   -0.000133895   -0.000563556
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000116272    0.000092061    0.000086243
     16        6           0.000260017   -0.000321581   -0.000128213
     17        6          -0.000323617    0.000067100    0.000074169
     18        7          -0.000100180    0.000032340   -0.000216177
     19        6          -0.000226412   -0.000135372    0.000539209
     20        7           0.000419900    0.000208049   -0.000563839
     21        1          -0.000011852    0.000019918   -0.000060822
     22        1           0.000021812    0.000004942   -0.000000375
     23        1          -0.000020588   -0.000001328    0.000035886
     24        1          -0.000018627   -0.000024623   -0.000020600
     25        1           0.000015447   -0.000019656    0.000020420
     26        1          -0.000024351    0.000014112   -0.000010101
     27        1           0.000009395    0.000045701    0.000009409
     28        1          -0.000006948    0.000007747    0.000037832
     29        1          -0.000016645   -0.000007404   -0.000005047
     30        1           0.000010200    0.000029712    0.000014529
     31        1          -0.000054324    0.000005648   -0.000004330
     32        1          -0.000038720   -0.000007338    0.000054301
     33        1           0.000085260    0.000089393   -0.000063094
     34        1           0.000030729   -0.000005075   -0.000000827
     35        1          -0.000000824   -0.000001091   -0.000031602
     36        1           0.000027765   -0.000001250   -0.000010054
     37        1           0.000015119   -0.000008631    0.000006246
     38        1           0.000022770   -0.000002017   -0.000013673
     39        1           0.000040214    0.000015036    0.000002049
     40        1           0.000017167    0.000022575   -0.000005417
     41        1           0.000008218    0.000021248   -0.000003996
     42        1           0.000025192    0.000013205    0.000027838
     43        1           0.000018974   -0.000017803   -0.000111422
     44        8           0.000824313   -0.000686511    0.000939739
     45        1          -0.000607922    0.000431529   -0.000833833
     46        1          -0.000147563   -0.000046126   -0.000334457
     47        6           0.000134258   -0.000461857    0.000066208
     48        8          -0.000262369    0.000099559   -0.000059763
     49        7          -0.000111321    0.000227137    0.000392993
     50        6           0.000226423    0.000000480   -0.000282601
     51        6          -0.000251336   -0.000013844    0.000645947
     52        8           0.000533459   -0.000156980   -0.000496059
     53        7          -0.000096651    0.000273388   -0.000055224
     54        1          -0.000021729    0.000027476    0.000039130
     55        1          -0.000047339    0.000047322    0.000038756
     56        1           0.000005328   -0.000056564   -0.000204355
     57        1           0.000110878   -0.000184748   -0.000029474
     58        6           0.000174370   -0.000010165   -0.000045160
     59        1          -0.000111576    0.000093560    0.000038340
     60        1           0.000003384   -0.000070882   -0.000011459
     61        1          -0.000041183   -0.000060744    0.000011853
     62        6          -0.000071123    0.000053204   -0.000168679
     63        1          -0.000008919   -0.000024172    0.000019503
     64        1           0.000020681    0.000023846    0.000018424
     65        1           0.000001585   -0.000007552    0.000020295
     66        6           0.000120234   -0.000010211   -0.000049378
     67        1          -0.000026339    0.000004405    0.000021712
     68        1          -0.000017229    0.000013398    0.000015032
     69        6          -0.000015954    0.000156905    0.000122817
     70        1          -0.000053058   -0.000035462   -0.000037405
     71        1          -0.000035466   -0.000062175   -0.000018430
     72        8           0.000050291    0.001053092    0.000559649
     73        6           0.000501969   -0.000851312   -0.000115504
     74        7          -0.000238246    0.000466458   -0.000029052
     75        1           0.000000211   -0.000049964    0.000014255
     76        1           0.000116417   -0.000234127    0.000050699
     77        6          -0.000038409   -0.000053655   -0.000030891
     78        1           0.000001986    0.000028296    0.000027675
     79        1          -0.000011084   -0.000001828   -0.000001234
     80        1          -0.000002202   -0.000001237   -0.000002547
     81       29          -0.000865593    0.000314559    0.000350776
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001053092 RMS     0.000221945

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001075757 RMS     0.000111847
 Search for a local minimum.
 Step number  23 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   20   21   22   23
 DE= -3.21D-05 DEPred=-2.05D-05 R= 1.57D+00
 TightC=F SS=  1.41D+00  RLast= 1.80D-01 DXNew= 1.0114D+00 5.3950D-01
 Trust test= 1.57D+00 RLast= 1.80D-01 DXMaxT set to 6.01D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0 -1  0
 ITU= -1  1  0
     Eigenvalues ---    0.00048   0.00223   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00234   0.00259   0.00317   0.00438   0.00515
     Eigenvalues ---    0.00549   0.00562   0.00682   0.00727   0.00873
     Eigenvalues ---    0.00913   0.01016   0.01139   0.01187   0.01265
     Eigenvalues ---    0.01294   0.01355   0.01447   0.01463   0.01494
     Eigenvalues ---    0.01611   0.01632   0.01824   0.01836   0.01844
     Eigenvalues ---    0.01903   0.01978   0.02018   0.02100   0.02129
     Eigenvalues ---    0.02212   0.02278   0.02286   0.02343   0.02509
     Eigenvalues ---    0.02562   0.02707   0.02790   0.03077   0.03117
     Eigenvalues ---    0.03216   0.03312   0.03391   0.03501   0.03687
     Eigenvalues ---    0.03951   0.04018   0.04138   0.04315   0.04703
     Eigenvalues ---    0.04720   0.04750   0.04827   0.05085   0.05153
     Eigenvalues ---    0.05180   0.05371   0.05382   0.05392   0.05406
     Eigenvalues ---    0.05427   0.05461   0.05473   0.05477   0.05528
     Eigenvalues ---    0.05529   0.05810   0.06359   0.06715   0.06913
     Eigenvalues ---    0.07318   0.07483   0.07552   0.07724   0.08141
     Eigenvalues ---    0.08363   0.08478   0.08685   0.09347   0.09428
     Eigenvalues ---    0.09614   0.09768   0.09986   0.10041   0.10130
     Eigenvalues ---    0.10463   0.10728   0.10904   0.11561   0.12183
     Eigenvalues ---    0.12295   0.12332   0.12859   0.12919   0.13147
     Eigenvalues ---    0.13323   0.13560   0.13914   0.14784   0.15501
     Eigenvalues ---    0.15886   0.15910   0.15978   0.15990   0.15991
     Eigenvalues ---    0.15996   0.15997   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16003   0.16004   0.16005
     Eigenvalues ---    0.16007   0.16016   0.16031   0.16036   0.16055
     Eigenvalues ---    0.16088   0.16248   0.16683   0.16982   0.18402
     Eigenvalues ---    0.20199   0.21401   0.21925   0.21938   0.21959
     Eigenvalues ---    0.22038   0.22230   0.22374   0.22485   0.22788
     Eigenvalues ---    0.22901   0.23187   0.23517   0.24002   0.24332
     Eigenvalues ---    0.24642   0.24846   0.24918   0.25027   0.25083
     Eigenvalues ---    0.25367   0.27803   0.27980   0.28147   0.28162
     Eigenvalues ---    0.28193   0.28243   0.28307   0.29556   0.29986
     Eigenvalues ---    0.30460   0.30842   0.31658   0.31750   0.32738
     Eigenvalues ---    0.33514   0.33591   0.33619   0.33624   0.33633
     Eigenvalues ---    0.33635   0.33641   0.33697   0.33756   0.33805
     Eigenvalues ---    0.33900   0.33906   0.33929   0.33949   0.33966
     Eigenvalues ---    0.33973   0.34010   0.34020   0.34029   0.34048
     Eigenvalues ---    0.34066   0.34105   0.34108   0.34152   0.34170
     Eigenvalues ---    0.34178   0.34196   0.34204   0.34276   0.34278
     Eigenvalues ---    0.34340   0.34413   0.35076   0.36230   0.36275
     Eigenvalues ---    0.36317   0.36393   0.36657   0.39484   0.39672
     Eigenvalues ---    0.42491   0.42634   0.44054   0.45295   0.45431
     Eigenvalues ---    0.45606   0.45618   0.45763   0.45897   0.46282
     Eigenvalues ---    0.49177   0.49364   0.49434   0.50150   0.52784
     Eigenvalues ---    0.53297   0.55051   0.55126   0.55575   0.56501
     Eigenvalues ---    0.72391   0.74673   0.75710   0.806801000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-1.19192052D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.52952   -1.83729   -0.10509   -0.11976    0.53261
 Iteration  1 RMS(Cart)=  0.03358811 RMS(Int)=  0.00017794
 Iteration  2 RMS(Cart)=  0.00059815 RMS(Int)=  0.00003681
 New curvilinear step failed, DQL= 6.17D-07 SP=-5.46D-02.
 ITry= 1 IFail=1 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 6.01D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03243475 RMS(Int)=  0.00016728
 Iteration  2 RMS(Cart)=  0.00055435 RMS(Int)=  0.00003721
 New curvilinear step failed, DQL= 5.44D-07 SP=-4.97D-02.
 ITry= 2 IFail=1 DXMaxC= 1.34D-01 DCOld= 1.00D+10 DXMaxT= 6.01D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03131086 RMS(Int)=  0.00015713
 Iteration  2 RMS(Cart)=  0.00049171 RMS(Int)=  0.00003764
 New curvilinear step failed, DQL= 4.68D-07 SP=-4.00D-02.
 ITry= 3 IFail=1 DXMaxC= 1.28D-01 DCOld= 1.00D+10 DXMaxT= 6.01D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03023149 RMS(Int)=  0.00014760
 Iteration  2 RMS(Cart)=  0.00047290 RMS(Int)=  0.00003809
 New curvilinear step failed, DQL= 4.23D-07 SP=-3.96D-02.
 ITry= 4 IFail=1 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 6.01D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02918944 RMS(Int)=  0.00013857
 Iteration  2 RMS(Cart)=  0.00043525 RMS(Int)=  0.00003856
 New curvilinear step failed, DQL= 3.74D-07 SP=-3.46D-02.
 ITry= 5 IFail=1 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 6.01D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02819307 RMS(Int)=  0.00013009
 Iteration  2 RMS(Cart)=  0.00039965 RMS(Int)=  0.00003905
 New curvilinear step failed, DQL= 3.32D-07 SP=-2.97D-02.
 ITry= 6 IFail=1 DXMaxC= 1.20D-01 DCOld= 1.00D+10 DXMaxT= 6.01D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02724740 RMS(Int)=  0.00012216
 Iteration  2 RMS(Cart)=  0.00036612 RMS(Int)=  0.00003955
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00003955
 ITry= 7 IFail=0 DXMaxC= 1.20D-01 DCOld= 1.00D+10 DXMaxT= 6.01D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00009   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00000   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00001   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00004   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00007   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00005   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00005   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248  -0.00004   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564  -0.00002   0.00000   0.00000   0.00000   4.71564
    R1        2.91598   0.00000  -0.00003  -0.00009  -0.00003   2.91595
    R2        2.07371   0.00001  -0.00002  -0.00003  -0.00006   2.07365
    R3        2.07871   0.00000  -0.00001   0.00001  -0.00002   2.07870
    R4        2.07372  -0.00001   0.00000   0.00002   0.00002   2.07375
    R5        2.91203  -0.00004  -0.00020   0.00015  -0.00016   2.91187
    R6        2.07725  -0.00003  -0.00006   0.00002  -0.00005   2.07720
    R7        2.07330  -0.00001   0.00004   0.00000   0.00004   2.07334
    R8        2.87983  -0.00003   0.00015   0.00017   0.00019   2.88003
    R9        2.07522   0.00000   0.00022  -0.00008   0.00019   2.07541
   R10        2.08051   0.00003  -0.00003  -0.00001  -0.00004   2.08047
   R11        2.37492  -0.00012   0.00037   0.00031   0.00053   2.37545
   R12        2.56853  -0.00003  -0.00091  -0.00088  -0.00128   2.56725
   R13        5.10804   0.00021   0.05424   0.02892   0.06587   5.17391
   R14        2.05340  -0.00001   0.00383   0.00363   0.00521   2.05861
   R15        2.91725  -0.00005  -0.00005   0.00035   0.00008   2.91733
   R16        2.07184  -0.00001  -0.00002  -0.00003  -0.00003   2.07181
   R17        2.07078   0.00000   0.00001   0.00002   0.00000   2.07078
   R18        2.07301   0.00001   0.00003  -0.00004   0.00003   2.07304
   R19        2.84444  -0.00003  -0.00001   0.00026   0.00011   2.84454
   R20        2.08021  -0.00001   0.00005  -0.00001   0.00005   2.08026
   R21        2.08015   0.00004   0.00006  -0.00002   0.00006   2.08021
   R22        2.61919  -0.00018  -0.00013   0.00007  -0.00008   2.61911
   R23        2.65803   0.00013  -0.00003   0.00004  -0.00002   2.65801
   R24        2.65152   0.00023   0.00084   0.00002   0.00087   2.65239
   R25        2.03573   0.00006   0.00042   0.00002   0.00042   2.03615
   R26        2.59882  -0.00005  -0.00008   0.00006  -0.00006   2.59876
   R27        1.91268  -0.00001   0.00000   0.00001   0.00001   1.91269
   R28        2.52896   0.00000   0.00005  -0.00004   0.00004   2.52900
   R29        2.03645   0.00001   0.00000   0.00000   0.00000   2.03645
   R30        3.92562   0.00050  -0.00080  -0.00056  -0.00101   3.92462
   R31        2.91574  -0.00002  -0.00020   0.00005  -0.00019   2.91554
   R32        2.07285   0.00001   0.00002  -0.00002   0.00002   2.07287
   R33        2.07245   0.00002   0.00003   0.00000   0.00000   2.07245
   R34        2.07019  -0.00002  -0.00002  -0.00001   0.00000   2.07019
   R35        2.84531  -0.00001  -0.00006   0.00014  -0.00003   2.84528
   R36        2.07974   0.00001   0.00008  -0.00001   0.00007   2.07982
   R37        2.07993  -0.00001  -0.00003  -0.00002  -0.00004   2.07989
   R38        2.62032  -0.00015  -0.00016   0.00023  -0.00009   2.62023
   R39        2.65630   0.00000  -0.00027  -0.00011  -0.00031   2.65599
   R40        2.64263   0.00016   0.00014  -0.00003   0.00010   2.64273
   R41        2.03375  -0.00001  -0.00006  -0.00004  -0.00008   2.03367
   R42        2.59662  -0.00015  -0.00010   0.00005  -0.00007   2.59655
   R43        1.91280   0.00000   0.00000   0.00001   0.00000   1.91280
   R44        2.52698   0.00012   0.00013  -0.00001   0.00013   2.52711
   R45        2.03629   0.00001  -0.00006  -0.00002  -0.00007   2.03623
   R46        3.76901  -0.00021  -0.00123   0.00171  -0.00057   3.76845
   R47        1.85340  -0.00006  -0.00027  -0.00012  -0.00038   1.85302
   R48        2.64350  -0.00030  -0.00881  -0.00959  -0.01273   2.63077
   R49        3.61342   0.00020   0.00084   0.00122   0.00130   3.61472
   R50        2.39280  -0.00023  -0.00049  -0.00013  -0.00053   2.39227
   R51        2.58830   0.00026   0.00073   0.00009   0.00075   2.58904
   R52        2.86878   0.00007   0.00007  -0.00009   0.00003   2.86881
   R53        4.50722   0.00006   0.01047   0.00394   0.01208   4.51929
   R54        2.76181   0.00021   0.00007  -0.00015  -0.00001   2.76180
   R55        1.91408  -0.00001  -0.00004  -0.00003  -0.00006   1.91403
   R56        2.89726   0.00011   0.00030   0.00006   0.00030   2.89756
   R57        2.07671  -0.00004  -0.00067  -0.00026  -0.00078   2.07594
   R58        2.07106  -0.00001  -0.00003  -0.00002  -0.00004   2.07103
   R59        2.41562  -0.00045   0.00016   0.00027   0.00027   2.41589
   R60        2.55584   0.00005  -0.00069  -0.00027  -0.00080   2.55504
   R61        5.01366  -0.00016  -0.03747  -0.01847  -0.04485   4.96881
   R62        1.91609  -0.00001   0.00003   0.00007   0.00006   1.91614
   R63        2.78723   0.00000   0.00021   0.00013   0.00026   2.78749
   R64        2.06651   0.00000  -0.00005   0.00004  -0.00004   2.06647
   R65        2.06936  -0.00003  -0.00002  -0.00010  -0.00006   2.06930
   R66        2.07057   0.00003   0.00005   0.00000   0.00005   2.07063
   R67        2.07195   0.00000  -0.00002  -0.00001  -0.00003   2.07193
   R68        2.06871  -0.00001   0.00003   0.00000   0.00003   2.06874
   R69        2.06937  -0.00001   0.00001   0.00001   0.00001   2.06939
   R70        2.08189   0.00000  -0.00007  -0.00007  -0.00010   2.08179
   R71        2.07519  -0.00001  -0.00004  -0.00001  -0.00005   2.07514
   R72        2.92378  -0.00003   0.00050   0.00042   0.00067   2.92445
   R73        2.91708   0.00005  -0.00010  -0.00005  -0.00012   2.91696
   R74        2.07994  -0.00004  -0.00003  -0.00005  -0.00005   2.07989
   R75        2.06933   0.00007  -0.00003  -0.00006  -0.00006   2.06927
   R76        2.88237  -0.00003  -0.00035   0.00012  -0.00030   2.88207
   R77        2.40664  -0.00031  -0.00032  -0.00024  -0.00042   2.40623
   R78        4.08955   0.00059   0.00236   0.00049   0.00255   4.09211
   R79        2.56543   0.00021   0.00081   0.00012   0.00086   2.56629
   R80        1.90980  -0.00002  -0.00003  -0.00004  -0.00004   1.90976
   R81        1.93934  -0.00019  -0.00029  -0.00014  -0.00035   1.93899
   R82        2.07481  -0.00003  -0.00001  -0.00006  -0.00004   2.07477
   R83        2.07278   0.00000  -0.00003   0.00002  -0.00002   2.07276
   R84        2.07518   0.00000   0.00003  -0.00004   0.00001   2.07519
    A1        1.93306  -0.00010  -0.00024   0.00006  -0.00021   1.93285
    A2        1.93943  -0.00001  -0.00009  -0.00007  -0.00012   1.93930
    A3        1.93579   0.00008   0.00020  -0.00010   0.00013   1.93592
    A4        1.89411   0.00005   0.00006   0.00005   0.00011   1.89421
    A5        1.88116   0.00001   0.00008   0.00001   0.00009   1.88124
    A6        1.87821  -0.00003   0.00001   0.00005   0.00002   1.87824
    A7        1.97787  -0.00031  -0.00061  -0.00011  -0.00072   1.97715
    A8        1.90993   0.00012   0.00015   0.00010   0.00022   1.91015
    A9        1.90829   0.00005  -0.00009   0.00002  -0.00007   1.90822
   A10        1.89404   0.00010   0.00017   0.00012   0.00023   1.89427
   A11        1.89984   0.00011   0.00039  -0.00023   0.00032   1.90016
   A12        1.87083  -0.00005   0.00002   0.00011   0.00006   1.87089
   A13        1.99352  -0.00026   0.00046  -0.00067   0.00012   1.99365
   A14        1.94389   0.00007  -0.00050  -0.00016  -0.00057   1.94332
   A15        1.92193   0.00010   0.00119  -0.00017   0.00116   1.92309
   A16        1.88942   0.00004  -0.00072  -0.00009  -0.00073   1.88869
   A17        1.85697   0.00012   0.00009   0.00072   0.00041   1.85738
   A18        1.85073  -0.00005  -0.00060   0.00050  -0.00041   1.85032
   A19        2.16997  -0.00004   0.00008  -0.00118  -0.00049   2.16948
   A20        1.97778   0.00013  -0.00022   0.00072   0.00001   1.97779
   A21        2.13511  -0.00009   0.00013   0.00044   0.00046   2.13557
   A22        1.70362   0.00001  -0.00741  -0.00352  -0.00854   1.69508
   A23        1.95253  -0.00002   0.00237   0.00179   0.00311   1.95565
   A24        1.94117   0.00002   0.00034   0.00009   0.00038   1.94155
   A25        1.92253  -0.00003  -0.00013  -0.00003  -0.00013   1.92240
   A26        1.93858   0.00002  -0.00014  -0.00006  -0.00017   1.93841
   A27        1.88770   0.00001   0.00014  -0.00005   0.00013   1.88783
   A28        1.88772  -0.00004  -0.00057  -0.00008  -0.00061   1.88710
   A29        1.88432   0.00001   0.00035   0.00013   0.00041   1.88473
   A30        1.96200   0.00010   0.00024   0.00033   0.00040   1.96241
   A31        1.90369   0.00003   0.00035  -0.00043   0.00017   1.90386
   A32        1.91064  -0.00004  -0.00018   0.00023  -0.00010   1.91054
   A33        1.90892  -0.00005  -0.00009  -0.00015  -0.00016   1.90876
   A34        1.91755  -0.00006  -0.00024   0.00013  -0.00020   1.91735
   A35        1.85808   0.00002  -0.00008  -0.00015  -0.00014   1.85794
   A36        2.29935   0.00040   0.00004  -0.00028  -0.00003   2.29932
   A37        2.15218  -0.00041  -0.00039   0.00028  -0.00031   2.15187
   A38        1.83125   0.00002   0.00035  -0.00004   0.00033   1.83158
   A39        1.90987   0.00002  -0.00045  -0.00001  -0.00047   1.90941
   A40        2.25633   0.00001  -0.00049  -0.00013  -0.00054   2.25579
   A41        2.11636  -0.00003   0.00091   0.00015   0.00097   2.11733
   A42        1.90025   0.00000   0.00004   0.00006   0.00007   1.90031
   A43        2.18927  -0.00002   0.00013   0.00000   0.00013   2.18940
   A44        2.19351   0.00003  -0.00017  -0.00003  -0.00018   2.19332
   A45        1.91006   0.00003  -0.00006  -0.00005  -0.00007   1.90998
   A46        2.18417  -0.00003  -0.00012  -0.00008  -0.00016   2.18402
   A47        2.18853   0.00000   0.00023   0.00007   0.00025   2.18878
   A48        1.87331  -0.00006   0.00011   0.00007   0.00014   1.87345
   A49        2.13719  -0.00023  -0.00297  -0.00116  -0.00340   2.13379
   A50        2.25692   0.00030   0.00403   0.00209   0.00483   2.26175
   A51        1.94148   0.00000   0.00023  -0.00017   0.00016   1.94164
   A52        1.94129   0.00000  -0.00019  -0.00005  -0.00019   1.94110
   A53        1.92264   0.00003   0.00015   0.00004   0.00015   1.92279
   A54        1.89091  -0.00001  -0.00017   0.00013  -0.00010   1.89081
   A55        1.88247   0.00000   0.00028   0.00012   0.00030   1.88278
   A56        1.88301  -0.00001  -0.00031  -0.00007  -0.00033   1.88268
   A57        1.97195  -0.00003   0.00014   0.00035   0.00022   1.97217
   A58        1.90447   0.00001  -0.00023  -0.00016  -0.00029   1.90418
   A59        1.90476   0.00003   0.00031  -0.00011   0.00029   1.90506
   A60        1.91079  -0.00001  -0.00036   0.00010  -0.00031   1.91049
   A61        1.91170  -0.00001   0.00011  -0.00012   0.00008   1.91177
   A62        1.85658   0.00001   0.00003  -0.00009  -0.00001   1.85658
   A63        2.31186   0.00025   0.00050   0.00015   0.00051   2.31237
   A64        2.14234  -0.00023  -0.00058  -0.00016  -0.00061   2.14173
   A65        1.82899  -0.00002   0.00008   0.00001   0.00009   1.82908
   A66        1.91056   0.00010   0.00000  -0.00001   0.00000   1.91055
   A67        2.25449  -0.00003  -0.00027  -0.00017  -0.00034   2.25415
   A68        2.11807  -0.00007   0.00027   0.00019   0.00035   2.11842
   A69        1.90133   0.00002   0.00007  -0.00006   0.00004   1.90137
   A70        2.18946   0.00000   0.00032  -0.00004   0.00031   2.18976
   A71        2.19233  -0.00002  -0.00040   0.00010  -0.00035   2.19198
   A72        1.90817   0.00010  -0.00002   0.00013   0.00002   1.90819
   A73        2.19117   0.00004   0.00002  -0.00035  -0.00011   2.19105
   A74        2.18367  -0.00014   0.00004   0.00024   0.00014   2.18381
   A75        1.87573  -0.00020  -0.00013  -0.00007  -0.00015   1.87558
   A76        2.20324  -0.00009   0.00101   0.00180   0.00168   2.20492
   A77        2.20303   0.00029  -0.00082  -0.00176  -0.00148   2.20155
   A78        1.78445  -0.00002   0.00703   0.00565   0.00954   1.79399
   A79        1.93760   0.00024  -0.00279  -0.00126  -0.00338   1.93422
   A80        2.02685   0.00027  -0.00055   0.00140   0.00006   2.02691
   A81        1.86304  -0.00016  -0.01829  -0.01036  -0.02255   1.84049
   A82        2.12571   0.00007  -0.00022  -0.00052  -0.00042   2.12529
   A83        2.11885   0.00005   0.00054   0.00018   0.00061   2.11946
   A84        2.03848  -0.00011  -0.00031   0.00031  -0.00019   2.03829
   A85        2.32288  -0.00009  -0.00592  -0.00322  -0.00716   2.31572
   A86        2.13537   0.00009  -0.00072  -0.00043  -0.00089   2.13448
   A87        2.07465  -0.00006   0.00026   0.00032   0.00043   2.07508
   A88        2.07264  -0.00004   0.00026   0.00015   0.00037   2.07301
   A89        1.99500   0.00006  -0.00020  -0.00017  -0.00027   1.99473
   A90        1.90206  -0.00001  -0.00054  -0.00041  -0.00070   1.90135
   A91        1.90488  -0.00004  -0.00001   0.00002   0.00000   1.90487
   A92        1.81350  -0.00007   0.00048   0.00094   0.00085   1.81435
   A93        1.93990   0.00002   0.00027  -0.00020   0.00020   1.94011
   A94        1.90496   0.00004   0.00000  -0.00017  -0.00007   1.90489
   A95        2.11327  -0.00011  -0.00058  -0.00032  -0.00071   2.11256
   A96        2.01879  -0.00001   0.00014  -0.00007   0.00011   2.01890
   A97        2.14945   0.00012   0.00053   0.00038   0.00068   2.15014
   A98        1.89461   0.00034   0.00673   0.00305   0.00794   1.90256
   A99        2.06141   0.00002  -0.00045  -0.00028  -0.00055   2.06086
   A100       2.16238  -0.00008   0.00034   0.00069   0.00063   2.16301
   A101       2.04880   0.00004  -0.00017  -0.00047  -0.00034   2.04846
   A102       1.89670   0.00001  -0.00002  -0.00012  -0.00007   1.89663
   A103       1.91834  -0.00004  -0.00043  -0.00026  -0.00053   1.91781
   A104       1.92163  -0.00004   0.00009   0.00008   0.00012   1.92175
   A105       1.89625  -0.00002  -0.00033  -0.00019  -0.00041   1.89583
   A106       1.90763   0.00010   0.00105   0.00054   0.00127   1.90890
   A107       1.92285  -0.00002  -0.00035  -0.00005  -0.00036   1.92249
   A108       1.90262   0.00003   0.00011   0.00011   0.00016   1.90278
   A109       1.90739  -0.00005  -0.00038  -0.00027  -0.00049   1.90690
   A110       1.97687   0.00001   0.00013   0.00016   0.00019   1.97707
   A111       1.87414   0.00001   0.00010  -0.00007   0.00007   1.87421
   A112       1.89332   0.00001   0.00013   0.00002   0.00014   1.89346
   A113       1.90673   0.00000  -0.00008   0.00003  -0.00007   1.90666
   A114       1.83856  -0.00001   0.00055   0.00014   0.00060   1.83916
   A115       1.93308   0.00004  -0.00006  -0.00005  -0.00008   1.93300
   A116       1.92130   0.00001   0.00009  -0.00027  -0.00002   1.92128
   A117       1.87745   0.00005   0.00048  -0.00013   0.00042   1.87787
   A118       1.90530   0.00001   0.00050  -0.00001   0.00050   1.90581
   A119       1.98187  -0.00008  -0.00139   0.00032  -0.00126   1.98061
   A120       1.91915   0.00005   0.00069  -0.00029   0.00057   1.91972
   A121       1.92300   0.00000  -0.00002  -0.00012  -0.00007   1.92293
   A122       2.03583   0.00000  -0.00193  -0.00096  -0.00231   2.03352
   A123       1.85956  -0.00001   0.00048   0.00043   0.00065   1.86021
   A124       1.85846  -0.00003   0.00090   0.00118   0.00138   1.85984
   A125       1.85876  -0.00002   0.00007  -0.00009   0.00003   1.85879
   A126       2.36460   0.00108   0.00264   0.00100   0.00304   2.36764
   A127       2.08819   0.00019   0.00116   0.00088   0.00151   2.08970
   A128       2.07432   0.00006  -0.00060  -0.00047  -0.00079   2.07353
   A129       2.12026  -0.00025  -0.00045  -0.00047  -0.00064   2.11962
   A130       2.10183   0.00006   0.00017   0.00013   0.00022   2.10205
   A131       2.08630  -0.00021  -0.00136  -0.00095  -0.00174   2.08456
   A132       2.08792   0.00015   0.00148   0.00072   0.00177   2.08969
   A133       1.93073   0.00002  -0.00008   0.00023   0.00001   1.93074
   A134       1.93566   0.00001   0.00018  -0.00022   0.00009   1.93576
   A135       1.94780   0.00000  -0.00035  -0.00010  -0.00039   1.94742
   A136       1.88175  -0.00002   0.00016  -0.00006   0.00013   1.88188
   A137       1.88194   0.00000   0.00009   0.00018   0.00016   1.88210
   A138       1.88354  -0.00001   0.00002  -0.00003   0.00000   1.88354
   A139       1.74256  -0.00001  -0.00175  -0.00106  -0.00217   1.74039
   A140       1.61271  -0.00009  -0.00295  -0.00135  -0.00351   1.60920
   A141       1.56415   0.00001  -0.00197  -0.00020  -0.00206   1.56209
   A142       1.70740   0.00008  -0.00031  -0.00107  -0.00073   1.70667
   A143       2.92607   0.00010   0.00462   0.00242   0.00561   2.93169
   A144       1.46567   0.00001  -0.00334  -0.00075  -0.00368   1.46199
   A145       1.53228   0.00019   0.00459   0.00181   0.00533   1.53761
   A146       1.52973   0.00002  -0.00243  -0.00110  -0.00280   1.52693
   A147       1.65064   0.00000   0.00357   0.00100   0.00398   1.65462
   A148       1.39388  -0.00009   0.00001   0.00060   0.00026   1.39414
   A149       1.61106  -0.00004   0.00325   0.00144   0.00388   1.61495
   A150       1.43233   0.00011   0.00238   0.00157   0.00304   1.43537
   A151       1.59792  -0.00019   0.00117   0.00009   0.00121   1.59913
   A152       3.06269   0.00023   0.00927   0.00464   0.01109   3.07378
   A153       3.27484   0.00017   0.00285   0.00075   0.00316   3.27800
   A154       3.27155   0.00009  -0.00229  -0.00127  -0.00279   3.26876
   A155       3.21229  -0.00009   0.00151  -0.00038   0.00119   3.21348
   A156       3.30192  -0.00011   0.00039  -0.00120  -0.00009   3.30184
   A157       3.26768  -0.00004   0.00641   0.00222   0.00731   3.27499
    D1        1.06860  -0.00002   0.00141   0.00013   0.00147   1.07007
    D2       -3.09822  -0.00001   0.00132   0.00029   0.00144  -3.09678
    D3       -1.05401   0.00001   0.00138   0.00049   0.00160  -1.05241
    D4       -1.03811   0.00000   0.00156   0.00007   0.00156  -1.03654
    D5        1.07825   0.00000   0.00147   0.00023   0.00153   1.07979
    D6        3.12247   0.00003   0.00153   0.00043   0.00169   3.12416
    D7       -3.12659  -0.00002   0.00148   0.00012   0.00153  -3.12506
    D8       -1.01023  -0.00001   0.00139   0.00027   0.00150  -1.00873
    D9        1.03399   0.00001   0.00145   0.00047   0.00165   1.03564
   D10       -1.23889   0.00009  -0.00100   0.00392   0.00059  -1.23829
   D11        0.90824   0.00000  -0.00199   0.00316  -0.00073   0.90751
   D12        2.95632   0.00004  -0.00230   0.00357  -0.00086   2.95546
   D13        2.91903   0.00007  -0.00091   0.00378   0.00062   2.91965
   D14       -1.21703  -0.00002  -0.00190   0.00301  -0.00070  -1.21773
   D15        0.83105   0.00003  -0.00220   0.00342  -0.00083   0.83022
   D16        0.88845   0.00002  -0.00123   0.00370   0.00026   0.88871
   D17        3.03558  -0.00007  -0.00223   0.00294  -0.00107   3.03451
   D18       -1.19953  -0.00002  -0.00253   0.00335  -0.00120  -1.20072
   D19       -0.31423  -0.00010   0.00306  -0.00877  -0.00048  -0.31470
   D20        2.85420  -0.00003   0.00350  -0.00782   0.00033   2.85452
   D21       -2.49061  -0.00003   0.00394  -0.00801   0.00074  -2.48987
   D22        0.67781   0.00004   0.00438  -0.00705   0.00154   0.67935
   D23        1.80990  -0.00005   0.00492  -0.00889   0.00135   1.81125
   D24       -1.30487   0.00002   0.00535  -0.00794   0.00216  -1.30271
   D25       -2.90590   0.00000   0.00751   0.00061   0.00781  -2.89809
   D26        0.20653  -0.00008   0.00704  -0.00043   0.00692   0.21346
   D27        3.04625   0.00003  -0.00313   0.00028  -0.00280   3.04345
   D28       -0.06912   0.00010  -0.00270   0.00124  -0.00200  -0.07112
   D29       -0.42291  -0.00013  -0.01780  -0.00293  -0.01901  -0.44192
   D30       -0.25918  -0.00026  -0.01762  -0.00677  -0.02022  -0.27939
   D31        1.84284   0.00020  -0.01429  -0.00256  -0.01509   1.82776
   D32       -1.01989  -0.00001   0.00101   0.00063   0.00127  -1.01862
   D33        1.10043   0.00001   0.00129   0.00036   0.00145   1.10188
   D34        3.12710   0.00003   0.00129   0.00007   0.00133   3.12842
   D35       -3.11267  -0.00002   0.00069   0.00065   0.00095  -3.11172
   D36       -0.99234   0.00000   0.00098   0.00038   0.00113  -0.99121
   D37        1.03432   0.00001   0.00098   0.00009   0.00100   1.03533
   D38        1.08363  -0.00002   0.00042   0.00054   0.00064   1.08427
   D39       -3.07923  -0.00001   0.00071   0.00028   0.00081  -3.07842
   D40       -1.05257   0.00001   0.00071  -0.00001   0.00069  -1.05187
   D41        0.05842   0.00001   0.01536   0.00509   0.01740   0.07582
   D42       -3.11873   0.00005   0.01586   0.00304   0.01707  -3.10166
   D43       -2.05892  -0.00006   0.01482   0.00552   0.01703  -2.04189
   D44        1.04712  -0.00002   0.01532   0.00347   0.01670   1.06382
   D45        2.19071  -0.00002   0.01512   0.00570   0.01740   2.20811
   D46       -0.98644   0.00002   0.01561   0.00365   0.01707  -0.96937
   D47        3.11015   0.00007   0.00047  -0.00090   0.00009   3.11023
   D48        0.00697   0.00005   0.00146  -0.00099   0.00105   0.00802
   D49       -0.00070   0.00004   0.00003   0.00087   0.00038  -0.00032
   D50       -3.10387   0.00003   0.00102   0.00078   0.00134  -3.10253
   D51       -3.10840  -0.00008   0.00038  -0.00088   0.00002  -3.10839
   D52        0.01452  -0.00004   0.00061   0.00052   0.00081   0.01533
   D53        0.00573  -0.00004   0.00075  -0.00247  -0.00024   0.00550
   D54        3.12866   0.00000   0.00097  -0.00107   0.00055   3.12921
   D55       -0.00469  -0.00003  -0.00082   0.00108  -0.00039  -0.00507
   D56       -2.97261  -0.00014  -0.00788  -0.00462  -0.00969  -2.98230
   D57        3.10212  -0.00001  -0.00174   0.00115  -0.00130   3.10082
   D58        0.13420  -0.00012  -0.00880  -0.00455  -0.01060   0.12360
   D59       -0.00895   0.00003  -0.00130   0.00327   0.00001  -0.00895
   D60        3.10252   0.00002   0.00027   0.00134   0.00081   3.10333
   D61       -3.13183  -0.00001  -0.00153   0.00186  -0.00079  -3.13261
   D62       -0.02035  -0.00002   0.00004  -0.00006   0.00002  -0.02033
   D63        0.00832   0.00000   0.00129  -0.00265   0.00023   0.00855
   D64        2.96032   0.00004   0.00803   0.00311   0.00929   2.96961
   D65       -3.10307   0.00000  -0.00027  -0.00072  -0.00057  -3.10364
   D66       -0.15107   0.00004   0.00646   0.00505   0.00849  -0.14258
   D67       -2.13057   0.00011  -0.00731   0.00112  -0.00693  -2.13750
   D68        1.03925   0.00010  -0.00719   0.00089  -0.00681   1.03244
   D69        2.68968   0.00010  -0.00366   0.00189  -0.00289   2.68679
   D70       -0.57800   0.00014  -0.01006  -0.00033  -0.01021  -0.58820
   D71        1.22586   0.00004  -0.01538  -0.00560  -0.01768   1.20818
   D72       -1.88750   0.00002  -0.01527  -0.00584  -0.01756  -1.90506
   D73       -0.23707   0.00003  -0.01173  -0.00484  -0.01365  -0.25072
   D74        2.77844   0.00007  -0.01814  -0.00705  -0.02096   2.75748
   D75       -1.06144   0.00001   0.00107   0.00178   0.00175  -1.05968
   D76        3.09186   0.00003   0.00160   0.00153   0.00220   3.09406
   D77        1.06982   0.00000   0.00152   0.00178   0.00221   1.07203
   D78        1.04820   0.00000   0.00088   0.00180   0.00160   1.04980
   D79       -1.08169   0.00002   0.00142   0.00155   0.00205  -1.07963
   D80       -3.10373  -0.00001   0.00134   0.00180   0.00206  -3.10167
   D81        3.13525   0.00000   0.00048   0.00171   0.00117   3.13642
   D82        1.00536   0.00002   0.00101   0.00146   0.00162   1.00698
   D83       -1.01668  -0.00001   0.00093   0.00171   0.00162  -1.01506
   D84       -0.00294   0.00001  -0.01257  -0.00513  -0.01460  -0.01754
   D85        3.14086   0.00001  -0.01038  -0.00434  -0.01209   3.12877
   D86        2.12340   0.00000  -0.01303  -0.00503  -0.01504   2.10836
   D87       -1.01599   0.00000  -0.01084  -0.00424  -0.01253  -1.02852
   D88       -2.13030   0.00000  -0.01313  -0.00514  -0.01518  -2.14548
   D89        1.01350  -0.00001  -0.01095  -0.00435  -0.01267   1.00083
   D90       -3.14118   0.00005   0.00228  -0.00050   0.00210  -3.13908
   D91       -0.01160   0.00002   0.00181   0.00023   0.00191  -0.00969
   D92       -0.00151   0.00005   0.00038  -0.00119  -0.00008  -0.00159
   D93        3.12807   0.00002  -0.00009  -0.00046  -0.00027   3.12780
   D94        3.13983  -0.00006  -0.00208  -0.00007  -0.00213   3.13770
   D95        0.01035   0.00000  -0.00160  -0.00016  -0.00167   0.00868
   D96       -0.00008  -0.00007  -0.00042   0.00054  -0.00022  -0.00030
   D97       -3.12955   0.00000   0.00007   0.00044   0.00024  -3.12931
   D98        0.00259  -0.00002  -0.00020   0.00144   0.00036   0.00295
   D99        3.09437   0.00000   0.00114   0.00054   0.00134   3.09571
   D100      -3.12810   0.00001   0.00022   0.00078   0.00054  -3.12756
   D101      -0.03632   0.00003   0.00157  -0.00013   0.00151  -0.03480
   D102       0.00171   0.00006   0.00031   0.00034   0.00045   0.00216
   D103      -3.12045   0.00000  -0.00218  -0.00071  -0.00245  -3.12290
   D104       3.13116   0.00000  -0.00017   0.00044   0.00000   3.13116
   D105       0.00900  -0.00006  -0.00266  -0.00062  -0.00291   0.00610
   D106      -0.00261  -0.00002  -0.00007  -0.00108  -0.00049  -0.00311
   D107      -3.09440  -0.00003  -0.00148  -0.00031  -0.00158  -3.09598
   D108       3.11965   0.00004   0.00241  -0.00004   0.00239   3.12204
   D109       0.02786   0.00003   0.00100   0.00073   0.00131   0.02917
   D110       0.36732  -0.00003  -0.00636  -0.00385  -0.00787   0.35945
   D111      -2.90654  -0.00003  -0.01031  -0.00421  -0.01197  -2.91851
   D112       1.91303  -0.00001  -0.00875  -0.00406  -0.01037   1.90266
   D113      -2.93460   0.00008  -0.00674  -0.00264  -0.00778  -2.94238
   D114      -1.33505  -0.00011  -0.00567  -0.00259  -0.00670  -1.34175
   D115      -2.83318  -0.00001  -0.00473  -0.00484  -0.00665  -2.83983
   D116       0.17614  -0.00001  -0.00869  -0.00520  -0.01075   0.16539
   D117      -1.28747   0.00000  -0.00712  -0.00505  -0.00916  -1.29663
   D118       0.14808   0.00009  -0.00512  -0.00363  -0.00657   0.14152
   D119       1.74763  -0.00010  -0.00405  -0.00358  -0.00548   1.74215
   D120       0.25193   0.00015   0.01066   0.00276   0.01206   0.26399
   D121      -1.92066  -0.00028   0.00837  -0.00173   0.00790  -1.91277
   D122       0.00141   0.00024   0.01640   0.01090   0.02067   0.02208
   D123      -3.00975   0.00024   0.02033   0.01128   0.02475  -2.98501
   D124      -1.56607   0.00024   0.01847   0.01117   0.02287  -1.54320
   D125      -2.98127   0.00013   0.01672   0.00969   0.02050  -2.96077
   D126       1.71075   0.00032   0.01608   0.00983   0.01995   1.73069
   D127      -2.02661  -0.00008   0.00923   0.00354   0.01072  -2.01589
   D128       1.24541  -0.00008   0.01317   0.00392   0.01479   1.26021
   D129       2.68909  -0.00009   0.01130   0.00380   0.01292   2.70201
   D130       1.27390  -0.00019   0.00956   0.00232   0.01055   1.28444
   D131      -0.31727  -0.00001   0.00892   0.00247   0.01000  -0.30728
   D132       0.85105  -0.00012   0.00507   0.00388   0.00664   0.85769
   D133      -2.30963  -0.00012   0.00596   0.00167   0.00664  -2.30299
   D134       0.08831   0.00008   0.00182  -0.00249   0.00084   0.08915
   D135      -3.08851  -0.00002  -0.00157  -0.00128  -0.00208  -3.09059
   D136      -3.03502   0.00007   0.00097  -0.00037   0.00083  -3.03420
   D137       0.07134  -0.00003  -0.00243   0.00084  -0.00209   0.06925
   D138      -1.15518   0.00002   0.00246   0.00305   0.00368  -1.15150
   D139       0.88832   0.00002   0.00243   0.00288   0.00358   0.89190
   D140       3.01844  -0.00002   0.00213   0.00284   0.00327   3.02171
   D141       1.96823   0.00003   0.00331   0.00094   0.00368   1.97192
   D142      -2.27145   0.00003   0.00327   0.00077   0.00358  -2.26787
   D143      -0.14133  -0.00001   0.00298   0.00073   0.00327  -0.13806
   D144      -3.13699   0.00003  -0.00443  -0.00225  -0.00534   3.14086
   D145       1.40196   0.00005  -0.00300  -0.00122  -0.00348   1.39848
   D146      -1.52468  -0.00005  -0.00758  -0.00362  -0.00905  -1.53372
   D147      -0.14445  -0.00013  -0.00787  -0.00300  -0.00907  -0.15352
   D148      -1.59233   0.00003   0.00222   0.00141   0.00280  -1.58953
   D149       0.42760  -0.00003   0.00234   0.00222   0.00323   0.43084
   D150       2.50649  -0.00001   0.00202   0.00178   0.00273   2.50922
   D151       1.58446   0.00013   0.00562   0.00020   0.00571   1.59017
   D152      -2.67880   0.00007   0.00574   0.00100   0.00614  -2.67265
   D153      -0.59991   0.00009   0.00542   0.00057   0.00565  -0.59427
   D154       0.70949  -0.00001  -0.00252   0.00217  -0.00166   0.70784
   D155      -2.49235  -0.00004  -0.00082   0.00182  -0.00010  -2.49246
   D156      -1.36134   0.00003  -0.00207   0.00214  -0.00121  -1.36255
   D157       1.72000  -0.00001  -0.00037   0.00179   0.00034   1.72035
   D158       2.87525   0.00001  -0.00247   0.00191  -0.00171   2.87354
   D159      -0.32660  -0.00003  -0.00077   0.00156  -0.00015  -0.32675
   D160       0.94667  -0.00015   0.00515  -0.00022   0.00502   0.95169
   D161      -2.13005  -0.00010   0.00334   0.00017   0.00337  -2.12668
   D162       0.02057  -0.00003  -0.00344  -0.00151  -0.00404   0.01653
   D163      -2.96077   0.00003  -0.00159  -0.00104  -0.00201  -2.96278
   D164       3.10052  -0.00008  -0.00174  -0.00189  -0.00250   3.09802
   D165       0.11918  -0.00002   0.00010  -0.00142  -0.00047   0.11871
   D166      -2.64182   0.00006   0.00632   0.00226   0.00723  -2.63459
   D167       0.50587   0.00003   0.00549   0.00185   0.00619   0.51206
   D168      -1.17185   0.00003   0.00227   0.00122   0.00273  -1.16912
   D169       2.11273   0.00002   0.00863   0.00331   0.00992   2.12265
   D170      -2.97526   0.00007   0.00501   0.00266   0.00608  -2.96919
   D171      -0.90223   0.00003   0.00434   0.00221   0.00522  -0.89701
   D172       1.21908  -0.00004   0.00369   0.00203   0.00450   1.22358
   D173       0.32551   0.00013   0.00687   0.00311   0.00811   0.33363
   D174       2.39855   0.00010   0.00619   0.00266   0.00726   2.40581
   D175      -1.76333   0.00003   0.00554   0.00248   0.00654  -1.75679
   D176       1.06731   0.00002   0.00037  -0.00057   0.00014   1.06745
   D177       3.11187   0.00004   0.00135  -0.00028   0.00124   3.11311
   D178      -1.05024   0.00002   0.00001  -0.00121  -0.00048  -1.05072
   D179      -0.93341  -0.00002  -0.00052  -0.00063  -0.00077  -0.93418
   D180       1.11116   0.00001   0.00046  -0.00034   0.00032   1.11149
   D181      -3.05095  -0.00001  -0.00088  -0.00127  -0.00139  -3.05234
   D182      -3.04368  -0.00001  -0.00061  -0.00073  -0.00091  -3.04459
   D183      -0.99911   0.00002   0.00037  -0.00044   0.00019  -0.99893
   D184       1.12196  -0.00001  -0.00097  -0.00137  -0.00152   1.12043
   D185      -3.07802   0.00001  -0.00190   0.00088  -0.00155  -3.07957
   D186      -0.99089   0.00001  -0.00164   0.00083  -0.00131  -0.99220
   D187       1.10982   0.00000  -0.00173   0.00057  -0.00150   1.10832
   D188      -1.06793   0.00000  -0.00091   0.00089  -0.00055  -1.06848
   D189       1.01920   0.00000  -0.00065   0.00084  -0.00031   1.01889
   D190       3.11991   0.00000  -0.00073   0.00058  -0.00050   3.11941
   D191       1.02662   0.00002  -0.00085   0.00093  -0.00048   1.02614
   D192       3.11375   0.00001  -0.00059   0.00088  -0.00024   3.11351
   D193      -1.06872   0.00001  -0.00068   0.00062  -0.00043  -1.06916
   D194      -2.54756   0.00004   0.01565   0.00832   0.01898  -2.52858
   D195       0.62466  -0.00001   0.01179   0.01041   0.01596   0.64062
   D196       1.58639   0.00000   0.01535   0.00841   0.01871   1.60510
   D197      -1.52457  -0.00005   0.01149   0.01050   0.01569  -1.50888
   D198      -0.39304   0.00003   0.01436   0.00743   0.01734  -0.37570
   D199       2.77918  -0.00002   0.01051   0.00952   0.01432   2.79350
   D200      -3.13344  -0.00007  -0.00157   0.00101  -0.00116  -3.13460
   D201      -0.02330  -0.00001   0.00239  -0.00114   0.00194  -0.02136
   D202      -3.07851  -0.00007  -0.00741  -0.00069  -0.00769  -3.08620
   D203      -1.33990  -0.00008  -0.00948  -0.00189  -0.01024  -1.35014
   D204       1.58600   0.00002  -0.00484   0.00052  -0.00465   1.58135
   D205       0.19122   0.00011  -0.00502  -0.00012  -0.00504   0.18618
   D206      -0.01678   0.00002   0.00126  -0.00026   0.00115  -0.01563
   D207       2.99633   0.00001   0.00396  -0.00115   0.00350   2.99982
   D208      -3.12716  -0.00004  -0.00270   0.00185  -0.00196  -3.12912
   D209      -0.11405  -0.00004   0.00000   0.00095   0.00038  -0.11367
         Item               Value     Threshold  Converged?
 Maximum Force            0.001076     0.000450     NO 
 RMS     Force            0.000113     0.000300     YES
 Maximum Displacement     0.119500     0.001800     NO 
 RMS     Displacement     0.027292     0.001200     NO 
 Predicted change in Energy=-1.779581D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.885328    0.972739    1.107025
      2          6           0       -6.186285   -0.030901   -0.025739
      3          6           0       -5.146792   -1.163768   -0.127843
      4          6           0       -3.786646   -0.719132   -0.652260
      5          8           0       -3.584295    0.352264   -1.277804
      6          8           0       -2.796617   -1.616946   -0.408587
      7          6           0       -2.938831    4.452122   -1.882148
      8          6           0       -1.626937    4.555701   -2.689289
      9          6           0       -0.634140    3.489230   -2.311368
     10          6           0       -0.722736    2.411631   -1.444273
     11          7           0        0.653169    3.399527   -2.871005
     12          6           0        1.289568    2.297863   -2.348972
     13          7           0        0.478771    1.686821   -1.477045
     14          6           0        4.100090    3.860714    2.418979
     15          6           0        4.514655    2.405034    2.718122
     16          6           0        3.690666    1.392687    1.967660
     17          6           0        2.630565    1.518539    1.082841
     18          7           0        3.904708    0.007886    2.076809
     19          6           0        2.996934   -0.647831    1.280600
     20          7           0        2.216962    0.248850    0.667455
     21          1           0       -4.919696    1.467121    0.941890
     22          1           0       -5.857924    0.469934    2.084999
     23          1           0       -6.656774    1.751684    1.155597
     24          1           0       -7.176810   -0.479129    0.136128
     25          1           0       -6.224494    0.503041   -0.983454
     26          1           0       -4.996350   -1.656834    0.841913
     27          1           0       -5.504300   -1.946625   -0.814418
     28          1           0       -3.414808    3.474359   -2.021502
     29          1           0       -3.644224    5.224952   -2.207644
     30          1           0       -2.754114    4.592001   -0.809888
     31          1           0       -1.857538    4.475814   -3.762724
     32          1           0       -1.181590    5.551158   -2.539324
     33          1           0       -1.553677    2.091196   -0.837779
     34          1           0        1.039832    4.033852   -3.558445
     35          1           0        2.276798    1.964008   -2.623254
     36          1           0        4.220765    4.097717    1.354795
     37          1           0        3.054305    4.040469    2.696030
     38          1           0        4.723748    4.556225    2.991192
     39          1           0        4.426582    2.220456    3.799545
     40          1           0        5.578025    2.273459    2.466494
     41          1           0        2.140760    2.410128    0.731687
     42          1           0        4.606360   -0.433959    2.657349
     43          1           0        2.912526   -1.716990    1.176516
     44          8           0       -0.726297   -0.923527   -1.581988
     45          1           0       -1.088116   -0.268603   -2.215777
     46          1           0       -1.856560   -1.325997   -0.875885
     47          6           0        3.127581   -1.759469   -2.248143
     48          8           0        2.409778   -0.726978   -2.102177
     49          7           0        2.584593   -3.016941   -2.279764
     50          6           0        1.141185   -3.245013   -2.257643
     51          6           0        0.551244   -3.416883   -0.852826
     52          8           0        0.944472   -2.687917    0.121016
     53          7           0       -0.443240   -4.326214   -0.742325
     54          1           0        0.633332   -2.353883   -2.651037
     55          1           0        0.903401   -4.104667   -2.894464
     56          1           0        3.203296   -3.815460   -2.353649
     57          1           0       -0.718734   -4.835686   -1.574609
     58          6           0       -1.283778   -4.485223    0.459366
     59          1           0       -1.881273   -5.394628    0.350779
     60          1           0       -0.649864   -4.587141    1.346412
     61          1           0       -1.950919   -3.622974    0.569228
     62          6           0        4.632473   -1.659552   -2.421287
     63          1           0        4.850330   -1.160592   -3.372974
     64          1           0        5.047192   -1.036129   -1.622674
     65          1           0        5.134184   -2.632921   -2.416721
     66          6           0       -1.741315   -0.117148    4.659120
     67          1           0       -1.806606   -1.201284    4.843476
     68          1           0       -2.578114    0.323955    5.216847
     69          6           0       -1.960334    0.198323    3.159978
     70          1           0       -2.962582   -0.132911    2.848257
     71          1           0       -1.922344    1.279723    2.992127
     72          8           0       -0.622689    0.216039    1.139107
     73          6           0       -0.971880   -0.426958    2.181204
     74          7           0       -0.508126   -1.678903    2.429774
     75          1           0       -0.803706   -2.179647    3.256334
     76          1           0        0.056210   -2.157932    1.719230
     77          6           0       -0.412351    0.436114    5.216268
     78          1           0       -0.365648    1.526183    5.093801
     79          1           0       -0.313523    0.213885    6.285820
     80          1           0        0.454031    0.002161    4.699558
     81         29           0        0.686561   -0.157348   -0.544822
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0958823      0.0758252      0.0707103
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5090.5085442677 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33535 LenP2D=  121281.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.45D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999978    0.006504    0.000793   -0.001427 Ang=   0.77 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48844179     A.U. after   19 cycles
            NFock= 19  Conv=0.14D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33535 LenP2D=  121281.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000039425    0.000017559   -0.000096462
      3        6           0.000008404    0.000069430    0.000073611
      4        6          -0.000021170   -0.000262356    0.000123716
      5        8           0.000228520    0.000193282    0.000147548
      6        8          -0.000232891    0.000037701   -0.000151724
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000089238   -0.000095174   -0.000092144
      9        6           0.000504340    0.000315835    0.000291592
     10        6          -0.000210228   -0.000337344    0.000170922
     11        7          -0.000228446   -0.000050517   -0.000176065
     12        6           0.000150648   -0.000094240    0.000059952
     13        7           0.000124318   -0.000198439   -0.000486110
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000133582    0.000117809    0.000109269
     16        6           0.000218896   -0.000333282   -0.000027982
     17        6          -0.000295718    0.000103988    0.000028570
     18        7          -0.000081914    0.000186637   -0.000177454
     19        6          -0.000226710   -0.000244680    0.000385183
     20        7           0.000253462    0.000287966   -0.000442452
     21        1          -0.000026109    0.000008310   -0.000056302
     22        1           0.000032693    0.000010432    0.000020340
     23        1          -0.000029844   -0.000003625    0.000038946
     24        1          -0.000002153   -0.000020556   -0.000008627
     25        1           0.000013926    0.000001495    0.000023788
     26        1           0.000006305    0.000004065   -0.000040604
     27        1           0.000030759   -0.000026152   -0.000030519
     28        1           0.000001881    0.000007942    0.000000583
     29        1          -0.000003806   -0.000004446   -0.000001518
     30        1           0.000006435    0.000004471    0.000000161
     31        1          -0.000033063    0.000000528    0.000005145
     32        1          -0.000040896    0.000008552    0.000052695
     33        1          -0.000009029    0.000095355   -0.000092632
     34        1           0.000050554   -0.000005322   -0.000010839
     35        1           0.000001940    0.000010454   -0.000039653
     36        1           0.000006574    0.000023468   -0.000002049
     37        1           0.000022264   -0.000005714    0.000008193
     38        1           0.000015317    0.000003336   -0.000021243
     39        1           0.000014218    0.000007150   -0.000008677
     40        1           0.000023091    0.000006349   -0.000022858
     41        1           0.000032931    0.000028890   -0.000010307
     42        1           0.000005433   -0.000022355    0.000050849
     43        1           0.000055138   -0.000007863   -0.000069412
     44        8           0.000586326   -0.000846091    0.000804781
     45        1          -0.000546506    0.000501986   -0.000854883
     46        1           0.000118397    0.000141065   -0.000229622
     47        6           0.000053993   -0.000270950   -0.000098945
     48        8          -0.000156693    0.000026377   -0.000111535
     49        7          -0.000106491    0.000105752    0.000345803
     50        6           0.000211968    0.000006695   -0.000210693
     51        6          -0.000361778   -0.000164187    0.000510648
     52        8           0.000544436   -0.000076663   -0.000269818
     53        7           0.000013180    0.000343148   -0.000047938
     54        1           0.000019569   -0.000031360    0.000011415
     55        1          -0.000031145    0.000045550    0.000058648
     56        1           0.000013770   -0.000043644   -0.000167111
     57        1           0.000083081   -0.000111577   -0.000009200
     58        6           0.000104495   -0.000040265   -0.000017255
     59        1          -0.000060481    0.000073774    0.000024133
     60        1           0.000018800   -0.000030611   -0.000030156
     61        1          -0.000034213   -0.000057324    0.000017465
     62        6          -0.000043737    0.000043773   -0.000102832
     63        1           0.000005022   -0.000023049    0.000027168
     64        1          -0.000007967    0.000010877    0.000009959
     65        1           0.000004990   -0.000008496    0.000020753
     66        6           0.000100463   -0.000072289   -0.000149702
     67        1          -0.000023106   -0.000005480    0.000056165
     68        1          -0.000015951    0.000005675    0.000020270
     69        6           0.000068687    0.000212750    0.000138933
     70        1          -0.000036237   -0.000027489    0.000018863
     71        1          -0.000028859   -0.000044131   -0.000020216
     72        8           0.000348417    0.001093239    0.000517013
     73        6           0.000164289   -0.000828119   -0.000131623
     74        7          -0.000205962    0.000325206   -0.000102897
     75        1          -0.000006376   -0.000018190   -0.000026771
     76        1           0.000119014   -0.000276043    0.000082229
     77        6          -0.000022249   -0.000023597   -0.000002577
     78        1          -0.000002048    0.000030409    0.000037491
     79        1          -0.000005970    0.000005014    0.000010620
     80        1           0.000001526   -0.000001504    0.000003377
     81       29          -0.000972497    0.000261669    0.000344944
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001093239 RMS     0.000209533

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000610198 RMS     0.000101611
 Search for a local minimum.
 Step number  24 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23   24
 DE= -6.35D-05 DEPred=-1.78D-05 R= 3.57D+00
 TightC=F SS=  1.41D+00  RLast= 1.45D-01 DXNew= 1.0114D+00 4.3383D-01
 Trust test= 3.57D+00 RLast= 1.45D-01 DXMaxT set to 6.01D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0 -1
 ITU=  0 -1  1  0
     Eigenvalues ---    0.00031   0.00221   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00233   0.00238   0.00316   0.00430   0.00513
     Eigenvalues ---    0.00547   0.00567   0.00693   0.00712   0.00852
     Eigenvalues ---    0.00919   0.00994   0.01134   0.01179   0.01264
     Eigenvalues ---    0.01303   0.01336   0.01447   0.01457   0.01493
     Eigenvalues ---    0.01604   0.01612   0.01818   0.01828   0.01841
     Eigenvalues ---    0.01906   0.01981   0.02012   0.02090   0.02110
     Eigenvalues ---    0.02205   0.02279   0.02285   0.02331   0.02509
     Eigenvalues ---    0.02548   0.02664   0.02788   0.02954   0.03108
     Eigenvalues ---    0.03217   0.03303   0.03355   0.03492   0.03699
     Eigenvalues ---    0.03923   0.03973   0.04133   0.04309   0.04605
     Eigenvalues ---    0.04710   0.04726   0.04824   0.05064   0.05156
     Eigenvalues ---    0.05180   0.05374   0.05381   0.05397   0.05408
     Eigenvalues ---    0.05428   0.05452   0.05473   0.05477   0.05527
     Eigenvalues ---    0.05529   0.05968   0.06607   0.06742   0.06912
     Eigenvalues ---    0.07305   0.07483   0.07561   0.07783   0.08074
     Eigenvalues ---    0.08350   0.08466   0.08682   0.09335   0.09392
     Eigenvalues ---    0.09443   0.09646   0.09939   0.10020   0.10104
     Eigenvalues ---    0.10225   0.10756   0.10907   0.11529   0.12204
     Eigenvalues ---    0.12295   0.12379   0.12886   0.12922   0.13002
     Eigenvalues ---    0.13348   0.13420   0.13929   0.14809   0.15573
     Eigenvalues ---    0.15860   0.15889   0.15959   0.15990   0.15990
     Eigenvalues ---    0.15994   0.15996   0.15998   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16004   0.16005
     Eigenvalues ---    0.16010   0.16014   0.16032   0.16041   0.16072
     Eigenvalues ---    0.16088   0.16169   0.16621   0.16918   0.18621
     Eigenvalues ---    0.20227   0.21254   0.21909   0.21946   0.21970
     Eigenvalues ---    0.22012   0.22135   0.22263   0.22555   0.22777
     Eigenvalues ---    0.22896   0.23193   0.23536   0.23819   0.24126
     Eigenvalues ---    0.24465   0.24806   0.24879   0.25060   0.25086
     Eigenvalues ---    0.25368   0.27858   0.27980   0.28076   0.28148
     Eigenvalues ---    0.28169   0.28192   0.28301   0.28388   0.29574
     Eigenvalues ---    0.30226   0.30647   0.30855   0.31700   0.31777
     Eigenvalues ---    0.33514   0.33589   0.33610   0.33624   0.33633
     Eigenvalues ---    0.33635   0.33640   0.33679   0.33752   0.33822
     Eigenvalues ---    0.33900   0.33907   0.33924   0.33949   0.33963
     Eigenvalues ---    0.33979   0.34010   0.34021   0.34031   0.34051
     Eigenvalues ---    0.34064   0.34105   0.34110   0.34151   0.34165
     Eigenvalues ---    0.34172   0.34184   0.34201   0.34276   0.34277
     Eigenvalues ---    0.34352   0.34424   0.35076   0.35354   0.36272
     Eigenvalues ---    0.36316   0.36384   0.36442   0.39507   0.39708
     Eigenvalues ---    0.42499   0.42661   0.43362   0.45294   0.45412
     Eigenvalues ---    0.45433   0.45607   0.45619   0.45801   0.45901
     Eigenvalues ---    0.49207   0.49338   0.49458   0.49546   0.52783
     Eigenvalues ---    0.53274   0.55053   0.55202   0.55503   0.57763
     Eigenvalues ---    0.72258   0.74258   0.75814   0.821911000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22   21   20
 RFO step:  Lambda=-1.52773556D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.10552    1.00315   -2.95094   -0.57622    1.41849
 Iteration  1 RMS(Cart)=  0.06573094 RMS(Int)=  0.00075248
 Iteration  2 RMS(Cart)=  0.00236314 RMS(Int)=  0.00011135
 Iteration  3 RMS(Cart)=  0.00000349 RMS(Int)=  0.00011135
 Iteration  4 RMS(Cart)=  0.00000020 RMS(Int)=  0.00011135
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00004   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00001   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00000   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00005   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00002   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00002   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00000   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00004   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564  -0.00002   0.00000   0.00000   0.00000   4.71564
    R1        2.91595   0.00002   0.00000  -0.00002   0.00005   2.91600
    R2        2.07365   0.00003  -0.00007  -0.00008  -0.00020   2.07345
    R3        2.07870   0.00002  -0.00003   0.00009   0.00004   2.07874
    R4        2.07375  -0.00001   0.00000   0.00003   0.00008   2.07382
    R5        2.91187  -0.00002  -0.00025  -0.00033  -0.00062   2.91125
    R6        2.07720  -0.00001  -0.00017   0.00007  -0.00010   2.07709
    R7        2.07334  -0.00002   0.00007  -0.00002   0.00005   2.07339
    R8        2.88003   0.00002   0.00022   0.00035   0.00052   2.88054
    R9        2.07541  -0.00003   0.00035  -0.00002   0.00033   2.07574
   R10        2.08047   0.00002  -0.00004  -0.00001  -0.00005   2.08042
   R11        2.37545  -0.00023   0.00094  -0.00031   0.00082   2.37628
   R12        2.56725   0.00002  -0.00196  -0.00035  -0.00218   2.56507
   R13        5.17391   0.00021   0.10535   0.07235   0.17758   5.35149
   R14        2.05861  -0.00017   0.00997  -0.00200   0.00790   2.06651
   R15        2.91733  -0.00005  -0.00004   0.00027   0.00016   2.91749
   R16        2.07181   0.00001  -0.00007   0.00003  -0.00001   2.07180
   R17        2.07078   0.00000   0.00001   0.00003   0.00003   2.07081
   R18        2.07304   0.00000   0.00008  -0.00008   0.00001   2.07306
   R19        2.84454  -0.00005   0.00016   0.00014   0.00030   2.84485
   R20        2.08026  -0.00001   0.00006   0.00003   0.00009   2.08035
   R21        2.08021   0.00002   0.00017  -0.00001   0.00016   2.08037
   R22        2.61911  -0.00017  -0.00037  -0.00007  -0.00040   2.61871
   R23        2.65801   0.00016   0.00018   0.00028   0.00041   2.65842
   R24        2.65239   0.00005   0.00206  -0.00029   0.00182   2.65420
   R25        2.03615  -0.00003   0.00087  -0.00010   0.00077   2.03692
   R26        2.59876  -0.00005  -0.00022   0.00004  -0.00023   2.59853
   R27        1.91269  -0.00001  -0.00001   0.00000  -0.00001   1.91268
   R28        2.52900  -0.00002   0.00001  -0.00001   0.00003   2.52903
   R29        2.03645   0.00001   0.00003   0.00001   0.00004   2.03649
   R30        3.92462   0.00046   0.00232  -0.00357  -0.00123   3.92339
   R31        2.91554   0.00003  -0.00044   0.00019  -0.00025   2.91530
   R32        2.07287  -0.00001   0.00004  -0.00007  -0.00002   2.07285
   R33        2.07245   0.00002   0.00003   0.00006   0.00001   2.07246
   R34        2.07019  -0.00002  -0.00004  -0.00005  -0.00001   2.07018
   R35        2.84528   0.00001  -0.00005   0.00018   0.00006   2.84534
   R36        2.07982  -0.00001   0.00015  -0.00005   0.00010   2.07992
   R37        2.07989  -0.00002  -0.00010  -0.00002  -0.00013   2.07976
   R38        2.62023  -0.00009  -0.00044   0.00028  -0.00027   2.61996
   R39        2.65599   0.00007  -0.00041   0.00001  -0.00038   2.65561
   R40        2.64273   0.00009   0.00057  -0.00004   0.00044   2.64317
   R41        2.03367  -0.00001  -0.00013  -0.00006  -0.00018   2.03349
   R42        2.59655  -0.00010  -0.00052   0.00007  -0.00040   2.59614
   R43        1.91280   0.00001  -0.00001   0.00002   0.00001   1.91281
   R44        2.52711   0.00006   0.00041  -0.00013   0.00029   2.52740
   R45        2.03623   0.00001  -0.00005  -0.00008  -0.00013   2.03610
   R46        3.76845  -0.00005  -0.00295   0.00171  -0.00132   3.76713
   R47        1.85302  -0.00006  -0.00076  -0.00045  -0.00134   1.85168
   R48        2.63077  -0.00013  -0.02247  -0.00056  -0.02308   2.60768
   R49        3.61472   0.00021   0.00173   0.00091   0.00257   3.61729
   R50        2.39227  -0.00014  -0.00108  -0.00044  -0.00147   2.39079
   R51        2.58904   0.00016   0.00156   0.00052   0.00208   2.59113
   R52        2.86881   0.00005   0.00019  -0.00002   0.00017   2.86899
   R53        4.51929   0.00009   0.01744   0.01841   0.03585   4.55514
   R54        2.76180   0.00021   0.00045  -0.00012   0.00028   2.76208
   R55        1.91403  -0.00001  -0.00010  -0.00005  -0.00015   1.91388
   R56        2.89756   0.00010   0.00089   0.00002   0.00097   2.89853
   R57        2.07594   0.00003  -0.00134  -0.00030  -0.00165   2.07429
   R58        2.07103  -0.00002  -0.00009  -0.00003  -0.00012   2.07091
   R59        2.41589  -0.00039  -0.00005   0.00038   0.00039   2.41628
   R60        2.55504   0.00021  -0.00121  -0.00021  -0.00142   2.55362
   R61        4.96881  -0.00013  -0.07240  -0.04662  -0.11906   4.84975
   R62        1.91614  -0.00001   0.00007   0.00005   0.00012   1.91626
   R63        2.78749   0.00000   0.00048   0.00016   0.00063   2.78812
   R64        2.06647   0.00002  -0.00007   0.00003  -0.00004   2.06644
   R65        2.06930  -0.00004  -0.00017  -0.00006  -0.00023   2.06907
   R66        2.07063   0.00003   0.00018  -0.00005   0.00012   2.07075
   R67        2.07193  -0.00001  -0.00010   0.00003  -0.00007   2.07186
   R68        2.06874   0.00001   0.00010  -0.00003   0.00007   2.06880
   R69        2.06939  -0.00001   0.00000   0.00000   0.00000   2.06939
   R70        2.08179  -0.00001  -0.00019  -0.00007  -0.00026   2.08153
   R71        2.07514   0.00000  -0.00011   0.00000  -0.00012   2.07503
   R72        2.92445  -0.00005   0.00093   0.00047   0.00140   2.92585
   R73        2.91696   0.00004  -0.00008  -0.00003  -0.00011   2.91685
   R74        2.07989  -0.00005  -0.00014  -0.00012  -0.00025   2.07964
   R75        2.06927   0.00005   0.00007  -0.00012  -0.00006   2.06921
   R76        2.88207   0.00007  -0.00068   0.00036  -0.00032   2.88175
   R77        2.40623  -0.00044  -0.00087  -0.00081  -0.00168   2.40455
   R78        4.09211   0.00059   0.00730   0.00600   0.01330   4.10540
   R79        2.56629   0.00005   0.00178   0.00052   0.00230   2.56859
   R80        1.90976  -0.00003  -0.00009  -0.00010  -0.00019   1.90957
   R81        1.93899  -0.00024  -0.00077  -0.00049  -0.00127   1.93772
   R82        2.07477  -0.00003  -0.00009  -0.00010  -0.00019   2.07458
   R83        2.07276   0.00001  -0.00005   0.00008   0.00003   2.07278
   R84        2.07519   0.00000   0.00005  -0.00006  -0.00002   2.07517
    A1        1.93285  -0.00009  -0.00088  -0.00022  -0.00110   1.93175
    A2        1.93930   0.00000  -0.00026   0.00002  -0.00025   1.93905
    A3        1.93592   0.00008   0.00060   0.00031   0.00086   1.93678
    A4        1.89421   0.00005   0.00035   0.00006   0.00046   1.89467
    A5        1.88124   0.00000   0.00022  -0.00001   0.00022   1.88146
    A6        1.87824  -0.00003   0.00001  -0.00016  -0.00016   1.87808
    A7        1.97715  -0.00022  -0.00220   0.00001  -0.00233   1.97482
    A8        1.91015   0.00008   0.00080  -0.00005   0.00081   1.91096
    A9        1.90822   0.00004  -0.00022  -0.00003  -0.00021   1.90801
   A10        1.89427   0.00008   0.00072   0.00009   0.00085   1.89512
   A11        1.90016   0.00007   0.00086   0.00005   0.00095   1.90111
   A12        1.87089  -0.00004   0.00015  -0.00007   0.00007   1.87095
   A13        1.99365  -0.00022  -0.00050   0.00052  -0.00011   1.99354
   A14        1.94332   0.00006  -0.00112   0.00008  -0.00104   1.94228
   A15        1.92309   0.00004   0.00277  -0.00032   0.00252   1.92560
   A16        1.88869   0.00006  -0.00152   0.00009  -0.00139   1.88730
   A17        1.85738   0.00009   0.00107  -0.00024   0.00088   1.85826
   A18        1.85032  -0.00002  -0.00067  -0.00020  -0.00088   1.84944
   A19        2.16948  -0.00008  -0.00077  -0.00003  -0.00083   2.16866
   A20        1.97779   0.00015   0.00037  -0.00053  -0.00017   1.97763
   A21        2.13557  -0.00007   0.00037   0.00048   0.00089   2.13645
   A22        1.69508   0.00000  -0.01391  -0.01039  -0.02437   1.67071
   A23        1.95565   0.00001   0.00414   0.00508   0.00909   1.96474
   A24        1.94155   0.00000   0.00064   0.00028   0.00092   1.94246
   A25        1.92240  -0.00001  -0.00019  -0.00015  -0.00031   1.92209
   A26        1.93841   0.00001  -0.00022  -0.00018  -0.00038   1.93804
   A27        1.88783   0.00000   0.00035  -0.00016   0.00018   1.88801
   A28        1.88710  -0.00001  -0.00125  -0.00010  -0.00138   1.88573
   A29        1.88473   0.00000   0.00066   0.00031   0.00097   1.88570
   A30        1.96241   0.00004   0.00116   0.00019   0.00139   1.96380
   A31        1.90386   0.00001   0.00067  -0.00057   0.00009   1.90395
   A32        1.91054   0.00000  -0.00044   0.00048   0.00002   1.91056
   A33        1.90876  -0.00002  -0.00048   0.00007  -0.00042   1.90833
   A34        1.91735  -0.00005  -0.00079  -0.00015  -0.00095   1.91640
   A35        1.85794   0.00002  -0.00018  -0.00004  -0.00021   1.85773
   A36        2.29932   0.00037   0.00143  -0.00027   0.00124   2.30056
   A37        2.15187  -0.00035  -0.00203   0.00022  -0.00188   2.14999
   A38        1.83158  -0.00002   0.00060   0.00004   0.00064   1.83222
   A39        1.90941   0.00006  -0.00084  -0.00006  -0.00090   1.90851
   A40        2.25579   0.00003  -0.00095   0.00010  -0.00087   2.25492
   A41        2.11733  -0.00009   0.00170  -0.00010   0.00159   2.11892
   A42        1.90031  -0.00004   0.00016  -0.00010   0.00006   1.90038
   A43        2.18940  -0.00002   0.00009  -0.00006   0.00003   2.18943
   A44        2.19332   0.00006  -0.00020   0.00013  -0.00008   2.19325
   A45        1.90998   0.00003  -0.00006  -0.00012  -0.00012   1.90987
   A46        2.18402  -0.00003  -0.00034  -0.00004  -0.00041   2.18361
   A47        2.18878  -0.00001   0.00044   0.00013   0.00054   2.18932
   A48        1.87345  -0.00004   0.00014   0.00024   0.00032   1.87377
   A49        2.13379  -0.00009  -0.00614  -0.00167  -0.00784   2.12595
   A50        2.26175   0.00014   0.00869   0.00305   0.01149   2.27323
   A51        1.94164  -0.00003   0.00041  -0.00062  -0.00021   1.94143
   A52        1.94110   0.00000  -0.00044   0.00010  -0.00030   1.94080
   A53        1.92279   0.00002   0.00043   0.00009   0.00047   1.92326
   A54        1.89081   0.00001  -0.00034   0.00022  -0.00007   1.89073
   A55        1.88278   0.00001   0.00053   0.00029   0.00077   1.88354
   A56        1.88268  -0.00001  -0.00060  -0.00005  -0.00065   1.88203
   A57        1.97217  -0.00007   0.00047   0.00017   0.00046   1.97264
   A58        1.90418   0.00002  -0.00048  -0.00001  -0.00048   1.90371
   A59        1.90506   0.00004   0.00069  -0.00026   0.00053   1.90558
   A60        1.91049   0.00002  -0.00092   0.00046  -0.00041   1.91008
   A61        1.91177   0.00000   0.00009  -0.00039  -0.00025   1.91152
   A62        1.85658   0.00000   0.00013   0.00002   0.00013   1.85670
   A63        2.31237   0.00018   0.00186   0.00023   0.00191   2.31428
   A64        2.14173  -0.00013  -0.00195  -0.00020  -0.00200   2.13972
   A65        1.82908  -0.00005   0.00008  -0.00003   0.00007   1.82915
   A66        1.91055   0.00013   0.00007   0.00018   0.00027   1.91082
   A67        2.25415  -0.00002  -0.00054  -0.00014  -0.00069   2.25346
   A68        2.11842  -0.00011   0.00047  -0.00005   0.00041   2.11883
   A69        1.90137  -0.00003   0.00023  -0.00028  -0.00007   1.90130
   A70        2.18976  -0.00002   0.00054  -0.00011   0.00045   2.19021
   A71        2.19198   0.00005  -0.00080   0.00039  -0.00040   2.19158
   A72        1.90819   0.00014   0.00007   0.00047   0.00049   1.90868
   A73        2.19105   0.00002   0.00020  -0.00038  -0.00017   2.19088
   A74        2.18381  -0.00016  -0.00017  -0.00008  -0.00024   2.18358
   A75        1.87558  -0.00019  -0.00045  -0.00034  -0.00076   1.87482
   A76        2.20492  -0.00010   0.00267   0.00108   0.00352   2.20844
   A77        2.20155   0.00029  -0.00207  -0.00078  -0.00266   2.19889
   A78        1.79399  -0.00004   0.01553   0.00716   0.02286   1.81685
   A79        1.93422   0.00025  -0.00147  -0.00248  -0.00357   1.93065
   A80        2.02691   0.00027   0.00352  -0.00009   0.00288   2.02979
   A81        1.84049  -0.00014  -0.03764  -0.02237  -0.06063   1.77986
   A82        2.12529  -0.00001  -0.00017  -0.00135  -0.00152   2.12377
   A83        2.11946   0.00005   0.00095   0.00092   0.00187   2.12133
   A84        2.03829  -0.00004  -0.00072   0.00034  -0.00037   2.03792
   A85        2.31572  -0.00008  -0.01080  -0.00846  -0.01925   2.29647
   A86        2.13448   0.00011  -0.00102  -0.00076  -0.00186   2.13262
   A87        2.07508  -0.00006   0.00025   0.00060   0.00091   2.07599
   A88        2.07301  -0.00006   0.00028   0.00014   0.00049   2.07350
   A89        1.99473   0.00010  -0.00005   0.00006  -0.00001   1.99472
   A90        1.90135  -0.00001  -0.00121  -0.00021  -0.00146   1.89989
   A91        1.90487  -0.00003  -0.00038  -0.00008  -0.00041   1.90446
   A92        1.81435  -0.00006   0.00116   0.00101   0.00219   1.81654
   A93        1.94011  -0.00003   0.00020  -0.00053  -0.00034   1.93976
   A94        1.90489   0.00004   0.00033  -0.00021   0.00011   1.90500
   A95        2.11256  -0.00001  -0.00091  -0.00007  -0.00089   2.11167
   A96        2.01890  -0.00003   0.00000  -0.00024  -0.00029   2.01861
   A97        2.15014   0.00004   0.00110   0.00020   0.00126   2.15140
   A98        1.90256   0.00018   0.01456   0.00664   0.02122   1.92378
   A99        2.06086   0.00004  -0.00101  -0.00022  -0.00121   2.05964
   A100       2.16301  -0.00008   0.00054   0.00059   0.00114   2.16416
   A101       2.04846   0.00003  -0.00054  -0.00035  -0.00089   2.04757
   A102       1.89663   0.00001   0.00014  -0.00043  -0.00030   1.89633
   A103       1.91781  -0.00002  -0.00132   0.00016  -0.00116   1.91665
   A104       1.92175  -0.00003   0.00009   0.00034   0.00044   1.92219
   A105       1.89583  -0.00002  -0.00090  -0.00030  -0.00120   1.89464
   A106       1.90890   0.00007   0.00295   0.00029   0.00324   1.91215
   A107       1.92249  -0.00001  -0.00094  -0.00008  -0.00102   1.92148
   A108       1.90278   0.00000   0.00012   0.00031   0.00043   1.90321
   A109       1.90690   0.00000  -0.00078  -0.00044  -0.00122   1.90569
   A110       1.97707   0.00000   0.00031   0.00017   0.00048   1.97755
   A111       1.87421  -0.00001   0.00015  -0.00011   0.00003   1.87424
   A112       1.89346   0.00002   0.00053  -0.00003   0.00049   1.89395
   A113       1.90666  -0.00001  -0.00032   0.00009  -0.00023   1.90642
   A114       1.83916   0.00000   0.00112  -0.00002   0.00110   1.84026
   A115       1.93300   0.00002   0.00001   0.00008   0.00009   1.93309
   A116       1.92128  -0.00006  -0.00006  -0.00071  -0.00077   1.92052
   A117       1.87787   0.00000   0.00114  -0.00034   0.00080   1.87867
   A118       1.90581  -0.00003   0.00100  -0.00028   0.00072   1.90653
   A119       1.98061   0.00006  -0.00285   0.00117  -0.00168   1.97893
   A120       1.91972  -0.00003   0.00162  -0.00085   0.00077   1.92049
   A121       1.92293  -0.00002  -0.00013  -0.00013  -0.00027   1.92266
   A122       2.03352   0.00012  -0.00407  -0.00057  -0.00464   2.02888
   A123       1.86021   0.00001   0.00096   0.00055   0.00151   1.86172
   A124       1.85984  -0.00002   0.00214   0.00146   0.00361   1.86344
   A125       1.85879  -0.00007  -0.00011  -0.00031  -0.00043   1.85836
   A126       2.36764   0.00061   0.00791   0.00124   0.00914   2.37679
   A127       2.08970   0.00031   0.00283   0.00168   0.00450   2.09420
   A128       2.07353   0.00015  -0.00119  -0.00025  -0.00145   2.07208
   A129       2.11962  -0.00046  -0.00147  -0.00147  -0.00294   2.11667
   A130       2.10205   0.00013   0.00061   0.00094   0.00155   2.10360
   A131       2.08456  -0.00026  -0.00346  -0.00261  -0.00607   2.07849
   A132       2.08969   0.00013   0.00345   0.00147   0.00492   2.09461
   A133       1.93074   0.00003  -0.00002   0.00046   0.00044   1.93118
   A134       1.93576   0.00000   0.00031  -0.00038  -0.00007   1.93569
   A135       1.94742   0.00000  -0.00070  -0.00014  -0.00083   1.94658
   A136       1.88188  -0.00002   0.00019  -0.00015   0.00004   1.88192
   A137       1.88210   0.00000   0.00028   0.00025   0.00054   1.88264
   A138       1.88354   0.00000  -0.00004  -0.00005  -0.00008   1.88345
   A139       1.74039   0.00009  -0.00230  -0.00121  -0.00359   1.73680
   A140       1.60920  -0.00015  -0.00688  -0.00351  -0.01035   1.59884
   A141       1.56209  -0.00002  -0.00250  -0.00368  -0.00614   1.55595
   A142       1.70667   0.00011  -0.00030  -0.00069  -0.00092   1.70575
   A143       2.93169   0.00005   0.00909   0.00449   0.01365   2.94534
   A144       1.46199   0.00011  -0.00611  -0.00130  -0.00742   1.45457
   A145       1.53761   0.00009   0.00980   0.00247   0.01237   1.54998
   A146       1.52693   0.00005  -0.00446  -0.00034  -0.00477   1.52215
   A147       1.65462  -0.00010   0.00682   0.00063   0.00749   1.66210
   A148       1.39414  -0.00004  -0.00073   0.00197   0.00123   1.39537
   A149       1.61495  -0.00007   0.00546   0.00253   0.00798   1.62293
   A150       1.43537   0.00018   0.00573   0.00417   0.00991   1.44528
   A151       1.59913  -0.00027  -0.00030   0.00071   0.00050   1.59964
   A152       3.07378   0.00016   0.01817   0.00891   0.02659   3.10037
   A153       3.27800   0.00018   0.00750   0.00126   0.00877   3.28678
   A154       3.26876   0.00009  -0.00280  -0.00437  -0.00706   3.26169
   A155       3.21348  -0.00011   0.00133   0.00175   0.00278   3.21626
   A156       3.30184  -0.00016  -0.00154  -0.00012  -0.00157   3.30027
   A157       3.27499  -0.00018   0.01138   0.00255   0.01398   3.28897
    D1        1.07007  -0.00002   0.00242  -0.00235   0.00009   1.07016
    D2       -3.09678  -0.00001   0.00243  -0.00227   0.00018  -3.09660
    D3       -1.05241   0.00001   0.00296  -0.00240   0.00060  -1.05181
    D4       -1.03654  -0.00001   0.00275  -0.00229   0.00041  -1.03613
    D5        1.07979   0.00000   0.00276  -0.00220   0.00050   1.08029
    D6        3.12416   0.00002   0.00328  -0.00234   0.00093   3.12508
    D7       -3.12506  -0.00002   0.00251  -0.00231   0.00021  -3.12485
    D8       -1.00873  -0.00001   0.00252  -0.00222   0.00030  -1.00843
    D9        1.03564   0.00001   0.00305  -0.00235   0.00072   1.03636
   D10       -1.23829   0.00005   0.00436  -0.00111   0.00329  -1.23500
   D11        0.90751   0.00001   0.00107  -0.00053   0.00054   0.90805
   D12        2.95546   0.00005   0.00130  -0.00092   0.00040   2.95586
   D13        2.91965   0.00003   0.00428  -0.00111   0.00320   2.92285
   D14       -1.21773   0.00000   0.00099  -0.00053   0.00045  -1.21728
   D15        0.83022   0.00003   0.00122  -0.00092   0.00031   0.83053
   D16        0.88871   0.00000   0.00323  -0.00111   0.00214   0.89085
   D17        3.03451  -0.00004  -0.00005  -0.00053  -0.00061   3.03390
   D18       -1.20072   0.00000   0.00017  -0.00092  -0.00075  -1.20148
   D19       -0.31470  -0.00005  -0.00772   0.00528  -0.00241  -0.31712
   D20        2.85452  -0.00001  -0.00669   0.00846   0.00157   2.85610
   D21       -2.48987  -0.00002  -0.00473   0.00473   0.00010  -2.48978
   D22        0.67935   0.00002  -0.00370   0.00791   0.00408   0.68344
   D23        1.81125  -0.00007  -0.00378   0.00503   0.00133   1.81257
   D24       -1.30271  -0.00003  -0.00276   0.00821   0.00531  -1.29740
   D25       -2.89809  -0.00001   0.01048   0.01551   0.02587  -2.87222
   D26        0.21346  -0.00004   0.00936   0.01203   0.02152   0.23498
   D27        3.04345   0.00002  -0.00193  -0.00740  -0.00948   3.03397
   D28       -0.07112   0.00006  -0.00090  -0.00428  -0.00555  -0.07667
   D29       -0.44192  -0.00018  -0.03283  -0.03101  -0.06343  -0.50535
   D30       -0.27939  -0.00028  -0.03818  -0.02819  -0.06769  -0.34708
   D31        1.82776   0.00017  -0.02314  -0.02439  -0.04780   1.77995
   D32       -1.01862  -0.00002   0.00177   0.00092   0.00269  -1.01593
   D33        1.10188   0.00000   0.00239   0.00074   0.00314   1.10502
   D34        3.12842   0.00002   0.00231   0.00064   0.00295   3.13137
   D35       -3.11172  -0.00002   0.00104   0.00104   0.00208  -3.10963
   D36       -0.99121   0.00000   0.00166   0.00086   0.00253  -0.98869
   D37        1.03533   0.00002   0.00158   0.00076   0.00234   1.03767
   D38        1.08427  -0.00002   0.00047   0.00086   0.00131   1.08558
   D39       -3.07842   0.00000   0.00109   0.00067   0.00176  -3.07666
   D40       -1.05187   0.00002   0.00101   0.00057   0.00157  -1.05031
   D41        0.07582  -0.00002   0.02460   0.01502   0.03965   0.11547
   D42       -3.10166   0.00001   0.02520   0.01460   0.03981  -3.06185
   D43       -2.04189  -0.00005   0.02332   0.01557   0.03890  -2.00298
   D44        1.06382  -0.00002   0.02392   0.01515   0.03906   1.10289
   D45        2.20811  -0.00003   0.02427   0.01567   0.03995   2.24806
   D46       -0.96937   0.00000   0.02487   0.01525   0.04011  -0.92926
   D47        3.11023   0.00004   0.00222  -0.00264  -0.00042   3.10981
   D48        0.00802   0.00005   0.00526  -0.00075   0.00454   0.01256
   D49       -0.00032   0.00002   0.00173  -0.00228  -0.00051  -0.00083
   D50       -3.10253   0.00003   0.00477  -0.00039   0.00445  -3.09808
   D51       -3.10839  -0.00006  -0.00219   0.00213  -0.00009  -3.10848
   D52        0.01533  -0.00004   0.00041   0.00060   0.00100   0.01633
   D53        0.00550  -0.00003  -0.00172   0.00180   0.00005   0.00555
   D54        3.12921  -0.00001   0.00087   0.00027   0.00115   3.13036
   D55       -0.00507  -0.00001  -0.00113   0.00195   0.00080  -0.00427
   D56       -2.98230  -0.00008  -0.01750  -0.00768  -0.02496  -3.00726
   D57        3.10082  -0.00002  -0.00394   0.00025  -0.00377   3.09706
   D58        0.12360  -0.00009  -0.02031  -0.00939  -0.02952   0.09408
   D59       -0.00895   0.00002   0.00109  -0.00065   0.00045  -0.00850
   D60        3.10333   0.00001   0.00267  -0.00164   0.00110   3.10443
   D61       -3.13261   0.00000  -0.00152   0.00089  -0.00065  -3.13327
   D62       -0.02033  -0.00001   0.00007  -0.00010  -0.00001  -0.02034
   D63        0.00855  -0.00001   0.00002  -0.00078  -0.00076   0.00779
   D64        2.96961   0.00004   0.01595   0.00917   0.02533   2.99494
   D65       -3.10364   0.00001  -0.00156   0.00022  -0.00139  -3.10502
   D66       -0.14258   0.00005   0.01437   0.01017   0.02470  -0.11788
   D67       -2.13750   0.00012  -0.00691  -0.00418  -0.01109  -2.14859
   D68        1.03244   0.00011  -0.00723  -0.00277  -0.01000   1.02244
   D69        2.68679   0.00001  -0.00042  -0.00226  -0.00262   2.68417
   D70       -0.58820   0.00020  -0.01179  -0.00480  -0.01660  -0.60480
   D71        1.20818   0.00005  -0.02581  -0.01570  -0.04153   1.16665
   D72       -1.90506   0.00005  -0.02613  -0.01429  -0.04044  -1.94551
   D73       -0.25072  -0.00005  -0.01932  -0.01378  -0.03306  -0.28378
   D74        2.75748   0.00013  -0.03069  -0.01632  -0.04704   2.71044
   D75       -1.05968   0.00001   0.00398   0.00241   0.00631  -1.05337
   D76        3.09406   0.00002   0.00517   0.00172   0.00686   3.10093
   D77        1.07203  -0.00001   0.00491   0.00185   0.00668   1.07871
   D78        1.04980   0.00000   0.00352   0.00234   0.00587   1.05567
   D79       -1.07963   0.00001   0.00472   0.00165   0.00642  -1.07322
   D80       -3.10167  -0.00002   0.00445   0.00177   0.00624  -3.09543
   D81        3.13642   0.00001   0.00277   0.00239   0.00518  -3.14159
   D82        1.00698   0.00002   0.00397   0.00170   0.00572   1.01271
   D83       -1.01506  -0.00001   0.00370   0.00183   0.00555  -1.00951
   D84       -0.01754   0.00002  -0.02306  -0.01196  -0.03497  -0.05250
   D85        3.12877   0.00001  -0.01837  -0.01135  -0.02965   3.09912
   D86        2.10836   0.00001  -0.02402  -0.01153  -0.03555   2.07280
   D87       -1.02852   0.00000  -0.01933  -0.01092  -0.03024  -1.05876
   D88       -2.14548   0.00002  -0.02433  -0.01146  -0.03578  -2.18125
   D89        1.00083   0.00001  -0.01964  -0.01085  -0.03046   0.97037
   D90       -3.13908   0.00004   0.00474  -0.00085   0.00396  -3.13512
   D91       -0.00969   0.00000   0.00427  -0.00113   0.00315  -0.00654
   D92       -0.00159   0.00005   0.00066  -0.00138  -0.00068  -0.00227
   D93        3.12780   0.00001   0.00019  -0.00166  -0.00148   3.12631
   D94        3.13770  -0.00005  -0.00446   0.00033  -0.00416   3.13354
   D95        0.00868   0.00001  -0.00280   0.00034  -0.00246   0.00622
   D96       -0.00030  -0.00006  -0.00088   0.00080  -0.00012  -0.00042
   D97       -3.12931   0.00000   0.00078   0.00080   0.00158  -3.12774
   D98        0.00295  -0.00003  -0.00019   0.00148   0.00125   0.00420
   D99        3.09571  -0.00002   0.00296   0.00055   0.00346   3.09917
   D100      -3.12756   0.00001   0.00024   0.00174   0.00199  -3.12557
   D101      -0.03480   0.00002   0.00339   0.00081   0.00420  -0.03060
   D102       0.00216   0.00004   0.00080   0.00009   0.00092   0.00308
   D103      -3.12290   0.00003  -0.00513  -0.00020  -0.00530  -3.12820
   D104       3.13116  -0.00002  -0.00085   0.00009  -0.00078   3.13038
   D105       0.00610  -0.00003  -0.00678  -0.00021  -0.00699  -0.00090
   D106      -0.00311  -0.00001  -0.00038  -0.00095  -0.00132  -0.00442
   D107      -3.09598   0.00000  -0.00370  -0.00009  -0.00373  -3.09972
   D108       3.12204   0.00001   0.00553  -0.00066   0.00487   3.12691
   D109       0.02917   0.00001   0.00220   0.00020   0.00245   0.03161
   D110       0.35945  -0.00001  -0.01719  -0.00153  -0.01864   0.34081
   D111      -2.91851  -0.00002  -0.02253  -0.01124  -0.03374  -2.95225
   D112       1.90266  -0.00002  -0.02050  -0.00537  -0.02577   1.87688
   D113      -2.94238   0.00015  -0.01565  -0.00141  -0.01707  -2.95945
   D114      -1.34175  -0.00013  -0.01623  -0.00080  -0.01701  -1.35876
   D115      -2.83983  -0.00001  -0.01338  -0.00260  -0.01593  -2.85577
   D116       0.16539  -0.00002  -0.01872  -0.01232  -0.03103   0.13436
   D117      -1.29663  -0.00003  -0.01669  -0.00644  -0.02307  -1.31969
   D118       0.14152   0.00014  -0.01184  -0.00248  -0.01436   0.12715
   D119       1.74215  -0.00013  -0.01242  -0.00187  -0.01430   1.72785
   D120       0.26399   0.00019   0.02202   0.01975   0.04109   0.30508
   D121      -1.91277  -0.00024   0.00897   0.01675   0.02518  -1.88759
   D122       0.02208   0.00023   0.03790   0.02034   0.05800   0.08008
   D123      -2.98501   0.00024   0.04321   0.02993   0.07292  -2.91208
   D124      -1.54320   0.00027   0.04072   0.02430   0.06483  -1.47837
   D125      -2.96077   0.00007   0.03624   0.01994   0.05600  -2.90477
   D126       1.73069   0.00033   0.03749   0.01959   0.05685   1.78754
   D127      -2.01589  -0.00008   0.01575   0.01292   0.02881  -1.98708
   D128       1.26021  -0.00008   0.02106   0.02251   0.04374   1.30395
   D129       2.70201  -0.00005   0.01856   0.01689   0.03565   2.73766
   D130       1.28444  -0.00025   0.01408   0.01252   0.02682   1.31126
   D131      -0.30728   0.00001   0.01533   0.01217   0.02766  -0.27961
   D132       0.85769  -0.00016   0.00747   0.00446   0.01176   0.86945
   D133      -2.30299  -0.00013   0.01113  -0.00070   0.01026  -2.29273
   D134       0.08915   0.00005   0.00704  -0.00381   0.00315   0.09230
   D135      -3.09059  -0.00003  -0.00474  -0.00433  -0.00914  -3.09972
   D136      -3.03420   0.00002   0.00353   0.00112   0.00456  -3.02964
   D137       0.06925  -0.00005  -0.00826   0.00060  -0.00773   0.06152
   D138      -1.15150   0.00001   0.00624   0.00356   0.00980  -1.14170
   D139       0.89190   0.00000   0.00604   0.00336   0.00940   0.90130
   D140       3.02171  -0.00002   0.00528   0.00327   0.00855   3.03026
   D141       1.97192   0.00003   0.00972  -0.00137   0.00836   1.98028
   D142      -2.26787   0.00003   0.00952  -0.00157   0.00796  -2.25991
   D143      -0.13806   0.00001   0.00876  -0.00166   0.00710  -0.13096
   D144       3.14086   0.00008  -0.00771  -0.00255  -0.01038   3.13048
   D145       1.39848  -0.00001  -0.00590  -0.00177  -0.00771   1.39077
   D146      -1.53372  -0.00007  -0.01490  -0.00638  -0.02137  -1.55510
   D147      -0.15352  -0.00007  -0.01606  -0.00401  -0.02012  -0.17363
   D148      -1.58953   0.00000   0.00282   0.00158   0.00439  -1.58514
   D149       0.43084  -0.00002   0.00343   0.00273   0.00614   0.43698
   D150       2.50922   0.00000   0.00289   0.00230   0.00518   2.51440
   D151       1.59017   0.00008   0.01460   0.00209   0.01665   1.60682
   D152      -2.67265   0.00005   0.01521   0.00324   0.01840  -2.65425
   D153      -0.59427   0.00008   0.01467   0.00281   0.01744  -0.57682
   D154       0.70784   0.00002  -0.00453   0.00609   0.00149   0.70932
   D155      -2.49246  -0.00003  -0.00099   0.00411   0.00305  -2.48941
   D156      -1.36255   0.00002  -0.00378   0.00566   0.00185  -1.36069
   D157       1.72035  -0.00003  -0.00024   0.00369   0.00342   1.72376
   D158       2.87354   0.00002  -0.00491   0.00559   0.00065   2.87419
   D159      -0.32675  -0.00003  -0.00137   0.00362   0.00221  -0.32454
   D160       0.95169  -0.00020   0.00771  -0.00023   0.00734   0.95903
   D161      -2.12668  -0.00015   0.00394   0.00191   0.00572  -2.12096
   D162       0.01653  -0.00002  -0.00976  -0.00005  -0.00981   0.00673
   D163      -2.96278   0.00005  -0.00259  -0.00019  -0.00278  -2.96556
   D164       3.09802  -0.00007  -0.00621  -0.00208  -0.00829   3.08974
   D165       0.11871  -0.00001   0.00096  -0.00222  -0.00126   0.11745
   D166      -2.63459   0.00001   0.01431   0.00423   0.01842  -2.61617
   D167       0.51206  -0.00003   0.01273   0.00204   0.01480   0.52685
   D168      -1.16912   0.00010   0.00670   0.00251   0.00922  -1.15990
   D169       2.12265  -0.00005   0.01839   0.00452   0.02284   2.14550
   D170      -2.96919   0.00003   0.01664  -0.00765   0.00899  -2.96019
   D171      -0.89701  -0.00001   0.01486  -0.00817   0.00669  -0.89032
   D172       1.22358  -0.00005   0.01290  -0.00795   0.00495   1.22853
   D173       0.33363   0.00009   0.02381  -0.00780   0.01601   0.34963
   D174       2.40581   0.00006   0.02203  -0.00833   0.01370   2.41951
   D175      -1.75679   0.00001   0.02006  -0.00810   0.01196  -1.74483
   D176       1.06745   0.00002   0.00140  -0.00178  -0.00038   1.06707
   D177       3.11311   0.00001   0.00346  -0.00169   0.00177   3.11488
   D178      -1.05072   0.00000   0.00020  -0.00263  -0.00242  -1.05314
   D179      -0.93418   0.00001  -0.00058  -0.00160  -0.00218  -0.93636
   D180       1.11149   0.00000   0.00149  -0.00152  -0.00004   1.11145
   D181      -3.05234  -0.00002  -0.00177  -0.00245  -0.00422  -3.05657
   D182      -3.04459   0.00001  -0.00083  -0.00176  -0.00259  -3.04718
   D183      -0.99893   0.00000   0.00123  -0.00168  -0.00044  -0.99937
   D184       1.12043  -0.00002  -0.00202  -0.00261  -0.00463   1.11580
   D185      -3.07957   0.00004  -0.00194   0.00296   0.00102  -3.07855
   D186      -0.99220   0.00003  -0.00152   0.00283   0.00131  -0.99089
   D187       1.10832   0.00002  -0.00183   0.00242   0.00060   1.10892
   D188      -1.06848  -0.00001  -0.00006   0.00239   0.00233  -1.06615
   D189       1.01889  -0.00001   0.00036   0.00226   0.00262   1.02151
   D190       3.11941  -0.00002   0.00005   0.00185   0.00190   3.12131
   D191       1.02614   0.00001   0.00022   0.00253   0.00275   1.02889
   D192       3.11351   0.00001   0.00064   0.00240   0.00304   3.11655
   D193      -1.06916   0.00000   0.00034   0.00199   0.00233  -1.06683
   D194      -2.52858   0.00000   0.03002   0.01406   0.04409  -2.48449
   D195       0.64062   0.00000   0.02361   0.01562   0.03922   0.67984
   D196       1.60510  -0.00002   0.02898   0.01441   0.04340   1.64850
   D197      -1.50888  -0.00002   0.02257   0.01597   0.03853  -1.47035
   D198      -0.37570   0.00001   0.02697   0.01326   0.04024  -0.33546
   D199       2.79350   0.00001   0.02056   0.01482   0.03538   2.82887
   D200      -3.13460   0.00003  -0.00203  -0.00307  -0.00510  -3.13970
   D201      -0.02136   0.00004   0.00457  -0.00465  -0.00008  -0.02144
   D202      -3.08620  -0.00007  -0.01717   0.00449  -0.01265  -3.09885
   D203      -1.35014   0.00003  -0.02004   0.00324  -0.01688  -1.36702
   D204       1.58135   0.00009  -0.01092   0.00772  -0.00324   1.57810
   D205       0.18618   0.00014  -0.01042   0.00567  -0.00466   0.18152
   D206      -0.01563   0.00002   0.00260  -0.00064   0.00194  -0.01369
   D207       2.99982   0.00001   0.00827  -0.00230   0.00597   3.00579
   D208      -3.12912   0.00001  -0.00401   0.00089  -0.00311  -3.13223
   D209      -0.11367   0.00000   0.00166  -0.00076   0.00091  -0.11276
         Item               Value     Threshold  Converged?
 Maximum Force            0.000610     0.000450     NO 
 RMS     Force            0.000103     0.000300     YES
 Maximum Displacement     0.257150     0.001800     NO 
 RMS     Displacement     0.066206     0.001200     NO 
 Predicted change in Energy=-7.220144D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.877795    0.936962    1.125521
      2          6           0       -6.183761   -0.050622   -0.019976
      3          6           0       -5.147316   -1.184597   -0.135000
      4          6           0       -3.784284   -0.736217   -0.649433
      5          8           0       -3.578724    0.342766   -1.261623
      6          8           0       -2.798680   -1.640234   -0.417457
      7          6           0       -2.993172    4.327354   -2.022066
      8          6           0       -1.680950    4.418178   -2.830374
      9          6           0       -0.674025    3.379580   -2.413567
     10          6           0       -0.760016    2.307992   -1.539127
     11          7           0        0.630417    3.318196   -2.936708
     12          6           0        1.279925    2.237918   -2.387173
     13          7           0        0.460777    1.613465   -1.532708
     14          6           0        4.086611    3.977152    2.238203
     15          6           0        4.471536    2.538225    2.639788
     16          6           0        3.658627    1.490408    1.926797
     17          6           0        2.605608    1.570138    1.028488
     18          7           0        3.875985    0.113372    2.103907
     19          6           0        2.976847   -0.582691    1.332915
     20          7           0        2.199542    0.280552    0.670075
     21          1           0       -4.910325    1.428995    0.964905
     22          1           0       -5.851195    0.421015    2.096672
     23          1           0       -6.645762    1.718577    1.185824
     24          1           0       -7.175826   -0.497347    0.136147
     25          1           0       -6.220098    0.496045   -0.970586
     26          1           0       -4.999672   -1.689174    0.829448
     27          1           0       -5.504011   -1.959642   -0.830757
     28          1           0       -3.455742    3.338570   -2.123626
     29          1           0       -3.708204    5.077440   -2.378339
     30          1           0       -2.812281    4.509955   -0.955588
     31          1           0       -1.908252    4.296723   -3.900659
     32          1           0       -1.248405    5.424033   -2.715908
     33          1           0       -1.601344    1.970428   -0.955969
     34          1           0        1.020079    3.956833   -3.618433
     35          1           0        2.282991    1.928163   -2.630628
     36          1           0        4.238514    4.144171    1.164784
     37          1           0        3.036596    4.187482    2.474806
     38          1           0        4.704401    4.699773    2.782493
     39          1           0        4.345704    2.422380    3.727063
     40          1           0        5.540505    2.378583    2.432287
     41          1           0        2.115723    2.442553    0.632453
     42          1           0        4.573179   -0.298141    2.711490
     43          1           0        2.899697   -1.655880    1.276115
     44          8           0       -0.709209   -0.999415   -1.571404
     45          1           0       -1.029261   -0.380269   -2.260145
     46          1           0       -1.851101   -1.357124   -0.884143
     47          6           0        3.192917   -1.800432   -2.148023
     48          8           0        2.456284   -0.775074   -2.066643
     49          7           0        2.667618   -3.066965   -2.140873
     50          6           0        1.226803   -3.312438   -2.153402
     51          6           0        0.593706   -3.424250   -0.760800
     52          8           0        0.946642   -2.642569    0.187528
     53          7           0       -0.390263   -4.342198   -0.637370
     54          1           0        0.723707   -2.448655   -2.606885
     55          1           0        1.020033   -4.205188   -2.754396
     56          1           0        3.297854   -3.859185   -2.171121
     57          1           0       -0.636135   -4.889578   -1.454809
     58          6           0       -1.266183   -4.458864    0.544151
     59          1           0       -1.839795   -5.386397    0.464032
     60          1           0       -0.658461   -4.502520    1.453870
     61          1           0       -1.952558   -3.605926    0.590526
     62          6           0        4.700625   -1.686382   -2.284947
     63          1           0        4.938024   -1.217008   -3.246915
     64          1           0        5.084856   -1.030378   -1.497207
     65          1           0        5.214655   -2.651911   -2.232861
     66          6           0       -1.740204    0.051657    4.657368
     67          1           0       -1.779623   -1.021399    4.902920
     68          1           0       -2.575421    0.507764    5.205189
     69          6           0       -1.990621    0.278380    3.146373
     70          1           0       -2.990285   -0.089893    2.870437
     71          1           0       -1.976300    1.349179    2.917979
     72          8           0       -0.638596    0.224585    1.133047
     73          6           0       -1.000187   -0.380638    2.192312
     74          7           0       -0.540857   -1.625910    2.485293
     75          1           0       -0.841768   -2.099424    3.325739
     76          1           0        0.028544   -2.123034    1.792406
     77          6           0       -0.412217    0.659932    5.156297
     78          1           0       -0.389546    1.742281    4.974056
     79          1           0       -0.288116    0.498221    6.234060
     80          1           0        0.452051    0.214196    4.646138
     81         29           0        0.685975   -0.194476   -0.537162
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0966631      0.0758748      0.0707439
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5095.7365148836 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33559 LenP2D=  121462.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.45D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999852    0.016489    0.002055   -0.004511 Ang=   1.97 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48857205     A.U. after   19 cycles
            NFock= 19  Conv=0.35D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33559 LenP2D=  121462.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000016651   -0.000034111   -0.000078490
      3        6          -0.000154064    0.000192739    0.000430853
      4        6          -0.000199333   -0.000018683   -0.000622371
      5        8           0.000324251    0.000144801    0.000448788
      6        8          -0.000094638   -0.000099514    0.000118432
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000127146   -0.000093203   -0.000079303
      9        6           0.000371150    0.000089749    0.000210889
     10        6          -0.000307247   -0.000174229    0.000140644
     11        7          -0.000289434    0.000042717   -0.000133995
     12        6           0.000003988    0.000097053   -0.000076692
     13        7           0.000631908   -0.000280652    0.000059627
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000061736    0.000066130    0.000121387
     16        6           0.000124919   -0.000197199    0.000277055
     17        6          -0.000204268    0.000099158   -0.000121870
     18        7          -0.000004993    0.000379328   -0.000083594
     19        6          -0.000154123   -0.000267715   -0.000076410
     20        7          -0.000188006    0.000333102    0.000039629
     21        1          -0.000065176   -0.000048616   -0.000017358
     22        1           0.000039216    0.000019881    0.000034304
     23        1          -0.000039456    0.000003983    0.000014381
     24        1           0.000018407   -0.000005997    0.000021442
     25        1          -0.000002596    0.000044963    0.000008776
     26        1           0.000063388   -0.000027920   -0.000093837
     27        1           0.000035123   -0.000185801   -0.000103703
     28        1          -0.000034155    0.000021976   -0.000038752
     29        1           0.000015808   -0.000017079    0.000011620
     30        1           0.000008509   -0.000044887   -0.000019797
     31        1          -0.000004292   -0.000016996    0.000011157
     32        1          -0.000003644    0.000035378    0.000048292
     33        1          -0.000023113    0.000124432   -0.000141092
     34        1           0.000060590    0.000006576   -0.000032533
     35        1           0.000001818    0.000037644   -0.000025407
     36        1          -0.000045153    0.000031220    0.000006755
     37        1           0.000047247   -0.000019574    0.000003149
     38        1           0.000007120    0.000024808   -0.000025147
     39        1          -0.000036761    0.000002724   -0.000029602
     40        1           0.000004704   -0.000018449   -0.000053091
     41        1           0.000051317    0.000018833   -0.000022678
     42        1          -0.000034363   -0.000078706    0.000048841
     43        1           0.000086799   -0.000000958    0.000040426
     44        8           0.000033593   -0.000885916    0.000331085
     45        1          -0.000456766    0.000414093   -0.000830439
     46        1           0.000414668    0.000336982   -0.000046469
     47        6          -0.000056361    0.000215361   -0.000720891
     48        8           0.000070760   -0.000276154   -0.000087304
     49        7          -0.000126782   -0.000122737    0.000206492
     50        6           0.000040733    0.000120312    0.000044417
     51        6          -0.000332380   -0.000488903   -0.000167645
     52        8           0.000381059    0.000195862    0.000445991
     53        7           0.000165738    0.000376155    0.000036463
     54        1           0.000163648   -0.000172518   -0.000025901
     55        1           0.000008274    0.000025605    0.000046193
     56        1           0.000009599    0.000008547   -0.000012102
     57        1          -0.000017226    0.000073851    0.000051368
     58        6          -0.000119553   -0.000059157    0.000018400
     59        1           0.000082497   -0.000026703   -0.000015663
     60        1           0.000056020    0.000045588   -0.000043749
     61        1           0.000025452   -0.000000710    0.000008663
     62        6           0.000033716    0.000023400    0.000134640
     63        1           0.000062472   -0.000013942    0.000035504
     64        1          -0.000087724   -0.000020590    0.000002584
     65        1           0.000018596   -0.000005613    0.000024235
     66        6           0.000031913   -0.000222297   -0.000381679
     67        1          -0.000008259   -0.000000898    0.000108142
     68        1           0.000012421   -0.000024317    0.000017027
     69        6           0.000065712    0.000195764    0.000150704
     70        1          -0.000009444    0.000007458    0.000128360
     71        1          -0.000007544    0.000008566   -0.000027377
     72        8           0.000800863    0.000786917    0.000372782
     73        6          -0.000376004   -0.000595639   -0.000135188
     74        7          -0.000059764    0.000037468   -0.000195091
     75        1          -0.000033510    0.000119680   -0.000095679
     76        1           0.000034377   -0.000266110    0.000182581
     77        6           0.000049230    0.000083939    0.000076932
     78        1          -0.000014198    0.000008875    0.000028344
     79        1           0.000010827    0.000016037    0.000032703
     80        1          -0.000014186   -0.000014801   -0.000020992
     81       29          -0.000834751   -0.000071242    0.000093744
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000885916 RMS     0.000202558

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000577182 RMS     0.000112242
 Search for a local minimum.
 Step number  25 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   23   24   25
 DE= -1.30D-04 DEPred=-7.22D-05 R= 1.80D+00
 TightC=F SS=  1.41D+00  RLast= 3.77D-01 DXNew= 1.0114D+00 1.1306D+00
 Trust test= 1.80D+00 RLast= 3.77D-01 DXMaxT set to 1.01D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0
 ITU= -1  0 -1  1  0
     Eigenvalues ---    0.00027   0.00198   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00231   0.00237   0.00321   0.00429   0.00510
     Eigenvalues ---    0.00548   0.00567   0.00693   0.00716   0.00817
     Eigenvalues ---    0.00929   0.00983   0.01125   0.01162   0.01257
     Eigenvalues ---    0.01305   0.01326   0.01449   0.01465   0.01486
     Eigenvalues ---    0.01594   0.01622   0.01802   0.01828   0.01839
     Eigenvalues ---    0.01912   0.01984   0.02003   0.02081   0.02120
     Eigenvalues ---    0.02210   0.02279   0.02284   0.02329   0.02510
     Eigenvalues ---    0.02524   0.02625   0.02786   0.02853   0.03116
     Eigenvalues ---    0.03210   0.03302   0.03372   0.03501   0.03726
     Eigenvalues ---    0.03921   0.03967   0.04127   0.04331   0.04604
     Eigenvalues ---    0.04715   0.04728   0.04826   0.05077   0.05162
     Eigenvalues ---    0.05175   0.05380   0.05384   0.05395   0.05407
     Eigenvalues ---    0.05431   0.05453   0.05472   0.05475   0.05526
     Eigenvalues ---    0.05527   0.05972   0.06563   0.06867   0.06964
     Eigenvalues ---    0.07324   0.07486   0.07569   0.07754   0.08013
     Eigenvalues ---    0.08329   0.08447   0.08706   0.09106   0.09368
     Eigenvalues ---    0.09438   0.09677   0.09880   0.09983   0.10118
     Eigenvalues ---    0.10182   0.10759   0.10933   0.11675   0.12161
     Eigenvalues ---    0.12272   0.12388   0.12890   0.12912   0.12926
     Eigenvalues ---    0.13359   0.13478   0.14004   0.14787   0.15434
     Eigenvalues ---    0.15847   0.15885   0.15970   0.15986   0.15991
     Eigenvalues ---    0.15993   0.15995   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16003   0.16004   0.16006
     Eigenvalues ---    0.16012   0.16015   0.16032   0.16044   0.16078
     Eigenvalues ---    0.16095   0.16140   0.16459   0.17067   0.18847
     Eigenvalues ---    0.20231   0.21175   0.21897   0.21945   0.21964
     Eigenvalues ---    0.22035   0.22259   0.22342   0.22757   0.22803
     Eigenvalues ---    0.22962   0.23205   0.23552   0.23734   0.24185
     Eigenvalues ---    0.24654   0.24790   0.24927   0.25064   0.25347
     Eigenvalues ---    0.25507   0.27009   0.27877   0.28027   0.28152
     Eigenvalues ---    0.28165   0.28191   0.28278   0.28383   0.29581
     Eigenvalues ---    0.30126   0.30609   0.30849   0.31699   0.31780
     Eigenvalues ---    0.33514   0.33589   0.33612   0.33624   0.33634
     Eigenvalues ---    0.33635   0.33639   0.33676   0.33752   0.33863
     Eigenvalues ---    0.33900   0.33907   0.33923   0.33949   0.33963
     Eigenvalues ---    0.33992   0.34012   0.34022   0.34034   0.34054
     Eigenvalues ---    0.34067   0.34106   0.34112   0.34150   0.34165
     Eigenvalues ---    0.34172   0.34184   0.34201   0.34276   0.34278
     Eigenvalues ---    0.34361   0.34428   0.35077   0.35264   0.36272
     Eigenvalues ---    0.36317   0.36382   0.36442   0.39543   0.39826
     Eigenvalues ---    0.42515   0.42686   0.43423   0.45294   0.45430
     Eigenvalues ---    0.45460   0.45607   0.45619   0.45796   0.45901
     Eigenvalues ---    0.49211   0.49326   0.49505   0.49715   0.52869
     Eigenvalues ---    0.53164   0.55058   0.55206   0.55504   0.58454
     Eigenvalues ---    0.72257   0.74419   0.75889   0.821511000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22   21
 RFO step:  Lambda=-1.40718405D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.51324   -1.68699    3.88513   -4.64981    1.93842
 Iteration  1 RMS(Cart)=  0.05224869 RMS(Int)=  0.00050564
 Iteration  2 RMS(Cart)=  0.00140453 RMS(Int)=  0.00008767
 Iteration  3 RMS(Cart)=  0.00000222 RMS(Int)=  0.00008767
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00008767
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383  -0.00011   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00004   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00001   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00002   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443  -0.00014   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902  -0.00001   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537  -0.00005   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00013   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00001   0.00000   0.00000   0.00000   4.71564
    R1        2.91600   0.00005   0.00006   0.00002   0.00013   2.91613
    R2        2.07345   0.00008  -0.00005   0.00002  -0.00006   2.07338
    R3        2.07874   0.00004   0.00000   0.00007   0.00005   2.07879
    R4        2.07382  -0.00003   0.00000  -0.00001   0.00002   2.07384
    R5        2.91125   0.00009  -0.00034   0.00025  -0.00012   2.91113
    R6        2.07709   0.00002  -0.00006   0.00001  -0.00005   2.07704
    R7        2.07339  -0.00004   0.00002   0.00000   0.00001   2.07340
    R8        2.88054   0.00007   0.00011   0.00025   0.00033   2.88087
    R9        2.07574  -0.00010   0.00014  -0.00008   0.00006   2.07580
   R10        2.08042  -0.00002  -0.00002  -0.00002  -0.00004   2.08038
   R11        2.37628  -0.00031   0.00040  -0.00026   0.00030   2.37657
   R12        2.56507  -0.00012  -0.00085  -0.00061  -0.00133   2.56375
   R13        5.35149   0.00028   0.06791   0.08014   0.14792   5.49942
   R14        2.06651  -0.00015   0.00431  -0.00092   0.00335   2.06986
   R15        2.91749  -0.00003   0.00006   0.00012   0.00014   2.91764
   R16        2.07180   0.00001  -0.00002  -0.00003  -0.00003   2.07177
   R17        2.07081   0.00002   0.00005   0.00006   0.00010   2.07090
   R18        2.07306  -0.00002  -0.00001  -0.00005  -0.00005   2.07300
   R19        2.84485  -0.00012   0.00020  -0.00043  -0.00022   2.84462
   R20        2.08035  -0.00001   0.00002   0.00005   0.00007   2.08042
   R21        2.08037  -0.00002   0.00007  -0.00001   0.00006   2.08043
   R22        2.61871  -0.00011  -0.00026  -0.00029  -0.00051   2.61820
   R23        2.65842   0.00022   0.00034   0.00040   0.00070   2.65912
   R24        2.65420  -0.00029   0.00101  -0.00036   0.00069   2.65489
   R25        2.03692  -0.00004   0.00037   0.00037   0.00074   2.03766
   R26        2.59853  -0.00006  -0.00019   0.00000  -0.00022   2.59831
   R27        1.91268  -0.00001  -0.00002   0.00000  -0.00002   1.91266
   R28        2.52903   0.00000   0.00000   0.00011   0.00012   2.52915
   R29        2.03649   0.00002   0.00003   0.00002   0.00004   2.03654
   R30        3.92339   0.00006   0.00181  -0.00570  -0.00387   3.91952
   R31        2.91530   0.00010  -0.00014   0.00031   0.00017   2.91546
   R32        2.07285  -0.00001  -0.00001   0.00001   0.00000   2.07285
   R33        2.07246   0.00005   0.00000   0.00016   0.00011   2.07257
   R34        2.07018  -0.00003  -0.00001  -0.00010  -0.00007   2.07011
   R35        2.84534   0.00005  -0.00005   0.00024   0.00015   2.84549
   R36        2.07992  -0.00003   0.00003  -0.00005  -0.00002   2.07990
   R37        2.07976   0.00000  -0.00007   0.00006  -0.00001   2.07975
   R38        2.61996   0.00004  -0.00030   0.00013  -0.00023   2.61973
   R39        2.65561   0.00019   0.00009  -0.00007   0.00002   2.65564
   R40        2.64317  -0.00002   0.00039  -0.00007   0.00027   2.64344
   R41        2.03349   0.00001  -0.00003  -0.00010  -0.00012   2.03337
   R42        2.59614   0.00003  -0.00045   0.00027  -0.00016   2.59598
   R43        1.91281   0.00001   0.00000  -0.00001  -0.00001   1.91280
   R44        2.52740  -0.00005   0.00025  -0.00016   0.00009   2.52748
   R45        2.03610   0.00000   0.00001  -0.00018  -0.00017   2.03593
   R46        3.76713   0.00032  -0.00102   0.00170   0.00063   3.76775
   R47        1.85168   0.00007  -0.00059  -0.00026  -0.00092   1.85076
   R48        2.60768   0.00029  -0.00964  -0.00034  -0.01000   2.59769
   R49        3.61729   0.00021   0.00101   0.00161   0.00257   3.61987
   R50        2.39079   0.00016  -0.00054  -0.00044  -0.00094   2.38986
   R51        2.59113  -0.00007   0.00098   0.00054   0.00152   2.59265
   R52        2.86899  -0.00004   0.00002   0.00001   0.00003   2.86901
   R53        4.55514   0.00014   0.01277   0.01948   0.03227   4.58741
   R54        2.76208   0.00017   0.00037   0.00003   0.00035   2.76243
   R55        1.91388   0.00000  -0.00005  -0.00002  -0.00007   1.91381
   R56        2.89853   0.00001   0.00056   0.00005   0.00064   2.89917
   R57        2.07429   0.00022  -0.00065  -0.00001  -0.00066   2.07363
   R58        2.07091  -0.00001  -0.00005   0.00001  -0.00004   2.07087
   R59        2.41628   0.00000  -0.00009   0.00060   0.00055   2.41682
   R60        2.55362   0.00041  -0.00044  -0.00023  -0.00067   2.55295
   R61        4.84975   0.00006  -0.04564  -0.04462  -0.09030   4.75944
   R62        1.91626  -0.00002   0.00004  -0.00002   0.00002   1.91628
   R63        2.78812  -0.00001   0.00030   0.00010   0.00040   2.78852
   R64        2.06644   0.00003  -0.00003   0.00000  -0.00003   2.06641
   R65        2.06907  -0.00006  -0.00010  -0.00010  -0.00020   2.06887
   R66        2.07075   0.00002   0.00009  -0.00007   0.00002   2.07077
   R67        2.07186  -0.00004  -0.00007   0.00001  -0.00007   2.07179
   R68        2.06880   0.00004   0.00007   0.00002   0.00009   2.06890
   R69        2.06939  -0.00002  -0.00001  -0.00001  -0.00001   2.06938
   R70        2.08153   0.00001  -0.00014   0.00005  -0.00008   2.08145
   R71        2.07503   0.00003  -0.00007   0.00008   0.00002   2.07504
   R72        2.92585  -0.00019   0.00047  -0.00018   0.00029   2.92614
   R73        2.91685  -0.00001   0.00007  -0.00023  -0.00016   2.91668
   R74        2.07964  -0.00005  -0.00015  -0.00015  -0.00029   2.07935
   R75        2.06921  -0.00001   0.00007  -0.00016  -0.00009   2.06912
   R76        2.88175   0.00013  -0.00011  -0.00015  -0.00026   2.88149
   R77        2.40455  -0.00058  -0.00072  -0.00108  -0.00181   2.40274
   R78        4.10540   0.00047   0.00676   0.00755   0.01431   4.11971
   R79        2.56859  -0.00009   0.00117   0.00078   0.00194   2.57053
   R80        1.90957  -0.00001  -0.00013   0.00007  -0.00005   1.90952
   R81        1.93772  -0.00026  -0.00056  -0.00080  -0.00135   1.93637
   R82        2.07458  -0.00001  -0.00010  -0.00004  -0.00014   2.07443
   R83        2.07278   0.00003   0.00001   0.00010   0.00010   2.07288
   R84        2.07517   0.00002   0.00001   0.00006   0.00006   2.07524
    A1        1.93175  -0.00001  -0.00057  -0.00015  -0.00071   1.93104
    A2        1.93905  -0.00001  -0.00017  -0.00002  -0.00020   1.93885
    A3        1.93678   0.00004   0.00044   0.00015   0.00057   1.93735
    A4        1.89467   0.00002   0.00027   0.00017   0.00047   1.89515
    A5        1.88146  -0.00002   0.00010  -0.00007   0.00004   1.88151
    A6        1.87808  -0.00002  -0.00006  -0.00008  -0.00015   1.87793
    A7        1.97482   0.00012  -0.00134   0.00066  -0.00077   1.97405
    A8        1.91096  -0.00006   0.00059  -0.00039   0.00024   1.91120
    A9        1.90801  -0.00001  -0.00014  -0.00006  -0.00018   1.90783
   A10        1.89512  -0.00001   0.00048  -0.00012   0.00037   1.89549
   A11        1.90111  -0.00007   0.00041   0.00003   0.00046   1.90157
   A12        1.87095   0.00002   0.00007  -0.00015  -0.00009   1.87086
   A13        1.99354  -0.00001  -0.00039   0.00065   0.00018   1.99372
   A14        1.94228   0.00001  -0.00046   0.00017  -0.00029   1.94199
   A15        1.92560  -0.00010   0.00136  -0.00036   0.00106   1.92666
   A16        1.88730   0.00007  -0.00062   0.00006  -0.00052   1.88678
   A17        1.85826  -0.00002   0.00044  -0.00056  -0.00009   1.85817
   A18        1.84944   0.00005  -0.00033  -0.00005  -0.00039   1.84906
   A19        2.16866  -0.00018  -0.00024  -0.00045  -0.00070   2.16796
   A20        1.97763   0.00011  -0.00001  -0.00029  -0.00029   1.97733
   A21        2.13645   0.00007   0.00024   0.00076   0.00101   2.13746
   A22        1.67071   0.00003  -0.00990  -0.01154  -0.02155   1.64916
   A23        1.96474  -0.00007   0.00236   0.00501   0.00724   1.97198
   A24        1.94246  -0.00008   0.00033   0.00002   0.00036   1.94282
   A25        1.92209   0.00003   0.00001  -0.00018  -0.00015   1.92194
   A26        1.93804   0.00001  -0.00015  -0.00009  -0.00023   1.93781
   A27        1.88801   0.00003   0.00013   0.00033   0.00045   1.88846
   A28        1.88573   0.00004  -0.00066  -0.00037  -0.00105   1.88468
   A29        1.88570  -0.00002   0.00034   0.00030   0.00064   1.88634
   A30        1.96380  -0.00021   0.00081  -0.00133  -0.00049   1.96331
   A31        1.90395   0.00001   0.00025  -0.00024   0.00000   1.90395
   A32        1.91056   0.00010  -0.00019   0.00084   0.00063   1.91120
   A33        1.90833   0.00008  -0.00015  -0.00009  -0.00025   1.90808
   A34        1.91640   0.00005  -0.00065   0.00061  -0.00004   1.91635
   A35        1.85773  -0.00001  -0.00011   0.00028   0.00018   1.85792
   A36        2.30056   0.00004   0.00122  -0.00127   0.00001   2.30057
   A37        2.14999  -0.00003  -0.00144   0.00072  -0.00078   2.14922
   A38        1.83222  -0.00001   0.00027   0.00040   0.00066   1.83288
   A39        1.90851   0.00003  -0.00042  -0.00045  -0.00087   1.90763
   A40        2.25492   0.00007  -0.00043   0.00010  -0.00035   2.25457
   A41        2.11892  -0.00010   0.00071   0.00033   0.00103   2.11995
   A42        1.90038  -0.00009   0.00006  -0.00022  -0.00016   1.90022
   A43        2.18943   0.00000  -0.00010   0.00010  -0.00001   2.18942
   A44        2.19325   0.00009   0.00004   0.00013   0.00017   2.19342
   A45        1.90987  -0.00003  -0.00005  -0.00035  -0.00035   1.90952
   A46        2.18361   0.00004  -0.00017   0.00023   0.00004   2.18365
   A47        2.18932   0.00000   0.00026   0.00007   0.00031   2.18963
   A48        1.87377   0.00010   0.00014   0.00062   0.00072   1.87448
   A49        2.12595   0.00018  -0.00286  -0.00243  -0.00530   2.12065
   A50        2.27323  -0.00029   0.00439   0.00273   0.00694   2.28017
   A51        1.94143  -0.00006  -0.00009  -0.00029  -0.00038   1.94105
   A52        1.94080   0.00004  -0.00016   0.00035   0.00022   1.94101
   A53        1.92326  -0.00001   0.00024  -0.00013   0.00009   1.92335
   A54        1.89073   0.00002  -0.00006   0.00016   0.00013   1.89086
   A55        1.88354   0.00001   0.00031   0.00012   0.00039   1.88393
   A56        1.88203   0.00000  -0.00023  -0.00021  -0.00043   1.88160
   A57        1.97264  -0.00008   0.00007   0.00033   0.00029   1.97293
   A58        1.90371   0.00004  -0.00012   0.00027   0.00016   1.90387
   A59        1.90558   0.00000   0.00031  -0.00046  -0.00009   1.90549
   A60        1.91008   0.00003  -0.00024   0.00019  -0.00003   1.91005
   A61        1.91152   0.00001  -0.00017  -0.00033  -0.00047   1.91105
   A62        1.85670   0.00000   0.00016  -0.00003   0.00012   1.85683
   A63        2.31428  -0.00003   0.00100   0.00010   0.00100   2.31528
   A64        2.13972   0.00012  -0.00114   0.00027  -0.00078   2.13894
   A65        1.82915  -0.00009   0.00013  -0.00036  -0.00022   1.82892
   A66        1.91082   0.00012  -0.00010   0.00064   0.00055   1.91137
   A67        2.25346  -0.00001  -0.00015  -0.00037  -0.00053   2.25293
   A68        2.11883  -0.00012   0.00024  -0.00028  -0.00004   2.11879
   A69        1.90130  -0.00007   0.00004  -0.00010  -0.00008   1.90122
   A70        2.19021  -0.00006   0.00017  -0.00021  -0.00003   2.19018
   A71        2.19158   0.00013  -0.00023   0.00031   0.00009   2.19168
   A72        1.90868   0.00012   0.00007   0.00044   0.00049   1.90917
   A73        2.19088  -0.00002   0.00008  -0.00031  -0.00022   2.19067
   A74        2.18358  -0.00010  -0.00013  -0.00013  -0.00025   2.18333
   A75        1.87482  -0.00008  -0.00014  -0.00062  -0.00074   1.87408
   A76        2.20844  -0.00006   0.00065   0.00094   0.00145   2.20990
   A77        2.19889   0.00014  -0.00043  -0.00035  -0.00067   2.19822
   A78        1.81685   0.00001   0.00821   0.00832   0.01659   1.83344
   A79        1.93065   0.00021   0.00135  -0.00095   0.00065   1.93129
   A80        2.02979   0.00010   0.00261  -0.00056   0.00152   2.03131
   A81        1.77986  -0.00020  -0.02392  -0.02520  -0.04961   1.73025
   A82        2.12377  -0.00005  -0.00002  -0.00113  -0.00114   2.12263
   A83        2.12133  -0.00002   0.00051   0.00087   0.00138   2.12271
   A84        2.03792   0.00008  -0.00043   0.00023  -0.00020   2.03772
   A85        2.29647  -0.00007  -0.00709  -0.00903  -0.01607   2.28041
   A86        2.13262   0.00010  -0.00031  -0.00077  -0.00118   2.13144
   A87        2.07599  -0.00004   0.00007   0.00043   0.00053   2.07652
   A88        2.07350  -0.00006  -0.00012   0.00025   0.00017   2.07367
   A89        1.99472   0.00017   0.00049   0.00062   0.00105   1.99577
   A90        1.89989   0.00002  -0.00056   0.00006  -0.00053   1.89936
   A91        1.90446  -0.00004  -0.00040  -0.00022  -0.00056   1.90390
   A92        1.81654  -0.00008   0.00050   0.00058   0.00111   1.81765
   A93        1.93976  -0.00011  -0.00025  -0.00068  -0.00094   1.93883
   A94        1.90500   0.00003   0.00025  -0.00034  -0.00010   1.90491
   A95        2.11167   0.00017   0.00005   0.00030   0.00037   2.11204
   A96        2.01861  -0.00008  -0.00011  -0.00058  -0.00070   2.01791
   A97        2.15140  -0.00010   0.00021   0.00014   0.00035   2.15174
   A98        1.92378  -0.00014   0.00914   0.00651   0.01564   1.93942
   A99        2.05964   0.00003  -0.00040  -0.00053  -0.00093   2.05871
   A100       2.16416   0.00002   0.00003   0.00095   0.00098   2.16514
   A101       2.04757  -0.00005  -0.00026  -0.00059  -0.00085   2.04672
   A102       1.89633   0.00001  -0.00007  -0.00030  -0.00037   1.89596
   A103       1.91665   0.00005  -0.00047   0.00053   0.00006   1.91671
   A104       1.92219   0.00001   0.00020   0.00027   0.00047   1.92266
   A105       1.89464  -0.00002  -0.00052  -0.00015  -0.00067   1.89397
   A106       1.91215  -0.00005   0.00135  -0.00020   0.00115   1.91330
   A107       1.92148   0.00000  -0.00049  -0.00016  -0.00066   1.92082
   A108       1.90321  -0.00010  -0.00009   0.00007  -0.00001   1.90319
   A109       1.90569   0.00013  -0.00030  -0.00019  -0.00048   1.90520
   A110       1.97755  -0.00002   0.00016   0.00012   0.00028   1.97783
   A111       1.87424  -0.00002   0.00002  -0.00011  -0.00009   1.87415
   A112       1.89395   0.00005   0.00041   0.00005   0.00046   1.89441
   A113       1.90642  -0.00004  -0.00020   0.00005  -0.00016   1.90627
   A114       1.84026   0.00003   0.00036   0.00018   0.00054   1.84080
   A115       1.93309  -0.00002   0.00016   0.00013   0.00029   1.93338
   A116       1.92052  -0.00016  -0.00036  -0.00089  -0.00124   1.91927
   A117       1.87867  -0.00010   0.00047  -0.00039   0.00008   1.87875
   A118       1.90653  -0.00007   0.00027   0.00003   0.00031   1.90684
   A119       1.97893   0.00029  -0.00080   0.00090   0.00010   1.97903
   A120       1.92049  -0.00020   0.00065  -0.00118  -0.00053   1.91996
   A121       1.92266  -0.00004  -0.00033   0.00028  -0.00006   1.92260
   A122       2.02888   0.00032  -0.00159  -0.00080  -0.00239   2.02649
   A123       1.86172   0.00005   0.00046   0.00073   0.00119   1.86290
   A124       1.86344   0.00000   0.00123   0.00175   0.00298   1.86643
   A125       1.85836  -0.00015  -0.00025  -0.00059  -0.00084   1.85752
   A126       2.37679  -0.00009   0.00398   0.00298   0.00696   2.38375
   A127       2.09420   0.00019   0.00176   0.00114   0.00289   2.09709
   A128       2.07208   0.00036  -0.00036   0.00017  -0.00020   2.07188
   A129       2.11667  -0.00055  -0.00128  -0.00139  -0.00268   2.11399
   A130       2.10360   0.00028   0.00075   0.00180   0.00255   2.10614
   A131       2.07849  -0.00028  -0.00235  -0.00320  -0.00555   2.07294
   A132       2.09461   0.00000   0.00184   0.00148   0.00332   2.09793
   A133       1.93118   0.00004   0.00019   0.00033   0.00052   1.93170
   A134       1.93569  -0.00003   0.00002  -0.00029  -0.00028   1.93541
   A135       1.94658   0.00000  -0.00031  -0.00022  -0.00053   1.94605
   A136       1.88192  -0.00001  -0.00004  -0.00003  -0.00006   1.88185
   A137       1.88264  -0.00002   0.00024  -0.00001   0.00023   1.88287
   A138       1.88345   0.00001  -0.00009   0.00024   0.00015   1.88360
   A139       1.73680   0.00027  -0.00024  -0.00200  -0.00229   1.73451
   A140       1.59884  -0.00020  -0.00434  -0.00366  -0.00798   1.59086
   A141       1.55595  -0.00010  -0.00185  -0.00432  -0.00615   1.54979
   A142       1.70575   0.00007  -0.00008  -0.00187  -0.00192   1.70383
   A143       2.94534  -0.00007   0.00447   0.00544   0.00995   2.95529
   A144       1.45457   0.00029  -0.00233  -0.00074  -0.00307   1.45150
   A145       1.54998  -0.00014   0.00445   0.00343   0.00794   1.55792
   A146       1.52215   0.00006  -0.00156  -0.00039  -0.00191   1.52024
   A147       1.66210  -0.00028   0.00237   0.00043   0.00281   1.66491
   A148       1.39537   0.00007   0.00001   0.00200   0.00201   1.39738
   A149       1.62293  -0.00007   0.00238   0.00257   0.00495   1.62788
   A150       1.44528   0.00027   0.00441   0.00548   0.00986   1.45514
   A151       1.59964  -0.00028  -0.00121   0.00123   0.00006   1.59970
   A152       3.10037   0.00005   0.01101   0.00953   0.02010   3.12047
   A153       3.28678   0.00013   0.00421   0.00142   0.00565   3.29242
   A154       3.26169  -0.00003  -0.00194  -0.00619  -0.00807   3.25362
   A155       3.21626  -0.00016   0.00015   0.00194   0.00189   3.21816
   A156       3.30027  -0.00020  -0.00171  -0.00083  -0.00249   3.29778
   A157       3.28897  -0.00038   0.00422   0.00238   0.00664   3.29561
    D1        1.07016  -0.00001  -0.00015  -0.00025  -0.00038   1.06978
    D2       -3.09660   0.00002  -0.00002  -0.00024  -0.00024  -3.09684
    D3       -1.05181   0.00000   0.00033  -0.00068  -0.00032  -1.05213
    D4       -1.03613  -0.00003   0.00000  -0.00034  -0.00037  -1.03650
    D5        1.08029   0.00000   0.00013  -0.00033  -0.00023   1.08006
    D6        3.12508  -0.00002   0.00048  -0.00078  -0.00031   3.12478
    D7       -3.12485  -0.00002  -0.00010  -0.00033  -0.00042  -3.12528
    D8       -1.00843   0.00001   0.00003  -0.00032  -0.00029  -1.00872
    D9        1.03636  -0.00001   0.00038  -0.00076  -0.00036   1.03600
   D10       -1.23500  -0.00007   0.00345  -0.00203   0.00145  -1.23355
   D11        0.90805   0.00002   0.00198  -0.00132   0.00066   0.90871
   D12        2.95586   0.00003   0.00214  -0.00149   0.00066   2.95652
   D13        2.92285  -0.00007   0.00324  -0.00189   0.00138   2.92423
   D14       -1.21728   0.00002   0.00177  -0.00118   0.00059  -1.21669
   D15        0.83053   0.00004   0.00193  -0.00135   0.00059   0.83112
   D16        0.89085  -0.00005   0.00267  -0.00165   0.00103   0.89188
   D17        3.03390   0.00004   0.00120  -0.00094   0.00024   3.03414
   D18       -1.20148   0.00005   0.00136  -0.00111   0.00025  -1.20123
   D19       -0.31712   0.00010  -0.00215   0.00437   0.00224  -0.31487
   D20        2.85610  -0.00003  -0.00203   0.00382   0.00166   2.85775
   D21       -2.48978   0.00004  -0.00080   0.00364   0.00290  -2.48687
   D22        0.68344  -0.00009  -0.00068   0.00308   0.00231   0.68575
   D23        1.81257  -0.00005  -0.00036   0.00393   0.00363   1.81621
   D24       -1.29740  -0.00017  -0.00024   0.00337   0.00304  -1.29436
   D25       -2.87222  -0.00008   0.00917   0.01172   0.02073  -2.85149
   D26        0.23498   0.00006   0.00903   0.01231   0.02134   0.25632
   D27        3.03397   0.00005  -0.00370  -0.00465  -0.00854   3.02542
   D28       -0.07667  -0.00006  -0.00358  -0.00517  -0.00909  -0.08576
   D29       -0.50535  -0.00020  -0.02622  -0.03095  -0.05695  -0.56230
   D30       -0.34708  -0.00025  -0.02835  -0.03030  -0.05963  -0.40672
   D31        1.77995   0.00008  -0.01687  -0.02341  -0.04052   1.73944
   D32       -1.01593   0.00001   0.00125   0.00608   0.00734  -1.00859
   D33        1.10502  -0.00002   0.00176   0.00492   0.00670   1.11172
   D34        3.13137   0.00002   0.00167   0.00560   0.00727   3.13864
   D35       -3.10963   0.00001   0.00086   0.00577   0.00664  -3.10300
   D36       -0.98869  -0.00002   0.00138   0.00461   0.00600  -0.98269
   D37        1.03767   0.00002   0.00128   0.00529   0.00657   1.04424
   D38        1.08558   0.00002   0.00053   0.00557   0.00609   1.09167
   D39       -3.07666  -0.00001   0.00104   0.00441   0.00545  -3.07121
   D40       -1.05031   0.00003   0.00095   0.00509   0.00602  -1.04428
   D41        0.11547  -0.00007   0.01327   0.01531   0.02860   0.14406
   D42       -3.06185  -0.00010   0.01571   0.00858   0.02429  -3.03756
   D43       -2.00298   0.00000   0.01253   0.01656   0.02910  -1.97389
   D44        1.10289  -0.00003   0.01497   0.00983   0.02479   1.12767
   D45        2.24806  -0.00005   0.01311   0.01592   0.02904   2.27710
   D46       -0.92926  -0.00009   0.01555   0.00918   0.02473  -0.90453
   D47        3.10981  -0.00003   0.00056  -0.00106  -0.00052   3.10930
   D48        0.01256   0.00006   0.00476  -0.00047   0.00430   0.01687
   D49       -0.00083   0.00001  -0.00153   0.00476   0.00324   0.00241
   D50       -3.09808   0.00009   0.00267   0.00535   0.00806  -3.09002
   D51       -3.10848   0.00003  -0.00029   0.00115   0.00083  -3.10765
   D52        0.01633  -0.00001  -0.00038   0.00164   0.00126   0.01759
   D53        0.00555   0.00001   0.00160  -0.00408  -0.00250   0.00306
   D54        3.13036  -0.00003   0.00151  -0.00359  -0.00207   3.12829
   D55       -0.00427  -0.00001   0.00092  -0.00376  -0.00285  -0.00713
   D56       -3.00726   0.00004  -0.01020  -0.01029  -0.02036  -3.02762
   D57        3.09706  -0.00009  -0.00291  -0.00431  -0.00727   3.08979
   D58        0.09408  -0.00003  -0.01404  -0.01084  -0.02478   0.06930
   D59       -0.00850  -0.00001  -0.00109   0.00190   0.00081  -0.00769
   D60        3.10443  -0.00003   0.00035   0.00044   0.00083   3.10526
   D61       -3.13327   0.00003  -0.00100   0.00140   0.00039  -3.13288
   D62       -0.02034   0.00001   0.00045  -0.00005   0.00041  -0.01992
   D63        0.00779   0.00002   0.00012   0.00111   0.00123   0.00902
   D64        2.99494   0.00001   0.01159   0.00780   0.01951   3.01445
   D65       -3.10502   0.00003  -0.00133   0.00256   0.00121  -3.10381
   D66       -0.11788   0.00002   0.01015   0.00926   0.01949  -0.09839
   D67       -2.14859   0.00004  -0.00218  -0.00843  -0.01063  -2.15922
   D68        1.02244   0.00006  -0.00198  -0.00737  -0.00936   1.01309
   D69        2.68417  -0.00023   0.00043  -0.00702  -0.00656   2.67761
   D70       -0.60480   0.00016  -0.00379  -0.00940  -0.01320  -0.61800
   D71        1.16665   0.00007  -0.01546  -0.01628  -0.03176   1.13489
   D72       -1.94551   0.00008  -0.01526  -0.01521  -0.03048  -1.97599
   D73       -0.28378  -0.00020  -0.01285  -0.01486  -0.02769  -0.31146
   D74        2.71044   0.00018  -0.01707  -0.01724  -0.03433   2.67611
   D75       -1.05337  -0.00001   0.00299  -0.00184   0.00110  -1.05228
   D76        3.10093  -0.00002   0.00334  -0.00250   0.00082   3.10174
   D77        1.07871  -0.00004   0.00304  -0.00237   0.00063   1.07934
   D78        1.05567   0.00001   0.00274  -0.00160   0.00114   1.05681
   D79       -1.07322  -0.00001   0.00309  -0.00226   0.00087  -1.07235
   D80       -3.09543  -0.00003   0.00279  -0.00212   0.00068  -3.09476
   D81       -3.14159   0.00003   0.00251  -0.00172   0.00080  -3.14079
   D82        1.01271   0.00001   0.00286  -0.00238   0.00053   1.01323
   D83       -1.00951  -0.00001   0.00256  -0.00224   0.00034  -1.00917
   D84       -0.05250   0.00001  -0.01204  -0.01501  -0.02702  -0.07952
   D85        3.09912  -0.00003  -0.01001  -0.01621  -0.02617   3.07295
   D86        2.07280   0.00003  -0.01233  -0.01430  -0.02663   2.04617
   D87       -1.05876  -0.00001  -0.01030  -0.01549  -0.02578  -1.08454
   D88       -2.18125   0.00005  -0.01237  -0.01441  -0.02676  -2.20802
   D89        0.97037   0.00001  -0.01033  -0.01561  -0.02592   0.94445
   D90       -3.13512   0.00003   0.00225  -0.00092   0.00137  -3.13375
   D91       -0.00654  -0.00004   0.00140  -0.00174  -0.00033  -0.00687
   D92       -0.00227   0.00007   0.00048   0.00012   0.00063  -0.00164
   D93        3.12631  -0.00001  -0.00038  -0.00069  -0.00107   3.12524
   D94        3.13354  -0.00001  -0.00178   0.00047  -0.00134   3.13220
   D95        0.00622   0.00002  -0.00070   0.00035  -0.00036   0.00586
   D96       -0.00042  -0.00004  -0.00024  -0.00044  -0.00071  -0.00112
   D97       -3.12774  -0.00001   0.00085  -0.00057   0.00028  -3.12746
   D98        0.00420  -0.00008  -0.00056   0.00025  -0.00033   0.00387
   D99        3.09917  -0.00009   0.00110  -0.00032   0.00075   3.09992
   D100      -3.12557  -0.00001   0.00022   0.00099   0.00122  -3.12434
   D101      -0.03060  -0.00002   0.00188   0.00042   0.00230  -0.02830
   D102       0.00308  -0.00001  -0.00010   0.00062   0.00053   0.00361
   D103      -3.12820   0.00007  -0.00208  -0.00008  -0.00214  -3.13034
   D104       3.13038  -0.00004  -0.00119   0.00074  -0.00045   3.12993
   D105      -0.00090   0.00004  -0.00316   0.00003  -0.00313  -0.00403
   D106      -0.00442   0.00005   0.00040  -0.00053  -0.00013  -0.00455
   D107      -3.09972   0.00007  -0.00129  -0.00001  -0.00127  -3.10099
   D108       3.12691  -0.00003   0.00237   0.00017   0.00254   3.12944
   D109       0.03161  -0.00001   0.00068   0.00069   0.00139   0.03301
   D110       0.34081   0.00000  -0.00845  -0.00327  -0.01167   0.32914
   D111      -2.95225  -0.00002  -0.01381  -0.01296  -0.02674  -2.97899
   D112       1.87688  -0.00008  -0.01067  -0.00756  -0.01819   1.85869
   D113      -2.95945   0.00021  -0.00674  -0.00243  -0.00918  -2.96864
   D114      -1.35876  -0.00007  -0.00816  -0.00136  -0.00948  -1.36824
   D115      -2.85577  -0.00002  -0.00648  -0.00393  -0.01038  -2.86615
   D116       0.13436  -0.00004  -0.01183  -0.01363  -0.02545   0.10890
   D117      -1.31969  -0.00010  -0.00870  -0.00822  -0.01691  -1.33660
   D118       0.12715   0.00019  -0.00477  -0.00310  -0.00790   0.11926
   D119       1.72785  -0.00009  -0.00618  -0.00203  -0.00820   1.71965
   D120       0.30508   0.00019   0.01682   0.01863   0.03485   0.33993
   D121      -1.88759  -0.00006   0.00778   0.01451   0.02175  -1.86584
   D122       0.08008   0.00017   0.02475   0.02279   0.04736   0.12744
   D123      -2.91208   0.00018   0.03003   0.03239   0.06226  -2.84982
   D124      -1.47837   0.00029   0.02694   0.02745   0.05422  -1.42415
   D125      -2.90477  -0.00005   0.02286   0.02169   0.04444  -2.86033
   D126       1.78754   0.00022   0.02448   0.02080   0.04513   1.83268
   D127      -1.98708  -0.00008   0.01080   0.01297   0.02387  -1.96320
   D128       1.30395  -0.00007   0.01608   0.02256   0.03877   1.34272
   D129       2.73766   0.00004   0.01299   0.01763   0.03073   2.76839
   D130       1.31126  -0.00030   0.00892   0.01187   0.02095   1.33221
   D131      -0.27961  -0.00003   0.01053   0.01098   0.02164  -0.25797
   D132       0.86945  -0.00023   0.00222   0.00235   0.00446   0.87391
   D133      -2.29273  -0.00009   0.00601   0.00097   0.00686  -2.28587
   D134       0.09230   0.00003   0.00575  -0.00095   0.00473   0.09703
   D135      -3.09972   0.00003  -0.00242  -0.00301  -0.00549  -3.10521
   D136      -3.02964  -0.00010   0.00212   0.00036   0.00242  -3.02722
   D137       0.06152  -0.00010  -0.00605  -0.00170  -0.00780   0.05372
   D138      -1.14170  -0.00007   0.00212   0.00184   0.00396  -1.13774
   D139       0.90130  -0.00008   0.00194   0.00164   0.00357   0.90487
   D140       3.03026  -0.00005   0.00157   0.00164   0.00320   3.03346
   D141       1.98028   0.00006   0.00573   0.00051   0.00624   1.98651
   D142      -2.25991   0.00005   0.00554   0.00030   0.00585  -2.25406
   D143      -0.13096   0.00008   0.00517   0.00031   0.00548  -0.12547
   D144       3.13048   0.00014  -0.00473  -0.00326  -0.00808   3.12240
   D145       1.39077  -0.00013  -0.00485  -0.00178  -0.00664   1.38413
   D146      -1.55510  -0.00007  -0.00933  -0.00733  -0.01671  -1.57181
   D147      -0.17363   0.00008  -0.00915  -0.00472  -0.01390  -0.18754
   D148      -1.58514  -0.00004   0.00079  -0.00125  -0.00045  -1.58559
   D149       0.43698  -0.00002   0.00134  -0.00012   0.00121   0.43819
   D150       2.51440   0.00000   0.00109  -0.00063   0.00045   2.51485
   D151       1.60682  -0.00004   0.00895   0.00081   0.00974   1.61655
   D152      -2.65425  -0.00002   0.00950   0.00194   0.01140  -2.64285
   D153      -0.57682   0.00000   0.00924   0.00143   0.01064  -0.56619
   D154       0.70932   0.00001  -0.00234   0.00622   0.00380   0.71313
   D155      -2.48941   0.00000   0.00043   0.00373   0.00409  -2.48532
   D156      -1.36069  -0.00006  -0.00225   0.00544   0.00317  -1.35752
   D157       1.72376  -0.00006   0.00053   0.00296   0.00345   1.72722
   D158       2.87419   0.00001  -0.00271   0.00585   0.00311   2.87730
   D159      -0.32454   0.00001   0.00007   0.00336   0.00339  -0.32115
   D160       0.95903  -0.00025   0.00369  -0.00182   0.00174   0.96076
   D161      -2.12096  -0.00025   0.00071   0.00089   0.00146  -2.11950
   D162       0.00673   0.00003  -0.00502   0.00099  -0.00402   0.00271
   D163      -2.96556   0.00006  -0.00063   0.00229   0.00166  -2.96390
   D164       3.08974   0.00003  -0.00218  -0.00155  -0.00373   3.08601
   D165       0.11745   0.00007   0.00221  -0.00025   0.00195   0.11940
   D166      -2.61617  -0.00005   0.00818   0.00586   0.01395  -2.60222
   D167       0.52685  -0.00010   0.00682   0.00374   0.01057   0.53743
   D168      -1.15990   0.00026   0.00523   0.00465   0.00987  -1.15003
   D169       2.14550  -0.00012   0.00949   0.00617   0.01563   2.16113
   D170      -2.96019  -0.00008   0.00403  -0.00845  -0.00443  -2.96462
   D171      -0.89032  -0.00006   0.00308  -0.00851  -0.00542  -0.89574
   D172       1.22853  -0.00002   0.00230  -0.00819  -0.00589   1.22264
   D173       0.34963  -0.00005   0.00839  -0.00717   0.00122   0.35086
   D174       2.41951  -0.00003   0.00745  -0.00723   0.00023   2.41974
   D175      -1.74483   0.00000   0.00667  -0.00691  -0.00024  -1.74507
   D176       1.06707   0.00003  -0.00082  -0.00226  -0.00308   1.06399
   D177       3.11488  -0.00005  -0.00006  -0.00192  -0.00198   3.11289
   D178      -1.05314  -0.00005  -0.00182  -0.00306  -0.00488  -1.05802
   D179      -0.93636   0.00006  -0.00160  -0.00233  -0.00392  -0.94028
   D180       1.11145  -0.00002  -0.00084  -0.00198  -0.00283   1.10862
   D181      -3.05657  -0.00002  -0.00260  -0.00313  -0.00573  -3.06229
   D182      -3.04718   0.00003  -0.00176  -0.00266  -0.00443  -3.05161
   D183      -0.99937  -0.00005  -0.00101  -0.00232  -0.00333  -1.00270
   D184       1.11580  -0.00005  -0.00277  -0.00347  -0.00623   1.10957
   D185      -3.07855   0.00007   0.00081   0.00474   0.00555  -3.07300
   D186      -0.99089   0.00006   0.00090   0.00472   0.00562  -0.98526
   D187       1.10892   0.00006   0.00059   0.00468   0.00526   1.11418
   D188      -1.06615  -0.00002   0.00120   0.00448   0.00568  -1.06048
   D189       1.02151  -0.00003   0.00129   0.00446   0.00575   1.02726
   D190       3.12131  -0.00003   0.00098   0.00442   0.00539   3.12671
   D191       1.02889   0.00000   0.00147   0.00459   0.00606   1.03495
   D192       3.11655  -0.00001   0.00156   0.00458   0.00614   3.12268
   D193      -1.06683  -0.00001   0.00124   0.00453   0.00578  -1.06105
   D194      -2.48449  -0.00005   0.01811   0.01352   0.03163  -2.45286
   D195       0.67984   0.00000   0.01351   0.01757   0.03107   0.71091
   D196       1.64850  -0.00002   0.01738   0.01423   0.03161   1.68012
   D197      -1.47035   0.00003   0.01278   0.01828   0.03105  -1.43930
   D198      -0.33546  -0.00001   0.01640   0.01288   0.02929  -0.30617
   D199       2.82887   0.00004   0.01180   0.01693   0.02873   2.85760
   D200      -3.13970   0.00022  -0.00339  -0.00143  -0.00483   3.13865
   D201      -0.02144   0.00018   0.00134  -0.00557  -0.00422  -0.02567
   D202      -3.09885   0.00000  -0.00663   0.00452  -0.00211  -3.10096
   D203      -1.36702   0.00028  -0.00706   0.00249  -0.00461  -1.37163
   D204       1.57810   0.00021  -0.00253   0.00796   0.00540   1.58350
   D205       0.18152   0.00015  -0.00264   0.00585   0.00328   0.18480
   D206      -0.01369   0.00003   0.00184  -0.00070   0.00114  -0.01255
   D207       3.00579   0.00009   0.00425   0.00010   0.00434   3.01013
   D208      -3.13223   0.00007  -0.00289   0.00337   0.00050  -3.13174
   D209      -0.11276   0.00013  -0.00048   0.00417   0.00370  -0.10906
         Item               Value     Threshold  Converged?
 Maximum Force            0.000577     0.000450     NO 
 RMS     Force            0.000113     0.000300     YES
 Maximum Displacement     0.209733     0.001800     NO 
 RMS     Displacement     0.052483     0.001200     NO 
 Predicted change in Energy=-4.854049D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.875931    0.909988    1.132228
      2          6           0       -6.180957   -0.067295   -0.022412
      3          6           0       -5.146958   -1.202909   -0.142314
      4          6           0       -3.780015   -0.753854   -0.646195
      5          8           0       -3.568877    0.331219   -1.245917
      6          8           0       -2.799229   -1.663267   -0.419051
      7          6           0       -3.035158    4.204319   -2.154184
      8          6           0       -1.720412    4.288766   -2.959220
      9          6           0       -0.702093    3.276779   -2.506600
     10          6           0       -0.786485    2.213185   -1.622724
     11          7           0        0.614405    3.235744   -3.001779
     12          6           0        1.273840    2.176160   -2.424748
     13          7           0        0.448924    1.545554   -1.580312
     14          6           0        4.066608    4.074532    2.081845
     15          6           0        4.429647    2.656673    2.569795
     16          6           0        3.629075    1.576895    1.891194
     17          6           0        2.583548    1.613778    0.981614
     18          7           0        3.853046    0.209406    2.125045
     19          6           0        2.964212   -0.522355    1.375611
     20          7           0        2.187368    0.308435    0.671926
     21          1           0       -4.906219    1.399715    0.978456
     22          1           0       -5.854580    0.385883    2.099163
     23          1           0       -6.641245    1.693893    1.196567
     24          1           0       -7.174877   -0.512328    0.126390
     25          1           0       -6.212337    0.487414   -0.968538
     26          1           0       -5.004965   -1.715593    0.818738
     27          1           0       -5.501638   -1.971881   -0.845761
     28          1           0       -3.480297    3.204700   -2.221714
     29          1           0       -3.760856    4.928982   -2.540407
     30          1           0       -2.862599    4.427323   -1.094055
     31          1           0       -1.940913    4.131548   -4.026305
     32          1           0       -1.301515    5.303267   -2.873598
     33          1           0       -1.635825    1.861709   -1.059002
     34          1           0        1.005338    3.873853   -3.683253
     35          1           0        2.288165    1.884410   -2.642556
     36          1           0        4.248329    4.182530    1.005502
     37          1           0        3.012331    4.304076    2.278544
     38          1           0        4.675046    4.821396    2.603398
     39          1           0        4.273400    2.599531    3.657784
     40          1           0        5.502609    2.479759    2.400466
     41          1           0        2.091605    2.466750    0.547760
     42          1           0        4.547203   -0.173105    2.754648
     43          1           0        2.895146   -1.597395    1.359964
     44          8           0       -0.691519   -1.067798   -1.557181
     45          1           0       -0.978827   -0.486347   -2.291044
     46          1           0       -1.845908   -1.389255   -0.883626
     47          6           0        3.243554   -1.837211   -2.066815
     48          8           0        2.493191   -0.819590   -2.039205
     49          7           0        2.732317   -3.109393   -2.016856
     50          6           0        1.294481   -3.371115   -2.049059
     51          6           0        0.631527   -3.432033   -0.666861
     52          8           0        0.952068   -2.605180    0.254673
     53          7           0       -0.341798   -4.358291   -0.526192
     54          1           0        0.793234   -2.533413   -2.550171
     55          1           0        1.110300   -4.290931   -2.615556
     56          1           0        3.371378   -3.895009   -2.009371
     57          1           0       -0.562819   -4.940877   -1.326220
     58          6           0       -1.245138   -4.437429    0.637929
     59          1           0       -1.806089   -5.374398    0.581756
     60          1           0       -0.659471   -4.437751    1.562905
     61          1           0       -1.941113   -3.591027    0.634127
     62          6           0        4.752248   -1.710931   -2.180304
     63          1           0        5.002372   -1.272969   -3.153751
     64          1           0        5.114245   -1.022949   -1.409423
     65          1           0        5.275839   -2.667891   -2.084127
     66          6           0       -1.749577    0.215450    4.646492
     67          1           0       -1.768120   -0.843359    4.949446
     68          1           0       -2.586109    0.687129    5.178919
     69          6           0       -2.019798    0.357157    3.128406
     70          1           0       -3.014599   -0.044585    2.884010
     71          1           0       -2.028058    1.414398    2.843720
     72          8           0       -0.654752    0.236139    1.125518
     73          6           0       -1.022963   -0.331057    2.202256
     74          7           0       -0.562244   -1.565635    2.539713
     75          1           0       -0.865946   -2.013702    3.392977
     76          1           0        0.014289   -2.078224    1.865296
     77          6           0       -0.426078    0.869415    5.096934
     78          1           0       -0.424268    1.941894    4.862785
     79          1           0       -0.285207    0.761877    6.179445
     80          1           0        0.438772    0.413624    4.596670
     81         29           0        0.687950   -0.226105   -0.528610
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0972594      0.0759042      0.0707946
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5099.6402671906 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33568 LenP2D=  121555.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.45D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999868    0.015659    0.002012   -0.003883 Ang=   1.86 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48865252     A.U. after   19 cycles
            NFock= 19  Conv=0.32D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33568 LenP2D=  121555.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000003714   -0.000063968   -0.000046864
      3        6          -0.000186309    0.000223925    0.000449888
      4        6          -0.000361631    0.000111135   -0.000578322
      5        8           0.000419980    0.000136777    0.000425621
      6        8           0.000047706   -0.000214260    0.000118838
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000082514   -0.000045314   -0.000088113
      9        6           0.000225989    0.000060534   -0.000332457
     10        6          -0.000441895   -0.000184216    0.000444919
     11        7          -0.000258517    0.000045024    0.000110368
     12        6          -0.000103165    0.000166507   -0.000091734
     13        7           0.000783768   -0.000031844    0.000192114
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000009994   -0.000044069    0.000047368
     16        6          -0.000012274   -0.000035199    0.000275853
     17        6           0.000011279   -0.000019672   -0.000116047
     18        7           0.000075264    0.000397573    0.000029303
     19        6          -0.000128507   -0.000183361   -0.000297058
     20        7          -0.000498249    0.000317766    0.000266904
     21        1          -0.000070699   -0.000058498    0.000014915
     22        1           0.000030042    0.000020042    0.000032523
     23        1          -0.000025807    0.000009825   -0.000018117
     24        1           0.000025778    0.000016801    0.000029221
     25        1          -0.000016851    0.000059110   -0.000007957
     26        1           0.000065614   -0.000043096   -0.000107015
     27        1           0.000075437   -0.000231344   -0.000104696
     28        1          -0.000026234    0.000000746   -0.000043511
     29        1           0.000030137   -0.000007704    0.000033853
     30        1           0.000010517   -0.000058779   -0.000021782
     31        1          -0.000000408   -0.000065072    0.000010758
     32        1           0.000041190    0.000055349    0.000044933
     33        1          -0.000042692    0.000063255   -0.000074952
     34        1           0.000039637   -0.000002923   -0.000009185
     35        1          -0.000004161    0.000044490    0.000033207
     36        1          -0.000043674   -0.000024481    0.000008842
     37        1           0.000033401   -0.000027747   -0.000011150
     38        1          -0.000005968    0.000023445   -0.000002872
     39        1          -0.000054697    0.000001147   -0.000022283
     40        1          -0.000000589   -0.000009792   -0.000040119
     41        1           0.000052538   -0.000000327   -0.000040488
     42        1          -0.000046704   -0.000070506    0.000025518
     43        1           0.000074891    0.000029632    0.000105781
     44        8          -0.000179100   -0.000717458    0.000039889
     45        1          -0.000491866    0.000305193   -0.000762423
     46        1           0.000501217    0.000406499    0.000088286
     47        6          -0.000130415    0.000472306   -0.000622295
     48        8           0.000183774   -0.000461720   -0.000183501
     49        7          -0.000051872   -0.000253961    0.000028700
     50        6          -0.000072656    0.000168305    0.000197779
     51        6          -0.000225238   -0.000609128   -0.000525617
     52        8           0.000196064    0.000376082    0.000849908
     53        7           0.000218855    0.000289849    0.000095221
     54        1           0.000182144   -0.000161086   -0.000054625
     55        1           0.000031020   -0.000002075   -0.000013084
     56        1           0.000013214    0.000037616    0.000076946
     57        1          -0.000073999    0.000180976    0.000073327
     58        6          -0.000254461   -0.000043753    0.000040552
     59        1           0.000141258   -0.000073931   -0.000043216
     60        1           0.000045893    0.000056386   -0.000024823
     61        1           0.000067913    0.000008149    0.000018398
     62        6           0.000062484   -0.000006648    0.000148720
     63        1           0.000055698   -0.000007844    0.000025269
     64        1          -0.000087546   -0.000023773   -0.000000808
     65        1           0.000026321   -0.000005609    0.000011791
     66        6           0.000041767   -0.000133154   -0.000309792
     67        1          -0.000016440    0.000010461    0.000018890
     68        1           0.000016606   -0.000023482    0.000028893
     69        6          -0.000076867    0.000010868    0.000120098
     70        1           0.000022202    0.000017212    0.000116406
     71        1           0.000030327    0.000073494    0.000013075
     72        8           0.000786192    0.000374461    0.000270978
     73        6          -0.000354088   -0.000280930   -0.000118623
     74        7          -0.000014518   -0.000173862   -0.000187785
     75        1          -0.000064502    0.000163279   -0.000109696
     76        1           0.000023380   -0.000130600    0.000163687
     77        6           0.000074614    0.000122041    0.000139531
     78        1          -0.000012303   -0.000054872   -0.000041797
     79        1           0.000004340    0.000007411    0.000021479
     80        1          -0.000019045    0.000005611   -0.000023306
     81       29          -0.000514895   -0.000388111   -0.000213608
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000849908 RMS     0.000206962

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000781170 RMS     0.000131041
 Search for a local minimum.
 Step number  26 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   25   26
 DE= -8.05D-05 DEPred=-4.85D-05 R= 1.66D+00
 TightC=F SS=  1.41D+00  RLast= 3.01D-01 DXNew= 1.7009D+00 9.0322D-01
 Trust test= 1.66D+00 RLast= 3.01D-01 DXMaxT set to 1.01D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1
 ITU=  0 -1  0 -1  1  0
     Eigenvalues ---    0.00028   0.00185   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00233   0.00237   0.00333   0.00429   0.00502
     Eigenvalues ---    0.00548   0.00562   0.00673   0.00709   0.00754
     Eigenvalues ---    0.00920   0.00983   0.01081   0.01150   0.01254
     Eigenvalues ---    0.01295   0.01318   0.01451   0.01477   0.01481
     Eigenvalues ---    0.01590   0.01648   0.01795   0.01828   0.01838
     Eigenvalues ---    0.01912   0.01983   0.02001   0.02058   0.02136
     Eigenvalues ---    0.02208   0.02279   0.02286   0.02329   0.02422
     Eigenvalues ---    0.02512   0.02582   0.02772   0.02805   0.03117
     Eigenvalues ---    0.03235   0.03319   0.03407   0.03532   0.03751
     Eigenvalues ---    0.03916   0.03964   0.04128   0.04336   0.04612
     Eigenvalues ---    0.04714   0.04736   0.04838   0.05128   0.05170
     Eigenvalues ---    0.05175   0.05381   0.05385   0.05389   0.05407
     Eigenvalues ---    0.05433   0.05467   0.05473   0.05487   0.05524
     Eigenvalues ---    0.05528   0.05758   0.06428   0.06615   0.06916
     Eigenvalues ---    0.07383   0.07489   0.07576   0.07597   0.07829
     Eigenvalues ---    0.08323   0.08440   0.08470   0.09086   0.09362
     Eigenvalues ---    0.09439   0.09665   0.09860   0.09957   0.10078
     Eigenvalues ---    0.10175   0.10726   0.10828   0.11551   0.12116
     Eigenvalues ---    0.12239   0.12320   0.12851   0.12908   0.12929
     Eigenvalues ---    0.13263   0.13542   0.14128   0.14703   0.15264
     Eigenvalues ---    0.15850   0.15894   0.15972   0.15977   0.15984
     Eigenvalues ---    0.15991   0.15993   0.15997   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16001   0.16001   0.16002   0.16005   0.16008
     Eigenvalues ---    0.16013   0.16026   0.16032   0.16046   0.16067
     Eigenvalues ---    0.16091   0.16156   0.16281   0.16848   0.18690
     Eigenvalues ---    0.20237   0.21173   0.21928   0.21940   0.21965
     Eigenvalues ---    0.22051   0.22234   0.22356   0.22538   0.22795
     Eigenvalues ---    0.22896   0.23193   0.23561   0.23791   0.24174
     Eigenvalues ---    0.24627   0.24791   0.24871   0.25034   0.25129
     Eigenvalues ---    0.25515   0.26800   0.27898   0.28040   0.28152
     Eigenvalues ---    0.28167   0.28210   0.28253   0.28412   0.29577
     Eigenvalues ---    0.30065   0.30652   0.30851   0.31704   0.31777
     Eigenvalues ---    0.33514   0.33589   0.33614   0.33624   0.33633
     Eigenvalues ---    0.33635   0.33639   0.33675   0.33752   0.33805
     Eigenvalues ---    0.33900   0.33907   0.33931   0.33949   0.33961
     Eigenvalues ---    0.33973   0.34009   0.34021   0.34030   0.34047
     Eigenvalues ---    0.34063   0.34105   0.34110   0.34156   0.34170
     Eigenvalues ---    0.34172   0.34186   0.34199   0.34276   0.34278
     Eigenvalues ---    0.34342   0.34413   0.35076   0.35283   0.36272
     Eigenvalues ---    0.36316   0.36385   0.36434   0.39547   0.39626
     Eigenvalues ---    0.42517   0.42637   0.43531   0.45294   0.45431
     Eigenvalues ---    0.45501   0.45607   0.45618   0.45794   0.45902
     Eigenvalues ---    0.49218   0.49338   0.49514   0.49726   0.52925
     Eigenvalues ---    0.53130   0.55059   0.55156   0.55513   0.57710
     Eigenvalues ---    0.72236   0.74456   0.75820   0.805531000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-2.10976599D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.11524   -1.09644   -1.17237    1.40589   -0.25233
 Iteration  1 RMS(Cart)=  0.07977979 RMS(Int)=  0.00261140
 Iteration  2 RMS(Cart)=  0.01611829 RMS(Int)=  0.00027160
 Iteration  3 RMS(Cart)=  0.00006053 RMS(Int)=  0.00027107
 Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.00027107
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383  -0.00016   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00006   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00001   0.00000   0.00000   0.00000   1.76856
    X7        4.76000  -0.00003   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443  -0.00020   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902  -0.00001   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537  -0.00007   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00003   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00002   0.00000   0.00000   0.00000   4.71564
    R1        2.91613   0.00005   0.00017   0.00018   0.00037   2.91650
    R2        2.07338   0.00009  -0.00002   0.00005   0.00009   2.07348
    R3        2.07879   0.00004   0.00007   0.00003   0.00002   2.07881
    R4        2.07384  -0.00003   0.00000  -0.00005  -0.00005   2.07379
    R5        2.91113   0.00013  -0.00005  -0.00008  -0.00014   2.91099
    R6        2.07704   0.00003   0.00001   0.00003   0.00004   2.07709
    R7        2.07340  -0.00003  -0.00001   0.00003   0.00002   2.07342
    R8        2.88087   0.00009   0.00022   0.00027   0.00056   2.88143
    R9        2.07580  -0.00011  -0.00006   0.00004  -0.00003   2.07577
   R10        2.08038  -0.00002  -0.00002   0.00000  -0.00002   2.08035
   R11        2.37657  -0.00030  -0.00019  -0.00016   0.00010   2.37667
   R12        2.56375  -0.00023  -0.00031  -0.00122  -0.00116   2.56258
   R13        5.49942   0.00033   0.11101   0.14829   0.25889   5.75830
   R14        2.06986  -0.00008  -0.00140   0.00152   0.00015   2.07001
   R15        2.91764   0.00005   0.00009   0.00043   0.00040   2.91804
   R16        2.07177   0.00000   0.00000  -0.00011  -0.00006   2.07171
   R17        2.07090   0.00002   0.00012   0.00010   0.00018   2.07108
   R18        2.07300  -0.00002  -0.00010  -0.00007  -0.00012   2.07289
   R19        2.84462  -0.00004  -0.00038  -0.00021  -0.00055   2.84407
   R20        2.08042  -0.00001   0.00005   0.00009   0.00013   2.08056
   R21        2.08043  -0.00005   0.00001  -0.00013  -0.00012   2.08031
   R22        2.61820   0.00000  -0.00048  -0.00033  -0.00067   2.61753
   R23        2.65912   0.00016   0.00077   0.00072   0.00142   2.66054
   R24        2.65489  -0.00039  -0.00010   0.00006   0.00007   2.65496
   R25        2.03766  -0.00005   0.00043   0.00089   0.00132   2.03899
   R26        2.59831  -0.00003  -0.00017  -0.00026  -0.00053   2.59778
   R27        1.91266  -0.00001  -0.00003  -0.00004  -0.00008   1.91258
   R28        2.52915  -0.00002   0.00011   0.00012   0.00024   2.52939
   R29        2.03654   0.00001   0.00004  -0.00001   0.00003   2.03657
   R30        3.91952  -0.00029  -0.00432  -0.00983  -0.01408   3.90545
   R31        2.91546   0.00007   0.00039   0.00011   0.00048   2.91594
   R32        2.07285   0.00001  -0.00002   0.00013   0.00012   2.07297
   R33        2.07257   0.00004   0.00013   0.00012   0.00025   2.07282
   R34        2.07011  -0.00001  -0.00007  -0.00001  -0.00009   2.07002
   R35        2.84549   0.00003   0.00018  -0.00014   0.00005   2.84553
   R36        2.07990  -0.00003  -0.00009  -0.00004  -0.00013   2.07977
   R37        2.07975   0.00001   0.00003   0.00004   0.00006   2.07981
   R38        2.61973   0.00010  -0.00015  -0.00044  -0.00057   2.61915
   R39        2.65564   0.00023   0.00031   0.00048   0.00079   2.65642
   R40        2.64344  -0.00008   0.00015   0.00010   0.00026   2.64371
   R41        2.03337   0.00003  -0.00007   0.00001  -0.00005   2.03331
   R42        2.59598   0.00004  -0.00004  -0.00005  -0.00011   2.59587
   R43        1.91280   0.00001  -0.00001  -0.00002  -0.00003   1.91277
   R44        2.52748  -0.00004  -0.00006   0.00008   0.00002   2.52750
   R45        2.03593   0.00002  -0.00014  -0.00016  -0.00030   2.03563
   R46        3.76775   0.00045   0.00147   0.00243   0.00392   3.77167
   R47        1.85076   0.00013  -0.00066  -0.00051  -0.00107   1.84969
   R48        2.59769   0.00050   0.00146   0.00104   0.00265   2.60034
   R49        3.61987   0.00023   0.00181   0.00440   0.00622   3.62609
   R50        2.38986   0.00030  -0.00054  -0.00052  -0.00096   2.38890
   R51        2.59265  -0.00014   0.00103   0.00150   0.00262   2.59527
   R52        2.86901  -0.00007  -0.00004  -0.00007  -0.00011   2.86890
   R53        4.58741   0.00013   0.02736   0.03281   0.06019   4.64760
   R54        2.76243   0.00008   0.00033   0.00039   0.00069   2.76312
   R55        1.91381   0.00001  -0.00003  -0.00001  -0.00004   1.91377
   R56        2.89917  -0.00003   0.00037   0.00037   0.00078   2.89995
   R57        2.07363   0.00023  -0.00005  -0.00024  -0.00029   2.07334
   R58        2.07087   0.00001  -0.00001   0.00012   0.00011   2.07098
   R59        2.41682   0.00016   0.00049   0.00076   0.00123   2.41805
   R60        2.55295   0.00037  -0.00007  -0.00047  -0.00054   2.55241
   R61        4.75944   0.00016  -0.06367  -0.07806  -0.14185   4.61759
   R62        1.91628  -0.00001  -0.00004  -0.00005  -0.00009   1.91619
   R63        2.78852  -0.00002   0.00022   0.00032   0.00054   2.78906
   R64        2.06641   0.00003  -0.00001  -0.00007  -0.00007   2.06633
   R65        2.06887  -0.00003  -0.00013   0.00004  -0.00009   2.06878
   R66        2.07077   0.00004  -0.00005   0.00014   0.00009   2.07087
   R67        2.07179  -0.00003  -0.00005  -0.00003  -0.00008   2.07171
   R68        2.06890   0.00004   0.00008   0.00008   0.00015   2.06905
   R69        2.06938  -0.00002  -0.00002  -0.00005  -0.00007   2.06931
   R70        2.08145   0.00001   0.00000   0.00005   0.00005   2.08149
   R71        2.07504   0.00004   0.00007   0.00013   0.00020   2.07524
   R72        2.92614  -0.00019  -0.00025  -0.00047  -0.00071   2.92543
   R73        2.91668  -0.00003  -0.00011  -0.00026  -0.00037   2.91631
   R74        2.07935  -0.00001  -0.00026  -0.00012  -0.00037   2.07897
   R75        2.06912  -0.00008  -0.00009  -0.00039  -0.00048   2.06864
   R76        2.88149   0.00009   0.00000  -0.00080  -0.00081   2.88069
   R77        2.40274  -0.00046  -0.00161  -0.00147  -0.00308   2.39967
   R78        4.11971   0.00035   0.01344   0.01660   0.03004   4.14976
   R79        2.57053  -0.00013   0.00138   0.00180   0.00319   2.57372
   R80        1.90952  -0.00001  -0.00001   0.00003   0.00002   1.90954
   R81        1.93637  -0.00019  -0.00117  -0.00090  -0.00207   1.93430
   R82        2.07443   0.00006  -0.00011   0.00027   0.00016   2.07459
   R83        2.07288   0.00002   0.00013   0.00004   0.00018   2.07306
   R84        2.07524   0.00003   0.00006   0.00019   0.00025   2.07549
    A1        1.93104   0.00004  -0.00051  -0.00025  -0.00079   1.93025
    A2        1.93885   0.00000  -0.00011  -0.00010  -0.00017   1.93868
    A3        1.93735  -0.00002   0.00045  -0.00010   0.00034   1.93769
    A4        1.89515   0.00000   0.00038   0.00044   0.00084   1.89599
    A5        1.88151  -0.00002  -0.00004   0.00005  -0.00003   1.88148
    A6        1.87793   0.00000  -0.00018  -0.00002  -0.00016   1.87777
    A7        1.97405   0.00032   0.00006   0.00088   0.00092   1.97497
    A8        1.91120  -0.00012  -0.00006  -0.00009  -0.00019   1.91101
    A9        1.90783  -0.00005  -0.00013  -0.00039  -0.00046   1.90737
   A10        1.89549  -0.00008   0.00010  -0.00020  -0.00010   1.89540
   A11        1.90157  -0.00014   0.00022  -0.00002   0.00020   1.90177
   A12        1.87086   0.00006  -0.00020  -0.00023  -0.00044   1.87043
   A13        1.99372   0.00007   0.00052   0.00118   0.00190   1.99562
   A14        1.94199   0.00002   0.00020   0.00049   0.00061   1.94259
   A15        1.92666  -0.00019   0.00010  -0.00009  -0.00001   1.92665
   A16        1.88678   0.00005   0.00004  -0.00030  -0.00029   1.88649
   A17        1.85817  -0.00003  -0.00072  -0.00075  -0.00156   1.85661
   A18        1.84906   0.00008  -0.00025  -0.00073  -0.00095   1.84810
   A19        2.16796  -0.00026  -0.00010  -0.00072  -0.00040   2.16756
   A20        1.97733   0.00016  -0.00063  -0.00075  -0.00136   1.97598
   A21        2.13746   0.00011   0.00076   0.00142   0.00174   2.13921
   A22        1.64916   0.00006  -0.01729  -0.02140  -0.03986   1.60930
   A23        1.97198  -0.00005   0.00569   0.00729   0.01246   1.98444
   A24        1.94282  -0.00007   0.00009   0.00049   0.00058   1.94341
   A25        1.92194   0.00006  -0.00006   0.00028   0.00029   1.92223
   A26        1.93781   0.00000  -0.00013  -0.00031  -0.00043   1.93737
   A27        1.88846   0.00000   0.00035   0.00039   0.00074   1.88920
   A28        1.88468   0.00005  -0.00061  -0.00109  -0.00177   1.88290
   A29        1.88634  -0.00004   0.00038   0.00023   0.00060   1.88693
   A30        1.96331  -0.00026  -0.00111  -0.00187  -0.00283   1.96048
   A31        1.90395   0.00001  -0.00017   0.00057   0.00035   1.90430
   A32        1.91120   0.00011   0.00086   0.00024   0.00105   1.91225
   A33        1.90808   0.00012  -0.00006   0.00084   0.00074   1.90883
   A34        1.91635   0.00007   0.00023   0.00025   0.00043   1.91679
   A35        1.85792  -0.00003   0.00033   0.00008   0.00042   1.85834
   A36        2.30057  -0.00020  -0.00033  -0.00169  -0.00182   2.29875
   A37        2.14922   0.00024  -0.00026   0.00108   0.00061   2.14982
   A38        1.83288  -0.00003   0.00047   0.00076   0.00123   1.83412
   A39        1.90763   0.00002  -0.00059  -0.00113  -0.00180   1.90583
   A40        2.25457   0.00004   0.00006  -0.00055  -0.00054   2.25403
   A41        2.11995  -0.00007   0.00035   0.00104   0.00134   2.12129
   A42        1.90022  -0.00007  -0.00024  -0.00018  -0.00042   1.89980
   A43        2.18942   0.00000  -0.00010  -0.00006  -0.00016   2.18926
   A44        2.19342   0.00007   0.00034   0.00019   0.00052   2.19393
   A45        1.90952  -0.00005  -0.00037  -0.00064  -0.00094   1.90858
   A46        2.18365   0.00008   0.00022   0.00068   0.00086   2.18451
   A47        2.18963  -0.00003   0.00013  -0.00006   0.00003   2.18966
   A48        1.87448   0.00014   0.00074   0.00124   0.00192   1.87641
   A49        2.12065   0.00034  -0.00276  -0.00237  -0.00488   2.11577
   A50        2.28017  -0.00048   0.00328   0.00338   0.00623   2.28640
   A51        1.94105   0.00002  -0.00059   0.00087   0.00028   1.94132
   A52        1.94101   0.00004   0.00044   0.00051   0.00095   1.94196
   A53        1.92335  -0.00005  -0.00007  -0.00055  -0.00061   1.92274
   A54        1.89086  -0.00001   0.00026  -0.00020   0.00004   1.89090
   A55        1.88393  -0.00001   0.00016  -0.00003   0.00014   1.88407
   A56        1.88160   0.00001  -0.00018  -0.00065  -0.00084   1.88076
   A57        1.97293  -0.00002   0.00006  -0.00004   0.00004   1.97297
   A58        1.90387   0.00001   0.00047  -0.00012   0.00034   1.90421
   A59        1.90549   0.00000  -0.00040   0.00057   0.00016   1.90566
   A60        1.91005   0.00002   0.00033  -0.00029   0.00003   1.91008
   A61        1.91105   0.00000  -0.00058  -0.00004  -0.00062   1.91043
   A62        1.85683  -0.00001   0.00013  -0.00008   0.00005   1.85687
   A63        2.31528  -0.00015   0.00042  -0.00065  -0.00020   2.31508
   A64        2.13894   0.00019  -0.00009   0.00063   0.00051   2.13945
   A65        1.82892  -0.00004  -0.00033   0.00001  -0.00031   1.82861
   A66        1.91137   0.00002   0.00060   0.00012   0.00070   1.91208
   A67        2.25293   0.00005  -0.00028  -0.00004  -0.00032   2.25261
   A68        2.11879  -0.00007  -0.00034  -0.00011  -0.00045   2.11834
   A69        1.90122  -0.00008  -0.00013  -0.00011  -0.00025   1.90097
   A70        2.19018  -0.00004  -0.00033   0.00000  -0.00033   2.18985
   A71        2.19168   0.00012   0.00045   0.00010   0.00055   2.19223
   A72        1.90917   0.00005   0.00049   0.00002   0.00052   1.90969
   A73        2.19067  -0.00005  -0.00020  -0.00042  -0.00061   2.19005
   A74        2.18333  -0.00001  -0.00032   0.00039   0.00008   2.18341
   A75        1.87408   0.00005  -0.00063  -0.00003  -0.00067   1.87342
   A76        2.20990  -0.00011  -0.00017  -0.00359  -0.00370   2.20620
   A77        2.19822   0.00006   0.00081   0.00354   0.00430   2.20252
   A78        1.83344   0.00005   0.00993   0.01342   0.02294   1.85638
   A79        1.93129   0.00020   0.00269   0.00366   0.00752   1.93882
   A80        2.03131  -0.00002   0.00025  -0.00199  -0.00288   2.02844
   A81        1.73025  -0.00021  -0.03614  -0.04582  -0.08294   1.64731
   A82        2.12263  -0.00003  -0.00099  -0.00040  -0.00134   2.12128
   A83        2.12271  -0.00006   0.00105   0.00098   0.00200   2.12471
   A84        2.03772   0.00009  -0.00002  -0.00054  -0.00058   2.03714
   A85        2.28041  -0.00013  -0.01230  -0.01648  -0.02864   2.25177
   A86        2.13144   0.00014  -0.00066   0.00032  -0.00045   2.13099
   A87        2.07652  -0.00005   0.00031  -0.00011   0.00022   2.07674
   A88        2.07367  -0.00009  -0.00007  -0.00056  -0.00060   2.07307
   A89        1.99577   0.00011   0.00139   0.00160   0.00293   1.99870
   A90        1.89936   0.00004   0.00005   0.00020   0.00016   1.89952
   A91        1.90390  -0.00001  -0.00054  -0.00054  -0.00097   1.90293
   A92        1.81765  -0.00006   0.00045  -0.00002   0.00049   1.81814
   A93        1.93883  -0.00007  -0.00119  -0.00050  -0.00173   1.93710
   A94        1.90491  -0.00001  -0.00014  -0.00079  -0.00094   1.90397
   A95        2.11204   0.00027   0.00103   0.00111   0.00207   2.11410
   A96        2.01791   0.00006  -0.00078   0.00067  -0.00008   2.01783
   A97        2.15174  -0.00032  -0.00030  -0.00159  -0.00185   2.14989
   A98        1.93942  -0.00028   0.01038   0.01274   0.02307   1.96249
   A99        2.05871   0.00007  -0.00050   0.00002  -0.00048   2.05823
   A100       2.16514  -0.00005   0.00055  -0.00012   0.00044   2.16558
   A101       2.04672  -0.00003  -0.00057   0.00001  -0.00056   2.04616
   A102       1.89596   0.00002  -0.00043  -0.00044  -0.00087   1.89509
   A103       1.91671   0.00006   0.00076   0.00119   0.00194   1.91866
   A104       1.92266   0.00004   0.00047   0.00085   0.00131   1.92397
   A105       1.89397   0.00000  -0.00033  -0.00003  -0.00036   1.89361
   A106       1.91330  -0.00011  -0.00017  -0.00108  -0.00125   1.91205
   A107       1.92082  -0.00001  -0.00032  -0.00049  -0.00082   1.92001
   A108       1.90319  -0.00009  -0.00018  -0.00008  -0.00026   1.90294
   A109       1.90520   0.00013  -0.00005  -0.00013  -0.00019   1.90501
   A110       1.97783  -0.00004   0.00013  -0.00004   0.00009   1.97792
   A111       1.87415  -0.00003  -0.00016  -0.00004  -0.00020   1.87395
   A112       1.89441   0.00005   0.00033   0.00035   0.00068   1.89509
   A113       1.90627  -0.00003  -0.00008  -0.00005  -0.00014   1.90613
   A114       1.84080   0.00004   0.00007   0.00121   0.00128   1.84208
   A115       1.93338  -0.00004   0.00038  -0.00049  -0.00010   1.93327
   A116       1.91927  -0.00010  -0.00137  -0.00067  -0.00204   1.91724
   A117       1.87875  -0.00007  -0.00034   0.00031  -0.00003   1.87872
   A118       1.90684  -0.00006  -0.00009   0.00042   0.00033   1.90717
   A119       1.97903   0.00022   0.00128  -0.00062   0.00067   1.97970
   A120       1.91996  -0.00018  -0.00122  -0.00137  -0.00259   1.91737
   A121       1.92260  -0.00001   0.00003   0.00096   0.00100   1.92359
   A122       2.02649   0.00019  -0.00063  -0.00263  -0.00326   2.02323
   A123       1.86290   0.00003   0.00077   0.00095   0.00172   1.86462
   A124       1.86643   0.00003   0.00213   0.00159   0.00371   1.87014
   A125       1.85752  -0.00006  -0.00091   0.00084  -0.00006   1.85746
   A126       2.38375  -0.00078   0.00404   0.00233   0.00637   2.39011
   A127       2.09709   0.00032   0.00184   0.00274   0.00458   2.10167
   A128       2.07188   0.00027   0.00039  -0.00047  -0.00007   2.07181
   A129       2.11399  -0.00059  -0.00229  -0.00218  -0.00446   2.10954
   A130       2.10614   0.00028   0.00260   0.00288   0.00547   2.11161
   A131       2.07294  -0.00017  -0.00446  -0.00382  -0.00828   2.06466
   A132       2.09793  -0.00010   0.00199   0.00151   0.00349   2.10142
   A133       1.93170  -0.00001   0.00055  -0.00020   0.00034   1.93204
   A134       1.93541   0.00000  -0.00039   0.00038  -0.00001   1.93541
   A135       1.94605  -0.00001  -0.00027  -0.00080  -0.00107   1.94498
   A136       1.88185   0.00002  -0.00016   0.00064   0.00048   1.88234
   A137       1.88287  -0.00001   0.00011  -0.00023  -0.00012   1.88274
   A138       1.88360   0.00001   0.00017   0.00025   0.00042   1.88402
   A139       1.73451   0.00026  -0.00082  -0.00255  -0.00338   1.73113
   A140       1.59086  -0.00009  -0.00587  -0.00304  -0.00879   1.58207
   A141       1.54979  -0.00015  -0.00565  -0.00840  -0.01415   1.53565
   A142       1.70383   0.00008  -0.00169  -0.00302  -0.00460   1.69923
   A143       2.95529  -0.00017   0.00636   0.00506   0.01124   2.96653
   A144       1.45150   0.00034  -0.00015   0.00045   0.00044   1.45194
   A145       1.55792  -0.00034   0.00406   0.00213   0.00616   1.56407
   A146       1.52024   0.00008   0.00037  -0.00046  -0.00026   1.51998
   A147       1.66491  -0.00035  -0.00053  -0.00181  -0.00231   1.66260
   A148       1.39738   0.00017   0.00232   0.00297   0.00528   1.40267
   A149       1.62788  -0.00008   0.00238   0.00451   0.00667   1.63455
   A150       1.45514   0.00029   0.00828   0.01040   0.01852   1.47367
   A151       1.59970  -0.00031  -0.00019   0.00113   0.00093   1.60063
   A152       3.12047  -0.00005   0.01307   0.01924   0.03126   3.15173
   A153       3.29242  -0.00008   0.00324  -0.00042   0.00278   3.29520
   A154       3.25362  -0.00007  -0.00734  -0.01143  -0.01875   3.23488
   A155       3.21816  -0.00016   0.00181   0.00206   0.00413   3.22229
   A156       3.29778  -0.00021  -0.00208  -0.00204  -0.00398   3.29380
   A157       3.29561  -0.00044   0.00104   0.00215   0.00319   3.29881
    D1        1.06978  -0.00001  -0.00169  -0.00077  -0.00240   1.06738
    D2       -3.09684   0.00003  -0.00157  -0.00050  -0.00205  -3.09889
    D3       -1.05213   0.00000  -0.00192  -0.00105  -0.00295  -1.05508
    D4       -1.03650  -0.00003  -0.00176  -0.00109  -0.00281  -1.03931
    D5        1.08006   0.00000  -0.00164  -0.00082  -0.00246   1.07760
    D6        3.12478  -0.00003  -0.00199  -0.00138  -0.00336   3.12141
    D7       -3.12528  -0.00002  -0.00177  -0.00093  -0.00273  -3.12801
    D8       -1.00872   0.00001  -0.00165  -0.00066  -0.00238  -1.01109
    D9        1.03600  -0.00001  -0.00200  -0.00122  -0.00328   1.03272
   D10       -1.23355  -0.00010  -0.00062  -0.00039  -0.00109  -1.23465
   D11        0.90871   0.00003   0.00000   0.00049   0.00044   0.90914
   D12        2.95652   0.00002  -0.00012  -0.00016  -0.00038   2.95615
   D13        2.92423  -0.00011  -0.00065  -0.00071  -0.00138   2.92285
   D14       -1.21669   0.00003  -0.00003   0.00017   0.00015  -1.21655
   D15        0.83112   0.00002  -0.00016  -0.00049  -0.00067   0.83045
   D16        0.89188  -0.00005  -0.00059  -0.00031  -0.00092   0.89096
   D17        3.03414   0.00008   0.00003   0.00057   0.00061   3.03475
   D18       -1.20123   0.00007  -0.00009  -0.00008  -0.00020  -1.20144
   D19       -0.31487   0.00014   0.00763   0.01888   0.02655  -0.28832
   D20        2.85775   0.00004   0.00622   0.02070   0.02675   2.88451
   D21       -2.48687   0.00003   0.00695   0.01763   0.02464  -2.46223
   D22        0.68575  -0.00007   0.00554   0.01945   0.02484   0.71059
   D23        1.81621  -0.00007   0.00757   0.01897   0.02662   1.84283
   D24       -1.29436  -0.00017   0.00616   0.02079   0.02683  -1.26753
   D25       -2.85149  -0.00008   0.01870   0.02422   0.04209  -2.80940
   D26        0.25632   0.00004   0.02021   0.02220   0.04182   0.29813
   D27        3.02542   0.00003  -0.00883  -0.01397  -0.02413   3.00129
   D28       -0.08576  -0.00006  -0.01019  -0.01214  -0.02389  -0.10965
   D29       -0.56230  -0.00012  -0.04984  -0.05392  -0.10340  -0.66569
   D30       -0.40672  -0.00018  -0.04945  -0.05445  -0.10594  -0.51266
   D31        1.73944   0.00006  -0.03461  -0.03590  -0.07214   1.66730
   D32       -1.00859   0.00000   0.00724   0.00723   0.01450  -0.99409
   D33        1.11172  -0.00001   0.00631   0.00746   0.01382   1.12554
   D34        3.13864   0.00001   0.00709   0.00801   0.01512  -3.12942
   D35       -3.10300   0.00000   0.00678   0.00623   0.01301  -3.08999
   D36       -0.98269  -0.00001   0.00585   0.00646   0.01233  -0.97036
   D37        1.04424   0.00001   0.00663   0.00701   0.01363   1.05786
   D38        1.09167   0.00002   0.00643   0.00596   0.01235   1.10402
   D39       -3.07121   0.00000   0.00550   0.00619   0.01168  -3.05953
   D40       -1.04428   0.00002   0.00628   0.00674   0.01297  -1.03131
   D41        0.14406  -0.00013   0.01935   0.01945   0.03880   0.18287
   D42       -3.03756  -0.00010   0.01445   0.02512   0.03957  -2.99799
   D43       -1.97389  -0.00004   0.02034   0.01938   0.03971  -1.93418
   D44        1.12767  -0.00002   0.01544   0.02505   0.04048   1.16815
   D45        2.27710  -0.00012   0.01985   0.01866   0.03852   2.31563
   D46       -0.90453  -0.00009   0.01495   0.02433   0.03929  -0.86523
   D47        3.10930  -0.00015  -0.00092  -0.00629  -0.00722   3.10208
   D48        0.01687   0.00007   0.00347   0.00906   0.01253   0.02939
   D49        0.00241  -0.00018   0.00334  -0.01122  -0.00789  -0.00548
   D50       -3.09002   0.00004   0.00773   0.00413   0.01186  -3.07816
   D51       -3.10765   0.00014   0.00123   0.00378   0.00502  -3.10262
   D52        0.01759   0.00002   0.00097   0.00028   0.00126   0.01885
   D53        0.00306   0.00015  -0.00255   0.00810   0.00556   0.00861
   D54        3.12829   0.00003  -0.00282   0.00460   0.00179   3.13008
   D55       -0.00713   0.00014  -0.00295   0.01041   0.00748   0.00035
   D56       -3.02762   0.00023  -0.01428  -0.00708  -0.02134  -3.04896
   D57        3.08979  -0.00005  -0.00695  -0.00358  -0.01054   3.07925
   D58        0.06930   0.00003  -0.01828  -0.02108  -0.03936   0.02994
   D59       -0.00769  -0.00007   0.00081  -0.00189  -0.00107  -0.00876
   D60        3.10526  -0.00009   0.00005  -0.00303  -0.00298   3.10229
   D61       -3.13288   0.00005   0.00108   0.00162   0.00272  -3.13016
   D62       -0.01992   0.00003   0.00033   0.00048   0.00081  -0.01911
   D63        0.00902  -0.00004   0.00128  -0.00512  -0.00385   0.00517
   D64        3.01445  -0.00005   0.01373   0.01398   0.02771   3.04216
   D65       -3.10381  -0.00003   0.00204  -0.00399  -0.00195  -3.10577
   D66       -0.09839  -0.00004   0.01448   0.01512   0.02960  -0.06878
   D67       -2.15922  -0.00001  -0.00849  -0.01671  -0.02508  -2.18430
   D68        1.01309   0.00002  -0.00692  -0.01395  -0.02105   0.99204
   D69        2.67761  -0.00032  -0.00743  -0.01585  -0.02331   2.65431
   D70       -0.61800   0.00011  -0.00847  -0.01800  -0.02650  -0.64450
   D71        1.13489   0.00002  -0.02260  -0.03843  -0.06088   1.07401
   D72       -1.97599   0.00006  -0.02103  -0.03566  -0.05685  -2.03284
   D73       -0.31146  -0.00029  -0.02155  -0.03757  -0.05911  -0.37058
   D74        2.67611   0.00015  -0.02259  -0.03971  -0.06231   2.61380
   D75       -1.05228  -0.00002  -0.00073  -0.00630  -0.00703  -1.05931
   D76        3.10174  -0.00004  -0.00153  -0.00582  -0.00734   3.09440
   D77        1.07934  -0.00004  -0.00172  -0.00597  -0.00768   1.07166
   D78        1.05681   0.00000  -0.00051  -0.00562  -0.00614   1.05067
   D79       -1.07235  -0.00001  -0.00131  -0.00514  -0.00645  -1.07880
   D80       -3.09476  -0.00001  -0.00150  -0.00529  -0.00679  -3.10155
   D81       -3.14079   0.00001  -0.00051  -0.00647  -0.00698   3.13542
   D82        1.01323   0.00000  -0.00131  -0.00598  -0.00729   1.00594
   D83       -1.00917   0.00000  -0.00150  -0.00614  -0.00763  -1.01680
   D84       -0.07952   0.00002  -0.01795  -0.02026  -0.03821  -0.11773
   D85        3.07295   0.00000  -0.01942  -0.01852  -0.03794   3.03500
   D86        2.04617   0.00003  -0.01707  -0.02065  -0.03772   2.00846
   D87       -1.08454   0.00001  -0.01855  -0.01891  -0.03746  -1.12200
   D88       -2.20802   0.00004  -0.01706  -0.02093  -0.03800  -2.24602
   D89        0.94445   0.00001  -0.01854  -0.01920  -0.03774   0.90672
   D90       -3.13375   0.00002  -0.00057   0.00271   0.00214  -3.13162
   D91       -0.00687  -0.00003  -0.00231  -0.00003  -0.00235  -0.00922
   D92       -0.00164   0.00004   0.00071   0.00120   0.00191   0.00027
   D93        3.12524  -0.00001  -0.00103  -0.00154  -0.00257   3.12267
   D94        3.13220   0.00001   0.00069  -0.00228  -0.00160   3.13060
   D95        0.00586   0.00001   0.00111  -0.00137  -0.00027   0.00559
   D96       -0.00112  -0.00001  -0.00045  -0.00095  -0.00140  -0.00252
   D97       -3.12746   0.00000  -0.00003  -0.00005  -0.00007  -3.12753
   D98        0.00387  -0.00006  -0.00072  -0.00103  -0.00175   0.00212
   D99        3.09992  -0.00008  -0.00047  -0.00264  -0.00312   3.09681
   D100      -3.12434  -0.00001   0.00086   0.00147   0.00233  -3.12202
   D101      -0.02830  -0.00003   0.00111  -0.00014   0.00096  -0.02733
   D102       0.00361  -0.00003   0.00002   0.00035   0.00036   0.00398
   D103      -3.13034   0.00007   0.00005   0.00158   0.00163  -3.12871
   D104       3.12993  -0.00003  -0.00041  -0.00056  -0.00098   3.12895
   D105      -0.00403   0.00007  -0.00038   0.00067   0.00029  -0.00374
   D106      -0.00455   0.00005   0.00043   0.00041   0.00084  -0.00372
   D107      -3.10099   0.00008   0.00022   0.00224   0.00246  -3.09853
   D108       3.12944  -0.00005   0.00039  -0.00082  -0.00043   3.12902
   D109       0.03301  -0.00002   0.00019   0.00101   0.00119   0.03420
   D110       0.32914   0.00004  -0.00452   0.00381  -0.00061   0.32853
   D111      -2.97899   0.00000  -0.01896  -0.01583  -0.03485  -3.01384
   D112       1.85869  -0.00009  -0.01018  -0.00437  -0.01456   1.84413
   D113      -2.96864   0.00024  -0.00244   0.00585   0.00337  -2.96527
   D114      -1.36824  -0.00005  -0.00292   0.00688   0.00399  -1.36426
   D115      -2.86615   0.00001  -0.00427   0.00178  -0.00240  -2.86855
   D116       0.10890  -0.00003  -0.01871  -0.01787  -0.03664   0.07226
   D117      -1.33660  -0.00012  -0.00993  -0.00641  -0.01635  -1.35295
   D118       0.11926   0.00022  -0.00219   0.00381   0.00158   0.12083
   D119       1.71965  -0.00008  -0.00267   0.00484   0.00220   1.72185
   D120       0.33993   0.00014   0.02936   0.03042   0.05711   0.39704
   D121      -1.86584   0.00001   0.02070   0.02170   0.04013  -1.82571
   D122       0.12744   0.00012   0.03421   0.04423   0.07817   0.20561
   D123      -2.84982   0.00016   0.04846   0.06367   0.11203  -2.73779
   D124      -1.42415   0.00029   0.04053   0.05299   0.09323  -1.33092
   D125      -2.86033  -0.00009   0.03169   0.04166   0.07327  -2.78706
   D126       1.83268   0.00020   0.03217   0.04114   0.07317   1.90584
   D127      -1.96320  -0.00008   0.01868   0.02497   0.04358  -1.91963
   D128       1.34272  -0.00005   0.03293   0.04441   0.07743   1.42015
   D129       2.76839   0.00008   0.02500   0.03373   0.05863   2.82702
   D130       1.33221  -0.00030   0.01615   0.02240   0.03867   1.37088
   D131      -0.25797  -0.00001   0.01664   0.02188   0.03857  -0.21940
   D132       0.87391  -0.00023  -0.00008   0.00158   0.00143   0.87534
   D133      -2.28587  -0.00012   0.00273   0.00467   0.00729  -2.27858
   D134       0.09703  -0.00002   0.00385   0.00418   0.00791   0.10495
   D135      -3.10521   0.00003  -0.00359  -0.00275  -0.00646  -3.11167
   D136      -3.02722  -0.00013   0.00116   0.00122   0.00231  -3.02491
   D137       0.05372  -0.00008  -0.00628  -0.00571  -0.01206   0.04166
   D138      -1.13774  -0.00006   0.00034   0.00098   0.00133  -1.13641
   D139       0.90487  -0.00007   0.00001   0.00082   0.00084   0.90571
   D140       3.03346  -0.00003  -0.00005   0.00062   0.00059   3.03405
   D141       1.98651   0.00005   0.00300   0.00392   0.00691   1.99343
   D142      -2.25406   0.00004   0.00268   0.00376   0.00642  -2.24764
   D143      -0.12547   0.00007   0.00262   0.00356   0.00617  -0.11930
   D144       3.12240   0.00005  -0.00480  -0.01128  -0.01614   3.10626
   D145       1.38413  -0.00022  -0.00472  -0.00975  -0.01450   1.36963
   D146      -1.57181  -0.00005  -0.01127  -0.01509  -0.02623  -1.59804
   D147      -0.18754   0.00020  -0.00780  -0.01060  -0.01847  -0.20600
   D148      -1.58559  -0.00002  -0.00258  -0.00119  -0.00381  -1.58941
   D149       0.43819   0.00000  -0.00115  -0.00012  -0.00133   0.43686
   D150       2.51485   0.00000  -0.00160  -0.00127  -0.00292   2.51193
   D151       1.61655  -0.00008   0.00484   0.00572   0.01050   1.62705
   D152      -2.64285  -0.00006   0.00627   0.00679   0.01299  -2.62986
   D153      -0.56619  -0.00005   0.00582   0.00563   0.01139  -0.55479
   D154       0.71313  -0.00001   0.00536   0.00257   0.00778   0.72091
   D155      -2.48532   0.00002   0.00446   0.00602   0.01034  -2.47498
   D156      -1.35752  -0.00009   0.00427   0.00148   0.00568  -1.35184
   D157       1.72722  -0.00005   0.00337   0.00493   0.00825   1.73546
   D158       2.87730   0.00000   0.00475   0.00267   0.00734   2.88464
   D159      -0.32115   0.00003   0.00385   0.00612   0.00990  -0.31124
   D160       0.96076  -0.00026  -0.00151   0.00063  -0.00110   0.95966
   D161      -2.11950  -0.00031  -0.00053  -0.00317  -0.00393  -2.12343
   D162       0.00271   0.00004   0.00011   0.00203   0.00214   0.00485
   D163      -2.96390   0.00004   0.00363   0.00264   0.00627  -2.95763
   D164       3.08601   0.00010  -0.00077   0.00567   0.00490   3.09091
   D165       0.11940   0.00009   0.00275   0.00628   0.00903   0.12843
   D166      -2.60222  -0.00011   0.00877   0.00919   0.01780  -2.58442
   D167       0.53743  -0.00016   0.00578   0.00517   0.01117   0.54860
   D168      -1.15003   0.00027   0.00824   0.00941   0.01764  -1.13239
   D169       2.16113  -0.00018   0.00827   0.00961   0.01788   2.17901
   D170      -2.96462  -0.00010  -0.01362  -0.01946  -0.03309  -2.99771
   D171      -0.89574  -0.00006  -0.01383  -0.01908  -0.03291  -0.92865
   D172       1.22264   0.00000  -0.01343  -0.01838  -0.03181   1.19083
   D173       0.35086  -0.00012  -0.01013  -0.01887  -0.02899   0.32186
   D174       2.41974  -0.00007  -0.01033  -0.01848  -0.02881   2.39092
   D175      -1.74507  -0.00001  -0.00994  -0.01778  -0.02771  -1.77279
   D176       1.06399   0.00002  -0.00425   0.00092  -0.00332   1.06067
   D177       3.11289  -0.00005  -0.00402   0.00184  -0.00219   3.11071
   D178      -1.05802  -0.00001  -0.00564   0.00181  -0.00383  -1.06185
   D179      -0.94028   0.00004  -0.00434  -0.00044  -0.00478  -0.94506
   D180       1.10862  -0.00004  -0.00412   0.00047  -0.00364   1.10498
   D181      -3.06229   0.00001  -0.00573   0.00045  -0.00528  -3.06758
   D182      -3.05161   0.00002  -0.00480  -0.00080  -0.00560  -3.05720
   D183      -1.00270  -0.00005  -0.00457   0.00011  -0.00446  -1.00716
   D184       1.10957  -0.00001  -0.00618   0.00009  -0.00610   1.10347
   D185      -3.07300   0.00001   0.00696  -0.00855  -0.00159  -3.07459
   D186      -0.98526   0.00002   0.00686  -0.00763  -0.00077  -0.98603
   D187       1.11418   0.00003   0.00663  -0.00759  -0.00096   1.11323
   D188      -1.06048  -0.00004   0.00623  -0.00723  -0.00100  -1.06148
   D189       1.02726  -0.00002   0.00613  -0.00630  -0.00017   1.02708
   D190       3.12671  -0.00002   0.00589  -0.00626  -0.00037   3.12634
   D191       1.03495  -0.00003   0.00657  -0.00694  -0.00037   1.03458
   D192       3.12268  -0.00001   0.00647  -0.00601   0.00046   3.12314
   D193      -1.06105   0.00000   0.00623  -0.00597   0.00026  -1.06079
   D194      -2.45286  -0.00010   0.01908   0.01725   0.03633  -2.41654
   D195       0.71091  -0.00005   0.02134   0.01233   0.03367   0.74458
   D196       1.68012  -0.00001   0.01945   0.01959   0.03904   1.71915
   D197      -1.43930   0.00004   0.02171   0.01466   0.03638  -1.40292
   D198      -0.30617  -0.00004   0.01802   0.01739   0.03540  -0.27077
   D199       2.85760   0.00002   0.02028   0.01246   0.03274   2.89034
   D200       3.13865   0.00013  -0.00444  -0.00780  -0.01223   3.12642
   D201      -0.02567   0.00009  -0.00673  -0.00273  -0.00946  -0.03512
   D202      -3.10096   0.00001   0.00549   0.00185   0.00738  -3.09357
   D203      -1.37163   0.00028   0.00477  -0.00069   0.00408  -1.36755
   D204       1.58350   0.00010   0.01121   0.00449   0.01567   1.59918
   D205       0.18480  -0.00005   0.00886   0.00137   0.01020   0.19500
   D206      -0.01255   0.00002   0.00008   0.00248   0.00256  -0.00999
   D207       3.01013   0.00006   0.00157   0.00800   0.00958   3.01970
   D208      -3.13174   0.00006   0.00234  -0.00256  -0.00023  -3.13197
   D209      -0.10906   0.00010   0.00383   0.00296   0.00678  -0.10228
         Item               Value     Threshold  Converged?
 Maximum Force            0.000781     0.000450     NO 
 RMS     Force            0.000132     0.000300     YES
 Maximum Displacement     0.373794     0.001800     NO 
 RMS     Displacement     0.092469     0.001200     NO 
 Predicted change in Energy=-6.608367D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.913369    0.859823    1.125501
      2          6           0       -6.187755   -0.109429   -0.043765
      3          6           0       -5.144665   -1.237692   -0.152877
      4          6           0       -3.769697   -0.778802   -0.626016
      5          8           0       -3.547470    0.323978   -1.188378
      6          8           0       -2.797102   -1.700091   -0.415815
      7          6           0       -3.114408    3.979053   -2.361523
      8          6           0       -1.791083    4.070716   -3.151987
      9          6           0       -0.750447    3.112688   -2.637844
     10          6           0       -0.828626    2.063508   -1.736892
     11          7           0        0.587265    3.119911   -3.076759
     12          6           0        1.263758    2.096464   -2.456536
     13          7           0        0.429034    1.445206   -1.637591
     14          6           0        3.980474    4.223051    1.880996
     15          6           0        4.336931    2.844558    2.475720
     16          6           0        3.572039    1.713280    1.841245
     17          6           0        2.535507    1.680036    0.921743
     18          7           0        3.828865    0.364068    2.140765
     19          6           0        2.965617   -0.424375    1.419551
     20          7           0        2.174218    0.351919    0.671252
     21          1           0       -4.942683    1.354921    0.996761
     22          1           0       -5.911569    0.327759    2.088329
     23          1           0       -6.683356    1.639909    1.179145
     24          1           0       -7.181771   -0.561804    0.080376
     25          1           0       -6.203555    0.453817   -0.985236
     26          1           0       -5.018990   -1.759049    0.805763
     27          1           0       -5.480440   -2.002409   -0.870086
     28          1           0       -3.518974    2.960250   -2.377307
     29          1           0       -3.861716    4.651752   -2.797590
     30          1           0       -2.966973    4.266716   -1.313308
     31          1           0       -1.990065    3.858317   -4.213806
     32          1           0       -1.405188    5.100719   -3.106625
     33          1           0       -1.688960    1.680659   -1.210147
     34          1           0        0.979513    3.762752   -3.752951
     35          1           0        2.296752    1.841637   -2.628098
     36          1           0        4.208568    4.264085    0.808790
     37          1           0        2.916256    4.451645    2.016475
     38          1           0        4.557282    5.009828    2.379182
     39          1           0        4.140387    2.857703    3.558517
     40          1           0        5.416935    2.668266    2.358223
     41          1           0        2.024795    2.498783    0.445754
     42          1           0        4.526282    0.029853    2.793794
     43          1           0        2.923529   -1.500176    1.455122
     44          8           0       -0.658969   -1.171644   -1.533251
     45          1           0       -0.899382   -0.658844   -2.331573
     46          1           0       -1.837412   -1.439879   -0.875370
     47          6           0        3.317847   -1.864621   -1.975493
     48          8           0        2.544802   -0.865421   -2.021115
     49          7           0        2.832430   -3.143479   -1.853002
     50          6           0        1.401078   -3.438799   -1.897663
     51          6           0        0.706268   -3.431021   -0.529406
     52          8           0        0.979159   -2.538557    0.346014
     53          7           0       -0.241391   -4.376658   -0.350389
     54          1           0        0.893297   -2.646181   -2.461297
     55          1           0        1.249495   -4.395954   -2.409432
     56          1           0        3.487510   -3.913526   -1.793808
     57          1           0       -0.423097   -5.017618   -1.114820
     58          6           0       -1.175799   -4.405267    0.791701
     59          1           0       -1.729208   -5.347977    0.765573
     60          1           0       -0.617392   -4.356307    1.732055
     61          1           0       -1.877684   -3.566081    0.728291
     62          6           0        4.825498   -1.712807   -2.069031
     63          1           0        5.084933   -1.325986   -3.061471
     64          1           0        5.158420   -0.973837   -1.332905
     65          1           0        5.366593   -2.651066   -1.907851
     66          6           0       -1.756287    0.427680    4.627351
     67          1           0       -1.738437   -0.607155    5.004248
     68          1           0       -2.597102    0.913261    5.140400
     69          6           0       -2.055168    0.453677    3.108631
     70          1           0       -3.040116    0.003946    2.913853
     71          1           0       -2.101885    1.486872    2.749964
     72          8           0       -0.680703    0.247648    1.117452
     73          6           0       -1.048343   -0.266350    2.218889
     74          7           0       -0.571597   -1.478047    2.618165
     75          1           0       -0.869247   -1.892504    3.490353
     76          1           0        0.018234   -2.005362    1.968728
     77          6           0       -0.444382    1.146315    5.006928
     78          1           0       -0.475180    2.199197    4.697555
     79          1           0       -0.283204    1.119153    6.091699
     80          1           0        0.423948    0.678330    4.523952
     81         29           0        0.694187   -0.269527   -0.514859
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0980843      0.0758301      0.0709463
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5105.1413961836 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33584 LenP2D=  121722.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.45D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999717    0.022186    0.002739   -0.008086 Ang=   2.72 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48871108     A.U. after   20 cycles
            NFock= 20  Conv=0.28D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33584 LenP2D=  121722.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000041050   -0.000155705    0.000132967
      3        6          -0.000188037    0.000131690    0.000247891
      4        6          -0.000582578    0.000272467   -0.000533340
      5        8           0.000871449    0.000385425    0.000241584
      6        8          -0.000048335   -0.000458086   -0.000091296
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000020504   -0.000005972    0.000104569
      9        6          -0.000514363   -0.000486339   -0.000067898
     10        6          -0.000184547    0.000408188   -0.000735565
     11        7           0.000179004    0.000206906   -0.000099119
     12        6          -0.000095502    0.000389162   -0.000280439
     13        7           0.000224770   -0.000090293    0.001339833
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000034198   -0.000015286   -0.000058040
     16        6          -0.000310328    0.000237429    0.000119202
     17        6           0.000343790   -0.000058046    0.000050450
     18        7           0.000144236    0.000098796    0.000226746
     19        6           0.000074392   -0.000147229   -0.000397203
     20        7          -0.000620546    0.000096996    0.000151065
     21        1           0.000019571   -0.000013022    0.000047139
     22        1          -0.000017362    0.000015957    0.000007848
     23        1           0.000023741    0.000011215   -0.000065149
     24        1           0.000010571    0.000052834    0.000018959
     25        1          -0.000034342    0.000032456   -0.000039628
     26        1           0.000036350   -0.000035554   -0.000033744
     27        1           0.000072529   -0.000170367   -0.000033525
     28        1          -0.000007355   -0.000111508    0.000036895
     29        1           0.000025810   -0.000017516    0.000029771
     30        1           0.000007675   -0.000011763   -0.000028303
     31        1          -0.000049769   -0.000063344    0.000027264
     32        1           0.000094388   -0.000005608    0.000012793
     33        1          -0.000056825   -0.000093774    0.000326225
     34        1           0.000001963    0.000010217   -0.000031370
     35        1           0.000027952   -0.000022614    0.000023496
     36        1           0.000035046    0.000050213    0.000035046
     37        1          -0.000032824    0.000054795   -0.000007128
     38        1          -0.000039206   -0.000025168    0.000025302
     39        1          -0.000037904   -0.000041312    0.000019680
     40        1           0.000025488   -0.000061463    0.000009139
     41        1          -0.000004674    0.000004391   -0.000050865
     42        1          -0.000074078   -0.000033023   -0.000022506
     43        1           0.000012310    0.000068627    0.000088307
     44        8           0.000283267   -0.000305082   -0.000118522
     45        1          -0.000754191    0.000005377   -0.000446778
     46        1           0.000520194    0.000469516    0.000305912
     47        6           0.000040926    0.000493555    0.000012472
     48        8           0.000087284   -0.000318265   -0.000317063
     49        7           0.000134686   -0.000336516   -0.000164708
     50        6          -0.000124137    0.000082739    0.000278022
     51        6          -0.000113345   -0.000275296   -0.000760243
     52        8          -0.000192229    0.000463279    0.001082120
     53        7           0.000202512   -0.000063835    0.000140984
     54        1           0.000048110    0.000029019   -0.000087921
     55        1           0.000051057   -0.000023972   -0.000063975
     56        1           0.000000336    0.000055254    0.000152544
     57        1          -0.000112566    0.000252935    0.000045101
     58        6          -0.000257612   -0.000021397   -0.000027124
     59        1           0.000136760   -0.000087888   -0.000039303
     60        1          -0.000001135    0.000056371    0.000003935
     61        1           0.000044736   -0.000019050   -0.000001360
     62        6           0.000055011   -0.000033516    0.000018144
     63        1           0.000006365    0.000004654    0.000012568
     64        1          -0.000055594    0.000002873   -0.000012626
     65        1           0.000003363   -0.000000505   -0.000012655
     66        6           0.000088805    0.000089164    0.000192653
     67        1           0.000003327    0.000014774   -0.000094725
     68        1          -0.000038512    0.000034449    0.000043810
     69        6          -0.000017205    0.000166026    0.000060551
     70        1           0.000138245   -0.000092618   -0.000066843
     71        1           0.000059343    0.000017553    0.000016702
     72        8           0.000591264   -0.000305068   -0.000057714
     73        6          -0.000555585    0.000047259    0.000108919
     74        7           0.000110750   -0.000327097   -0.000173623
     75        1          -0.000053959    0.000052426   -0.000098501
     76        1          -0.000035955    0.000079371    0.000091579
     77        6          -0.000023794   -0.000012762    0.000047335
     78        1           0.000019061   -0.000040961   -0.000076935
     79        1           0.000001173   -0.000010129   -0.000033242
     80        1          -0.000039989   -0.000010773    0.000023342
     81       29           0.000164382   -0.000573440   -0.000667036
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001339833 RMS     0.000233507

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001598091 RMS     0.000164511
 Search for a local minimum.
 Step number  27 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   26   27
 DE= -5.86D-05 DEPred=-6.61D-05 R= 8.86D-01
 TightC=F SS=  1.41D+00  RLast= 5.11D-01 DXNew= 1.7009D+00 1.5319D+00
 Trust test= 8.86D-01 RLast= 5.11D-01 DXMaxT set to 1.53D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1
 ITU=  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00078   0.00175   0.00229   0.00231   0.00231
     Eigenvalues ---    0.00232   0.00239   0.00337   0.00441   0.00456
     Eigenvalues ---    0.00545   0.00548   0.00598   0.00703   0.00734
     Eigenvalues ---    0.00910   0.00996   0.01069   0.01155   0.01250
     Eigenvalues ---    0.01289   0.01319   0.01444   0.01464   0.01477
     Eigenvalues ---    0.01613   0.01649   0.01776   0.01828   0.01839
     Eigenvalues ---    0.01918   0.01977   0.02000   0.02053   0.02152
     Eigenvalues ---    0.02222   0.02251   0.02279   0.02288   0.02326
     Eigenvalues ---    0.02515   0.02563   0.02773   0.02779   0.03115
     Eigenvalues ---    0.03230   0.03318   0.03416   0.03511   0.03767
     Eigenvalues ---    0.03905   0.03966   0.04134   0.04331   0.04619
     Eigenvalues ---    0.04659   0.04728   0.04754   0.04918   0.05175
     Eigenvalues ---    0.05179   0.05288   0.05380   0.05392   0.05407
     Eigenvalues ---    0.05419   0.05437   0.05471   0.05475   0.05508
     Eigenvalues ---    0.05528   0.05534   0.06160   0.06506   0.06907
     Eigenvalues ---    0.07297   0.07492   0.07553   0.07617   0.07795
     Eigenvalues ---    0.08330   0.08348   0.08452   0.09148   0.09332
     Eigenvalues ---    0.09440   0.09642   0.09865   0.09906   0.10089
     Eigenvalues ---    0.10145   0.10584   0.10791   0.11332   0.12127
     Eigenvalues ---    0.12255   0.12337   0.12814   0.12893   0.12934
     Eigenvalues ---    0.13248   0.13588   0.14175   0.14654   0.15308
     Eigenvalues ---    0.15850   0.15901   0.15909   0.15957   0.15979
     Eigenvalues ---    0.15990   0.15994   0.15995   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16001   0.16002   0.16003   0.16006   0.16008
     Eigenvalues ---    0.16010   0.16019   0.16036   0.16047   0.16066
     Eigenvalues ---    0.16090   0.16165   0.16248   0.16762   0.18591
     Eigenvalues ---    0.20248   0.21256   0.21799   0.21941   0.21959
     Eigenvalues ---    0.21992   0.22151   0.22337   0.22589   0.22792
     Eigenvalues ---    0.22907   0.23193   0.23589   0.23788   0.24197
     Eigenvalues ---    0.24301   0.24730   0.24853   0.25040   0.25228
     Eigenvalues ---    0.25553   0.26778   0.27920   0.27998   0.28157
     Eigenvalues ---    0.28166   0.28225   0.28270   0.28351   0.29596
     Eigenvalues ---    0.30063   0.30628   0.30854   0.31707   0.31793
     Eigenvalues ---    0.33513   0.33589   0.33611   0.33624   0.33633
     Eigenvalues ---    0.33636   0.33639   0.33682   0.33752   0.33771
     Eigenvalues ---    0.33900   0.33907   0.33926   0.33949   0.33956
     Eigenvalues ---    0.33966   0.34009   0.34022   0.34031   0.34047
     Eigenvalues ---    0.34065   0.34105   0.34114   0.34153   0.34167
     Eigenvalues ---    0.34171   0.34187   0.34199   0.34276   0.34277
     Eigenvalues ---    0.34335   0.34411   0.35079   0.35318   0.36273
     Eigenvalues ---    0.36317   0.36383   0.36439   0.39547   0.39592
     Eigenvalues ---    0.42522   0.42622   0.43460   0.45295   0.45425
     Eigenvalues ---    0.45434   0.45606   0.45618   0.45801   0.45906
     Eigenvalues ---    0.49223   0.49362   0.49496   0.49661   0.52670
     Eigenvalues ---    0.53007   0.55057   0.55154   0.55510   0.56758
     Eigenvalues ---    0.72222   0.74248   0.75823   0.799211000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-3.96275858D-05.
 DidBck=T Rises=F RFO-DIIS coefs:    0.52033    1.20193   -0.73548   -2.42603    2.43925
 Iteration  1 RMS(Cart)=  0.09028764 RMS(Int)=  0.00146645
 Iteration  2 RMS(Cart)=  0.00339500 RMS(Int)=  0.00056287
 Iteration  3 RMS(Cart)=  0.00002299 RMS(Int)=  0.00056286
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00056286
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00005   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00013   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00006   0.00000   0.00000   0.00000   1.76856
    X7        4.76000  -0.00027   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443  -0.00017   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00000   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537  -0.00006   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00001   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00000   0.00000   0.00000   0.00000   4.71564
    R1        2.91650  -0.00001  -0.00001   0.00022   0.00009   2.91660
    R2        2.07348  -0.00001   0.00007   0.00033   0.00054   2.07402
    R3        2.07881   0.00002   0.00006  -0.00001   0.00003   2.07885
    R4        2.07379  -0.00001  -0.00002  -0.00006  -0.00014   2.07365
    R5        2.91099   0.00009   0.00038   0.00149   0.00192   2.91291
    R6        2.07709   0.00003   0.00007  -0.00001   0.00006   2.07714
    R7        2.07342   0.00001  -0.00010  -0.00005  -0.00015   2.07327
    R8        2.88143  -0.00018  -0.00050  -0.00014  -0.00051   2.88093
    R9        2.07577  -0.00005  -0.00041  -0.00072  -0.00113   2.07464
   R10        2.08035  -0.00003   0.00007   0.00000   0.00008   2.08043
   R11        2.37667  -0.00055  -0.00115   0.00091  -0.00082   2.37585
   R12        2.56258  -0.00045   0.00275  -0.00274  -0.00092   2.56166
   R13        5.75830   0.00030  -0.18036   0.10668  -0.07244   5.68586
   R14        2.07001  -0.00031  -0.01047   0.01162   0.00081   2.07082
   R15        2.91804   0.00028  -0.00030   0.00112   0.00092   2.91896
   R16        2.07171  -0.00011   0.00009  -0.00033  -0.00027   2.07144
   R17        2.07108   0.00002  -0.00001   0.00011  -0.00001   2.07108
   R18        2.07289  -0.00003  -0.00006  -0.00004  -0.00002   2.07287
   R19        2.84407   0.00021  -0.00017   0.00014   0.00008   2.84415
   R20        2.08056  -0.00003  -0.00013  -0.00005  -0.00018   2.08038
   R21        2.08031  -0.00003  -0.00004  -0.00026  -0.00029   2.08002
   R22        2.61753   0.00021   0.00015  -0.00011   0.00012   2.61765
   R23        2.66054  -0.00009  -0.00013   0.00083   0.00082   2.66136
   R24        2.65496  -0.00033  -0.00168  -0.00060  -0.00229   2.65267
   R25        2.03899   0.00004  -0.00114   0.00120   0.00005   2.03904
   R26        2.59778   0.00010   0.00025  -0.00025   0.00004   2.59783
   R27        1.91258   0.00001   0.00000  -0.00003  -0.00003   1.91255
   R28        2.52939  -0.00002  -0.00012   0.00016  -0.00005   2.52934
   R29        2.03657  -0.00004   0.00001   0.00001   0.00002   2.03658
   R30        3.90545  -0.00047   0.00643  -0.00993  -0.00344   3.90200
   R31        2.91594  -0.00008   0.00036   0.00000   0.00027   2.91621
   R32        2.07297  -0.00005  -0.00011   0.00016   0.00008   2.07305
   R33        2.07282  -0.00005  -0.00004   0.00009   0.00025   2.07307
   R34        2.07002   0.00005   0.00000   0.00006  -0.00012   2.06989
   R35        2.84553   0.00002   0.00016  -0.00005   0.00029   2.84583
   R36        2.07977   0.00000  -0.00013  -0.00009  -0.00022   2.07955
   R37        2.07981  -0.00004   0.00006   0.00005   0.00010   2.07991
   R38        2.61915   0.00028   0.00034  -0.00016   0.00051   2.61966
   R39        2.65642  -0.00003   0.00041   0.00067   0.00099   2.65742
   R40        2.64371  -0.00008  -0.00018   0.00021   0.00029   2.64400
   R41        2.03331   0.00001   0.00013   0.00010   0.00023   2.03354
   R42        2.59587   0.00009   0.00011  -0.00016  -0.00020   2.59568
   R43        1.91277   0.00002   0.00001  -0.00005  -0.00003   1.91274
   R44        2.52750  -0.00009  -0.00026   0.00016  -0.00012   2.52738
   R45        2.03563   0.00005   0.00019  -0.00006   0.00013   2.03576
   R46        3.77167   0.00040  -0.00003   0.00792   0.00812   3.77979
   R47        1.84969   0.00020   0.00080   0.00027   0.00084   1.85054
   R48        2.60034   0.00037   0.02287  -0.01732   0.00503   2.60537
   R49        3.62609   0.00038  -0.00433   0.00774   0.00353   3.62962
   R50        2.38890   0.00027   0.00110   0.00039   0.00139   2.39029
   R51        2.59527  -0.00019  -0.00201   0.00068  -0.00141   2.59386
   R52        2.86890  -0.00001  -0.00001  -0.00027  -0.00028   2.86862
   R53        4.64760   0.00015  -0.03549   0.00654  -0.02871   4.61889
   R54        2.76312  -0.00022  -0.00005   0.00049   0.00050   2.76363
   R55        1.91377   0.00002   0.00010   0.00012   0.00022   1.91399
   R56        2.89995  -0.00017  -0.00066   0.00034  -0.00074   2.89921
   R57        2.07334   0.00002   0.00158   0.00041   0.00198   2.07532
   R58        2.07098   0.00004   0.00001   0.00029   0.00029   2.07127
   R59        2.41805   0.00040  -0.00086   0.00081  -0.00037   2.41768
   R60        2.55241   0.00008   0.00176   0.00002   0.00178   2.55419
   R61        4.61759   0.00033   0.11379  -0.02754   0.08649   4.70408
   R62        1.91619   0.00004  -0.00008   0.00003  -0.00005   1.91614
   R63        2.78906  -0.00011  -0.00061   0.00000  -0.00061   2.78845
   R64        2.06633   0.00002   0.00010   0.00004   0.00014   2.06647
   R65        2.06878   0.00002   0.00005  -0.00027  -0.00023   2.06856
   R66        2.07087   0.00004  -0.00016   0.00035   0.00019   2.07106
   R67        2.07171  -0.00001   0.00005  -0.00012  -0.00007   2.07164
   R68        2.06905   0.00001  -0.00008   0.00015   0.00008   2.06913
   R69        2.06931   0.00000  -0.00001  -0.00012  -0.00013   2.06918
   R70        2.08149   0.00001   0.00017   0.00019   0.00036   2.08185
   R71        2.07524  -0.00002   0.00004   0.00019   0.00023   2.07547
   R72        2.92543   0.00011  -0.00110  -0.00125  -0.00234   2.92308
   R73        2.91631   0.00005   0.00036  -0.00010   0.00026   2.91657
   R74        2.07897   0.00012   0.00010  -0.00019  -0.00009   2.07889
   R75        2.06864  -0.00002   0.00031  -0.00025   0.00006   2.06870
   R76        2.88069   0.00014   0.00093  -0.00119  -0.00026   2.88043
   R77        2.39967  -0.00008   0.00121  -0.00153  -0.00032   2.39935
   R78        4.14976   0.00017  -0.01047   0.01566   0.00519   4.15495
   R79        2.57372  -0.00020  -0.00225   0.00142  -0.00082   2.57289
   R80        1.90954  -0.00006   0.00006   0.00006   0.00012   1.90966
   R81        1.93430  -0.00002   0.00089  -0.00091  -0.00002   1.93428
   R82        2.07459   0.00004  -0.00008   0.00036   0.00028   2.07487
   R83        2.07306  -0.00003   0.00004   0.00003   0.00007   2.07313
   R84        2.07549   0.00001  -0.00011   0.00031   0.00021   2.07570
    A1        1.93025   0.00009   0.00039   0.00021   0.00057   1.93083
    A2        1.93868   0.00000   0.00024  -0.00010   0.00019   1.93887
    A3        1.93769  -0.00012  -0.00009  -0.00081  -0.00083   1.93686
    A4        1.89599  -0.00003  -0.00032   0.00077   0.00037   1.89636
    A5        1.88148   0.00001  -0.00017  -0.00024  -0.00046   1.88102
    A6        1.87777   0.00005  -0.00008   0.00018   0.00014   1.87792
    A7        1.97497   0.00029   0.00078   0.00161   0.00258   1.97755
    A8        1.91101  -0.00004  -0.00028   0.00049   0.00008   1.91109
    A9        1.90737  -0.00009   0.00027  -0.00067  -0.00040   1.90697
   A10        1.89540  -0.00011  -0.00025   0.00001  -0.00030   1.89510
   A11        1.90177  -0.00012  -0.00056  -0.00171  -0.00232   1.89945
   A12        1.87043   0.00006   0.00000   0.00021   0.00023   1.87066
   A13        1.99562  -0.00037  -0.00108  -0.00362  -0.00434   1.99128
   A14        1.94259   0.00014   0.00089   0.00172   0.00255   1.94515
   A15        1.92665  -0.00006  -0.00209  -0.00303  -0.00525   1.92140
   A16        1.88649   0.00012   0.00156   0.00153   0.00300   1.88949
   A17        1.85661   0.00020  -0.00032   0.00115   0.00066   1.85727
   A18        1.84810   0.00001   0.00119   0.00276   0.00399   1.85209
   A19        2.16756  -0.00065   0.00088  -0.00622  -0.00550   2.16206
   A20        1.97598   0.00041   0.00042   0.00405   0.00398   1.97996
   A21        2.13921   0.00024  -0.00123   0.00245   0.00178   2.14099
   A22        1.60930  -0.00001   0.02471  -0.00990   0.01686   1.62616
   A23        1.98444   0.00002  -0.00846   0.00106  -0.00694   1.97749
   A24        1.94341   0.00006  -0.00096   0.00000  -0.00097   1.94244
   A25        1.92223   0.00003   0.00006   0.00058   0.00067   1.92290
   A26        1.93737  -0.00002   0.00047   0.00001   0.00040   1.93777
   A27        1.88920  -0.00004  -0.00034   0.00091   0.00065   1.88985
   A28        1.88290  -0.00001   0.00161  -0.00096   0.00061   1.88351
   A29        1.88693  -0.00002  -0.00083  -0.00056  -0.00138   1.88556
   A30        1.96048   0.00008   0.00000  -0.00194  -0.00173   1.95875
   A31        1.90430  -0.00004  -0.00058   0.00015  -0.00056   1.90375
   A32        1.91225  -0.00004   0.00020   0.00024   0.00043   1.91268
   A33        1.90883  -0.00002  -0.00014   0.00046   0.00027   1.90910
   A34        1.91679   0.00002   0.00027   0.00113   0.00134   1.91813
   A35        1.85834  -0.00001   0.00026   0.00006   0.00034   1.85868
   A36        2.29875  -0.00031   0.00095  -0.00195  -0.00090   2.29785
   A37        2.14982   0.00044  -0.00008   0.00171   0.00154   2.15136
   A38        1.83412  -0.00013  -0.00094   0.00035  -0.00060   1.83352
   A39        1.90583   0.00012   0.00138  -0.00077   0.00051   1.90633
   A40        2.25403  -0.00003   0.00133  -0.00015   0.00129   2.25532
   A41        2.12129  -0.00007  -0.00229   0.00026  -0.00195   2.11934
   A42        1.89980   0.00002  -0.00008  -0.00013  -0.00015   1.89965
   A43        2.18926   0.00000  -0.00024  -0.00020  -0.00048   2.18878
   A44        2.19393  -0.00001   0.00033   0.00022   0.00051   2.19444
   A45        1.90858  -0.00001   0.00038  -0.00066  -0.00040   1.90818
   A46        2.18451   0.00000   0.00001   0.00089   0.00094   2.18545
   A47        2.18966   0.00001  -0.00041  -0.00022  -0.00057   2.18909
   A48        1.87641   0.00001  -0.00074   0.00115   0.00061   1.87702
   A49        2.11577   0.00052   0.00691  -0.00127   0.00628   2.12204
   A50        2.28640  -0.00053  -0.00990   0.00077  -0.00867   2.27773
   A51        1.94132  -0.00004  -0.00081   0.00101   0.00021   1.94153
   A52        1.94196  -0.00006   0.00018   0.00059   0.00068   1.94264
   A53        1.92274   0.00002  -0.00002  -0.00071  -0.00061   1.92214
   A54        1.89090   0.00003   0.00032  -0.00019  -0.00003   1.89087
   A55        1.88407   0.00002  -0.00054  -0.00032  -0.00075   1.88332
   A56        1.88076   0.00003   0.00091  -0.00043   0.00047   1.88123
   A57        1.97297  -0.00010  -0.00036   0.00030   0.00046   1.97343
   A58        1.90421  -0.00004   0.00067  -0.00019   0.00039   1.90460
   A59        1.90566   0.00002  -0.00086   0.00034  -0.00077   1.90489
   A60        1.91008   0.00008   0.00072  -0.00037   0.00021   1.91029
   A61        1.91043   0.00005  -0.00022   0.00004  -0.00031   1.91012
   A62        1.85687  -0.00001   0.00008  -0.00015  -0.00001   1.85686
   A63        2.31508  -0.00017  -0.00046  -0.00070  -0.00063   2.31446
   A64        2.13945   0.00016   0.00071   0.00070   0.00092   2.14037
   A65        1.82861   0.00000  -0.00024   0.00000  -0.00026   1.82835
   A66        1.91208  -0.00006   0.00006  -0.00012  -0.00015   1.91192
   A67        2.25261   0.00006   0.00062   0.00010   0.00077   2.25337
   A68        2.11834   0.00000  -0.00066  -0.00003  -0.00064   2.11771
   A69        1.90097  -0.00006  -0.00002   0.00003   0.00008   1.90105
   A70        2.18985  -0.00001  -0.00063  -0.00023  -0.00089   2.18896
   A71        2.19223   0.00007   0.00066   0.00019   0.00082   2.19305
   A72        1.90969   0.00007   0.00004  -0.00014   0.00005   1.90973
   A73        2.19005  -0.00010   0.00042  -0.00067  -0.00030   2.18975
   A74        2.18341   0.00003  -0.00056   0.00080   0.00018   2.18359
   A75        1.87342   0.00005   0.00016   0.00023   0.00030   1.87372
   A76        2.20620   0.00022  -0.00132  -0.00173  -0.00229   2.20391
   A77        2.20252  -0.00027   0.00111   0.00126   0.00169   2.20421
   A78        1.85638   0.00004  -0.02259   0.01683  -0.00597   1.85041
   A79        1.93882   0.00017   0.00515   0.01646   0.01965   1.95846
   A80        2.02844   0.00011   0.00229   0.00671   0.01167   2.04011
   A81        1.64731  -0.00017   0.05975  -0.03439   0.02615   1.67345
   A82        2.12128   0.00013   0.00086   0.00182   0.00287   2.12415
   A83        2.12471  -0.00007  -0.00148  -0.00092  -0.00249   2.12221
   A84        2.03714  -0.00006   0.00061  -0.00084  -0.00034   2.03679
   A85        2.25177  -0.00022   0.01985  -0.00869   0.01147   2.26324
   A86        2.13099   0.00012   0.00155   0.00258   0.00449   2.13548
   A87        2.07674  -0.00005  -0.00078  -0.00150  -0.00236   2.07438
   A88        2.07307  -0.00006  -0.00049  -0.00168  -0.00231   2.07076
   A89        1.99870  -0.00009   0.00002   0.00253   0.00270   2.00140
   A90        1.89952   0.00000   0.00127   0.00076   0.00219   1.90171
   A91        1.90293   0.00008   0.00007  -0.00105  -0.00121   1.90172
   A92        1.81814   0.00007  -0.00155  -0.00002  -0.00179   1.81635
   A93        1.93710   0.00000  -0.00033  -0.00100  -0.00120   1.93590
   A94        1.90397  -0.00007   0.00055  -0.00130  -0.00073   1.90324
   A95        2.11410   0.00027   0.00101   0.00241   0.00301   2.11712
   A96        2.01783   0.00009  -0.00073   0.00022  -0.00028   2.01755
   A97        2.14989  -0.00037  -0.00054  -0.00237  -0.00271   2.14718
   A98        1.96249  -0.00028  -0.01943   0.00883  -0.01087   1.95163
   A99        2.05823   0.00011   0.00092   0.00006   0.00099   2.05923
   A100       2.16558  -0.00014  -0.00105   0.00002  -0.00101   2.16457
   A101       2.04616   0.00003   0.00050  -0.00089  -0.00037   2.04579
   A102       1.89509   0.00004   0.00033   0.00018   0.00051   1.89560
   A103       1.91866   0.00003   0.00043   0.00065   0.00109   1.91974
   A104       1.92397  -0.00001  -0.00059  -0.00001  -0.00059   1.92338
   A105       1.89361   0.00002   0.00071   0.00028   0.00099   1.89460
   A106       1.91205  -0.00009  -0.00170  -0.00053  -0.00222   1.90982
   A107       1.92001   0.00002   0.00082  -0.00057   0.00024   1.92025
   A108       1.90294  -0.00002  -0.00027  -0.00040  -0.00067   1.90227
   A109       1.90501   0.00009   0.00094   0.00027   0.00122   1.90623
   A110       1.97792  -0.00002  -0.00032  -0.00021  -0.00052   1.97739
   A111       1.87395  -0.00003  -0.00014  -0.00019  -0.00033   1.87362
   A112       1.89509   0.00000  -0.00034   0.00066   0.00031   1.89540
   A113       1.90613  -0.00002   0.00012  -0.00014  -0.00001   1.90612
   A114       1.84208  -0.00002  -0.00171   0.00128  -0.00043   1.84165
   A115       1.93327  -0.00002   0.00046  -0.00079  -0.00032   1.93296
   A116       1.91724   0.00013   0.00014  -0.00052  -0.00037   1.91686
   A117       1.87872   0.00010  -0.00097   0.00024  -0.00074   1.87798
   A118       1.90717  -0.00001  -0.00117   0.00006  -0.00111   1.90605
   A119       1.97970  -0.00017   0.00285  -0.00014   0.00271   1.98241
   A120       1.91737   0.00009  -0.00055  -0.00157  -0.00214   1.91523
   A121       1.92359   0.00001  -0.00036   0.00104   0.00071   1.92430
   A122       2.02323  -0.00014   0.00553  -0.00220   0.00334   2.02657
   A123       1.86462  -0.00007  -0.00157   0.00058  -0.00098   1.86364
   A124       1.87014   0.00002  -0.00303   0.00115  -0.00188   1.86826
   A125       1.85746   0.00009  -0.00065   0.00127   0.00065   1.85812
   A126       2.39011  -0.00160  -0.00556   0.00564   0.00008   2.39019
   A127       2.10167   0.00065  -0.00385   0.00262  -0.00122   2.10046
   A128       2.07181  -0.00013   0.00185   0.00034   0.00220   2.07401
   A129       2.10954  -0.00053   0.00179  -0.00290  -0.00109   2.10845
   A130       2.11161   0.00006  -0.00134   0.00393   0.00261   2.11423
   A131       2.06466   0.00008   0.00429  -0.00391   0.00040   2.06507
   A132       2.10142  -0.00014  -0.00366   0.00036  -0.00329   2.09814
   A133       1.93204  -0.00009   0.00017  -0.00039  -0.00022   1.93182
   A134       1.93541   0.00001  -0.00042   0.00037  -0.00005   1.93536
   A135       1.94498   0.00007   0.00108  -0.00040   0.00068   1.94566
   A136       1.88234   0.00004  -0.00061   0.00066   0.00005   1.88239
   A137       1.88274  -0.00001  -0.00017  -0.00068  -0.00085   1.88189
   A138       1.88402  -0.00003  -0.00010   0.00046   0.00036   1.88438
   A139       1.73113   0.00001   0.00531  -0.00145   0.00421   1.73534
   A140       1.58207   0.00041   0.00715   0.00348   0.01043   1.59250
   A141       1.53565  -0.00004   0.00745  -0.00212   0.00508   1.54073
   A142       1.69923   0.00002   0.00262  -0.00589  -0.00334   1.69589
   A143       2.96653  -0.00044  -0.01208  -0.00218  -0.01447   2.95207
   A144       1.45194   0.00023   0.00663   0.00503   0.01145   1.46339
   A145       1.56407  -0.00054  -0.01038  -0.00505  -0.01585   1.54822
   A146       1.51998  -0.00002   0.00563   0.00123   0.00740   1.52738
   A147       1.66260  -0.00030  -0.00666  -0.00565  -0.01250   1.65010
   A148       1.40267   0.00010  -0.00173   0.00299   0.00139   1.40405
   A149       1.63455   0.00006  -0.00920   0.00048  -0.00822   1.62633
   A150       1.47367   0.00010  -0.00932   0.01132   0.00239   1.47606
   A151       1.60063  -0.00020  -0.00336  -0.00541  -0.00907   1.59157
   A152       3.15173  -0.00003  -0.02787   0.02220  -0.00377   3.14795
   A153       3.29520  -0.00052  -0.00507  -0.00650  -0.01164   3.28356
   A154       3.23488  -0.00002   0.01007  -0.00800   0.00174   3.23662
   A155       3.22229  -0.00018  -0.00356  -0.01218  -0.01568   3.20661
   A156       3.29380  -0.00016   0.00034  -0.01090  -0.01077   3.28304
   A157       3.29881  -0.00021  -0.01476  -0.00498  -0.01980   3.27901
    D1        1.06738   0.00000  -0.00272   0.00048  -0.00222   1.06516
    D2       -3.09889   0.00002  -0.00272   0.00192  -0.00080  -3.09969
    D3       -1.05508   0.00002  -0.00272   0.00206  -0.00071  -1.05579
    D4       -1.03931  -0.00002  -0.00274  -0.00057  -0.00320  -1.04251
    D5        1.07760   0.00000  -0.00274   0.00087  -0.00178   1.07582
    D6        3.12141   0.00000  -0.00274   0.00101  -0.00169   3.11972
    D7       -3.12801  -0.00001  -0.00273  -0.00020  -0.00296  -3.13097
    D8       -1.01109   0.00002  -0.00273   0.00124  -0.00154  -1.01264
    D9        1.03272   0.00001  -0.00273   0.00138  -0.00145   1.03127
   D10       -1.23465   0.00005   0.00008   0.02379   0.02372  -1.21092
   D11        0.90914   0.00004   0.00204   0.02445   0.02645   0.93560
   D12        2.95615   0.00009   0.00274   0.02702   0.02966   2.98581
   D13        2.92285  -0.00001   0.00009   0.02210   0.02213   2.94497
   D14       -1.21655  -0.00002   0.00206   0.02276   0.02486  -1.19169
   D15        0.83045   0.00003   0.00276   0.02534   0.02806   0.85852
   D16        0.89096   0.00004   0.00053   0.02279   0.02328   0.91423
   D17        3.03475   0.00003   0.00250   0.02345   0.02601   3.06075
   D18       -1.20144   0.00009   0.00320   0.02602   0.02921  -1.17222
   D19       -0.28832   0.00016  -0.00992  -0.01572  -0.02601  -0.31433
   D20        2.88451  -0.00002  -0.01246  -0.02559  -0.03751   2.84699
   D21       -2.46223   0.00016  -0.01153  -0.01659  -0.02859  -2.49083
   D22        0.71059  -0.00003  -0.01407  -0.02646  -0.04009   0.67050
   D23        1.84283   0.00000  -0.01346  -0.02101  -0.03489   1.80794
   D24       -1.26753  -0.00019  -0.01600  -0.03089  -0.04639  -1.31392
   D25       -2.80940  -0.00038  -0.02461  -0.01813  -0.04131  -2.85071
   D26        0.29813  -0.00018  -0.02181  -0.00735  -0.02876   0.26938
   D27        3.00129   0.00027   0.01236   0.00942   0.02414   3.02543
   D28       -0.10965   0.00011   0.00984  -0.00010   0.01294  -0.09671
   D29       -0.66569   0.00028   0.05567   0.00427   0.05781  -0.60789
   D30       -0.51266  -0.00001   0.05795  -0.01857   0.04529  -0.46737
   D31        1.66730   0.00031   0.04277   0.02739   0.07304   1.74034
   D32       -0.99409   0.00001  -0.00480   0.00955   0.00485  -0.98924
   D33        1.12554   0.00001  -0.00538   0.00897   0.00368   1.12922
   D34       -3.12942  -0.00004  -0.00528   0.00926   0.00402  -3.12541
   D35       -3.08999   0.00000  -0.00379   0.00803   0.00422  -3.08577
   D36       -0.97036   0.00000  -0.00437   0.00744   0.00304  -0.96732
   D37        1.05786  -0.00005  -0.00427   0.00773   0.00338   1.06124
   D38        1.10402   0.00002  -0.00309   0.00834   0.00524   1.10927
   D39       -3.05953   0.00003  -0.00367   0.00776   0.00407  -3.05546
   D40       -1.03131  -0.00003  -0.00358   0.00805   0.00441  -1.02691
   D41        0.18287  -0.00007  -0.04092  -0.02207  -0.06310   0.11977
   D42       -2.99799  -0.00010  -0.04360  -0.01766  -0.06134  -3.05933
   D43       -1.93418  -0.00006  -0.04009  -0.02130  -0.06144  -1.99562
   D44        1.16815  -0.00009  -0.04277  -0.01689  -0.05968   1.10847
   D45        2.31563  -0.00005  -0.04048  -0.02228  -0.06278   2.25284
   D46       -0.86523  -0.00008  -0.04316  -0.01788  -0.06102  -0.92626
   D47        3.10208   0.00016   0.00289  -0.00415  -0.00138   3.10069
   D48        0.02939  -0.00013  -0.00553   0.00689   0.00123   0.03063
   D49       -0.00548   0.00018   0.00521  -0.00800  -0.00295  -0.00843
   D50       -3.07816  -0.00011  -0.00320   0.00304  -0.00033  -3.07849
   D51       -3.10262  -0.00010  -0.00185   0.00358   0.00183  -3.10079
   D52        0.01885  -0.00003  -0.00168  -0.00189  -0.00360   0.01525
   D53        0.00861  -0.00013  -0.00389   0.00693   0.00318   0.01179
   D54        3.13008  -0.00006  -0.00371   0.00146  -0.00226   3.12782
   D55        0.00035  -0.00016  -0.00472   0.00628   0.00167   0.00202
   D56       -3.04896  -0.00002   0.01950  -0.00021   0.01866  -3.03030
   D57        3.07925   0.00010   0.00302  -0.00378  -0.00056   3.07868
   D58        0.02994   0.00024   0.02724  -0.01027   0.01643   0.04637
   D59       -0.00876   0.00004   0.00108  -0.00326  -0.00226  -0.01102
   D60        3.10229   0.00006   0.00004  -0.00286  -0.00308   3.09920
   D61       -3.13016  -0.00003   0.00091   0.00223   0.00321  -3.12695
   D62       -0.01911  -0.00001  -0.00013   0.00263   0.00239  -0.01673
   D63        0.00517   0.00007   0.00218  -0.00178   0.00039   0.00556
   D64        3.04216   0.00000  -0.02220   0.00543  -0.01750   3.02466
   D65       -3.10577   0.00005   0.00321  -0.00221   0.00118  -3.10459
   D66       -0.06878  -0.00003  -0.02117   0.00500  -0.01670  -0.08549
   D67       -2.18430   0.00009   0.02139   0.00688   0.02772  -2.15658
   D68        0.99204   0.00018   0.02008   0.00785   0.02823   1.02027
   D69        2.65431  -0.00014   0.01354   0.00206   0.01546   2.66977
   D70       -0.64450   0.00007   0.02830   0.00703   0.03526  -0.60924
   D71        1.07401   0.00020   0.04995  -0.00130   0.04820   1.12220
   D72       -2.03284   0.00030   0.04863  -0.00033   0.04871  -1.98414
   D73       -0.37058  -0.00002   0.04209  -0.00612   0.03594  -0.33464
   D74        2.61380   0.00018   0.05685  -0.00115   0.05573   2.66954
   D75       -1.05931   0.00002  -0.00020  -0.00780  -0.00780  -1.06710
   D76        3.09440   0.00001  -0.00135  -0.00739  -0.00866   3.08574
   D77        1.07166   0.00003  -0.00134  -0.00729  -0.00844   1.06322
   D78        1.05067   0.00000  -0.00022  -0.00695  -0.00722   1.04345
   D79       -1.07880  -0.00002  -0.00137  -0.00655  -0.00809  -1.08689
   D80       -3.10155   0.00001  -0.00136  -0.00645  -0.00786  -3.10941
   D81        3.13542   0.00001   0.00101  -0.00758  -0.00660   3.12882
   D82        1.00594  -0.00001  -0.00014  -0.00718  -0.00746   0.99848
   D83       -1.01680   0.00002  -0.00013  -0.00708  -0.00724  -1.02404
   D84       -0.11773   0.00005   0.03489  -0.00678   0.02800  -0.08973
   D85        3.03500   0.00007   0.02919  -0.00651   0.02254   3.05755
   D86        2.00846  -0.00001   0.03602  -0.00708   0.02896   2.03742
   D87       -1.12200   0.00002   0.03032  -0.00681   0.02351  -1.09849
   D88       -2.24602   0.00005   0.03640  -0.00745   0.02889  -2.21712
   D89        0.90672   0.00008   0.03070  -0.00718   0.02344   0.93015
   D90       -3.13162   0.00000  -0.00521   0.00261  -0.00271  -3.13432
   D91       -0.00922   0.00001  -0.00381  -0.00041  -0.00425  -0.01347
   D92        0.00027  -0.00002  -0.00025   0.00238   0.00205   0.00232
   D93        3.12267  -0.00001   0.00115  -0.00065   0.00051   3.12318
   D94        3.13060   0.00001   0.00505  -0.00205   0.00307   3.13367
   D95        0.00559  -0.00003   0.00398  -0.00141   0.00259   0.00818
   D96       -0.00252   0.00003   0.00069  -0.00184  -0.00107  -0.00360
   D97       -3.12753  -0.00001  -0.00037  -0.00119  -0.00156  -3.12909
   D98        0.00212   0.00000  -0.00029  -0.00209  -0.00232  -0.00020
   D99        3.09681  -0.00006  -0.00127  -0.00743  -0.00861   3.08819
   D100      -3.12202   0.00000  -0.00157   0.00067  -0.00093  -3.12295
   D101      -0.02733  -0.00007  -0.00255  -0.00467  -0.00723  -0.03456
   D102       0.00398  -0.00003  -0.00091   0.00061  -0.00033   0.00364
   D103      -3.12871   0.00003   0.00373   0.00271   0.00637  -3.12235
   D104       3.12895   0.00001   0.00015  -0.00004   0.00013   3.12909
   D105      -0.00374   0.00006   0.00478   0.00206   0.00683   0.00310
   D106      -0.00372   0.00002   0.00073   0.00088   0.00160  -0.00212
   D107      -3.09853   0.00006   0.00182   0.00631   0.00803  -3.09050
   D108       3.12902  -0.00004  -0.00387  -0.00121  -0.00508   3.12394
   D109       0.03420   0.00000  -0.00278   0.00422   0.00136   0.03556
   D110       0.32853   0.00007   0.01130   0.00123   0.01247   0.34100
   D111      -3.01384   0.00003   0.02704  -0.00192   0.02510  -2.98875
   D112       1.84413   0.00007   0.01949   0.00010   0.01909   1.86323
   D113      -2.96527   0.00024   0.01096   0.01212   0.02324  -2.94203
   D114      -1.36426   0.00006   0.00780   0.00695   0.01479  -1.34946
   D115      -2.86855   0.00001   0.01009  -0.00514   0.00495  -2.86360
   D116       0.07226  -0.00003   0.02583  -0.00829   0.01757   0.08983
   D117      -1.35295   0.00001   0.01828  -0.00627   0.01157  -1.34138
   D118       0.12083   0.00017   0.00975   0.00575   0.01571   0.13655
   D119       1.72185   0.00000   0.00659   0.00058   0.00727   1.72912
   D120       0.39704  -0.00008  -0.03219   0.00044  -0.02662   0.37042
   D121      -1.82571  -0.00037  -0.02314  -0.03089  -0.05045  -1.87616
   D122       0.20561   0.00016  -0.05448   0.04760  -0.00660   0.19901
   D123      -2.73779   0.00020  -0.07009   0.05076  -0.01916  -2.75695
   D124      -1.33092   0.00016  -0.06220   0.04945  -0.01242  -1.34334
   D125      -2.78706  -0.00001  -0.05380   0.03654  -0.01725  -2.80431
   D126       1.90584   0.00020  -0.05191   0.04194  -0.00950   1.89634
   D127      -1.91963  -0.00012  -0.03019   0.00635  -0.02415  -1.94377
   D128       1.42015  -0.00008  -0.04580   0.00951  -0.03670   1.38345
   D129       2.82702  -0.00012  -0.03791   0.00820  -0.02997   2.79706
   D130       1.37088  -0.00029  -0.02951  -0.00471  -0.03479   1.33609
   D131      -0.21940  -0.00008  -0.02762   0.00069  -0.02704  -0.24645
   D132       0.87534  -0.00010  -0.01381  -0.00543  -0.01824   0.85710
   D133      -2.27858  -0.00010  -0.01488   0.00011  -0.01378  -2.29236
   D134       0.10495  -0.00004  -0.00247   0.01010   0.00819   0.11314
   D135      -3.11167   0.00004   0.00432   0.00056   0.00529  -3.10638
   D136      -3.02491  -0.00004  -0.00144   0.00482   0.00396  -3.02096
   D137       0.04166   0.00004   0.00535  -0.00472   0.00106   0.04271
   D138      -1.13641  -0.00001  -0.00689   0.00543  -0.00145  -1.13786
   D139       0.90571   0.00000  -0.00668   0.00513  -0.00154   0.90417
   D140       3.03405   0.00002  -0.00605   0.00501  -0.00103   3.03302
   D141       1.99343  -0.00001  -0.00791   0.01074   0.00282   1.99625
   D142      -2.24764   0.00000  -0.00770   0.01044   0.00273  -2.24491
   D143      -0.11930   0.00002  -0.00707   0.01032   0.00324  -0.11606
   D144       3.10626  -0.00029   0.01508  -0.01625  -0.00081   3.10545
   D145       1.36963  -0.00030   0.01075  -0.01478  -0.00384   1.36578
   D146      -1.59804   0.00013   0.02287  -0.01276   0.01049  -1.58755
   D147      -0.20600   0.00028   0.02121  -0.00782   0.01355  -0.19245
   D148      -1.58941   0.00000  -0.00538  -0.00596  -0.01118  -1.60059
   D149       0.43686   0.00003  -0.00646  -0.00394  -0.01030   0.42656
   D150       2.51193   0.00000  -0.00501  -0.00568  -0.01062   2.50131
   D151       1.62705  -0.00008  -0.01215   0.00354  -0.00828   1.61877
   D152      -2.62986  -0.00004  -0.01323   0.00557  -0.00741  -2.63727
   D153      -0.55479  -0.00008  -0.01178   0.00383  -0.00772  -0.56251
   D154       0.72091  -0.00007   0.00304   0.00273   0.00608   0.72699
   D155      -2.47498  -0.00006  -0.00180   0.00789   0.00633  -2.46865
   D156      -1.35184  -0.00007   0.00249   0.00045   0.00313  -1.34871
   D157       1.73546  -0.00006  -0.00234   0.00560   0.00338   1.73884
   D158       2.88464  -0.00002   0.00288   0.00246   0.00556   2.89020
   D159      -0.31124  -0.00001  -0.00195   0.00762   0.00581  -0.30543
   D160       0.95966  -0.00011  -0.01057  -0.01192  -0.02218   0.93748
   D161      -2.12343  -0.00014  -0.00537  -0.01757  -0.02255  -2.14598
   D162       0.00485   0.00009   0.00605  -0.00035   0.00574   0.01059
   D163      -2.95763   0.00007   0.00312   0.00520   0.00837  -2.94926
   D164       3.09091   0.00013   0.00116   0.00508   0.00620   3.09711
   D165       0.12843   0.00010  -0.00176   0.01064   0.00883   0.13726
   D166      -2.58442  -0.00012  -0.01634   0.00988  -0.00585  -2.59027
   D167       0.54860  -0.00018  -0.01300   0.00730  -0.00619   0.54240
   D168      -1.13239   0.00016  -0.00812   0.01547   0.00716  -1.12523
   D169       2.17901  -0.00008  -0.02179   0.00875  -0.01299   2.16602
   D170      -2.99771  -0.00010  -0.00227  -0.00445  -0.00672  -3.00442
   D171      -0.92865  -0.00004  -0.00096  -0.00362  -0.00458  -0.93323
   D172       1.19083   0.00000  -0.00004  -0.00391  -0.00395   1.18688
   D173       0.32186  -0.00013  -0.00521   0.00098  -0.00423   0.31763
   D174       2.39092  -0.00007  -0.00390   0.00181  -0.00210   2.38882
   D175      -1.77279  -0.00004  -0.00298   0.00151  -0.00147  -1.77426
   D176       1.06067   0.00003  -0.00096   0.00892   0.00795   1.06861
   D177       3.11071   0.00000  -0.00342   0.00930   0.00588   3.11659
   D178      -1.06185   0.00003  -0.00050   0.01022   0.00973  -1.05212
   D179      -0.94506   0.00001   0.00137   0.00767   0.00904  -0.93602
   D180       1.10498  -0.00002  -0.00109   0.00806   0.00698   1.11196
   D181      -3.06758   0.00000   0.00184   0.00898   0.01082  -3.05675
   D182      -3.05720   0.00006   0.00174   0.00752   0.00925  -3.04796
   D183      -1.00716   0.00003  -0.00073   0.00790   0.00718  -0.99998
   D184       1.10347   0.00006   0.00220   0.00882   0.01102   1.11449
   D185      -3.07459  -0.00005   0.00853  -0.00747   0.00105  -3.07354
   D186      -0.98603  -0.00005   0.00760  -0.00666   0.00094  -0.98509
   D187       1.11323  -0.00003   0.00791  -0.00609   0.00182   1.11504
   D188      -1.06148  -0.00002   0.00589  -0.00619  -0.00030  -1.06178
   D189       1.02708  -0.00001   0.00497  -0.00537  -0.00041   1.02667
   D190       3.12634   0.00001   0.00528  -0.00481   0.00047   3.12681
   D191       1.03458   0.00000   0.00569  -0.00594  -0.00024   1.03434
   D192       3.12314   0.00000   0.00476  -0.00512  -0.00035   3.12279
   D193      -1.06079   0.00002   0.00507  -0.00456   0.00052  -1.06026
   D194      -2.41654  -0.00004  -0.04146   0.00600  -0.03547  -2.45200
   D195       0.74458   0.00005  -0.03315   0.00286  -0.03025   0.71432
   D196       1.71915  -0.00008  -0.04211   0.00866  -0.03349   1.68566
   D197      -1.40292   0.00001  -0.03380   0.00551  -0.02828  -1.43120
   D198      -0.27077  -0.00005  -0.03864   0.00686  -0.03181  -0.30258
   D199       2.89034   0.00004  -0.03034   0.00372  -0.02660   2.86374
   D200       3.12642   0.00016   0.00529  -0.00379   0.00150   3.12792
   D201      -0.03512   0.00007  -0.00324  -0.00054  -0.00378  -0.03890
   D202      -3.09357   0.00032   0.01387   0.00482   0.01863  -3.07495
   D203      -1.36755   0.00033   0.01991   0.00369   0.02386  -1.34368
   D204       1.59918  -0.00011   0.00777   0.00163   0.00936   1.60854
   D205       0.19500  -0.00020   0.00983  -0.00105   0.00861   0.20361
   D206      -0.00999  -0.00002  -0.00325   0.00390   0.00069  -0.00930
   D207       3.01970   0.00001  -0.01007   0.00779  -0.00224   3.01746
   D208      -3.13197   0.00005   0.00529   0.00068   0.00593  -3.12604
   D209      -0.10228   0.00009  -0.00153   0.00457   0.00299  -0.09928
         Item               Value     Threshold  Converged?
 Maximum Force            0.001598     0.000450     NO 
 RMS     Force            0.000165     0.000300     YES
 Maximum Displacement     0.445848     0.001800     NO 
 RMS     Displacement     0.091847     0.001200     NO 
 Predicted change in Energy=-1.137413D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.879000    0.935849    1.072015
      2          6           0       -6.200075   -0.089454   -0.036018
      3          6           0       -5.162637   -1.225216   -0.135142
      4          6           0       -3.801042   -0.780541   -0.657142
      5          8           0       -3.606357    0.293383   -1.281200
      6          8           0       -2.810045   -1.670574   -0.405455
      7          6           0       -3.007854    4.108152   -2.306759
      8          6           0       -1.676637    4.198574   -3.084971
      9          6           0       -0.663193    3.198224   -2.597698
     10          6           0       -0.759317    2.159604   -1.686211
     11          7           0        0.659660    3.142421   -3.077633
     12          6           0        1.307373    2.091410   -2.472924
     13          7           0        0.469816    1.484507   -1.623412
     14          6           0        4.061012    4.118801    1.985895
     15          6           0        4.413990    2.716739    2.525411
     16          6           0        3.624781    1.615534    1.867859
     17          6           0        2.588689    1.624585    0.946903
     18          7           0        3.854614    0.254177    2.135081
     19          6           0        2.976001   -0.499423    1.395602
     20          7           0        2.200088    0.310045    0.666595
     21          1           0       -4.913606    1.421805    0.881183
     22          1           0       -5.840508    0.452508    2.059474
     23          1           0       -6.645694    1.719672    1.115991
     24          1           0       -7.188412   -0.533100    0.149887
     25          1           0       -6.253255    0.426938   -1.002560
     26          1           0       -5.014823   -1.719618    0.833879
     27          1           0       -5.520589   -2.005183   -0.824734
     28          1           0       -3.431659    3.098580   -2.358918
     29          1           0       -3.738576    4.809762   -2.725006
     30          1           0       -2.863095    4.359126   -1.248798
     31          1           0       -1.872956    4.028305   -4.154747
     32          1           0       -1.268232    5.217200   -3.000443
     33          1           0       -1.617946    1.818063   -1.129097
     34          1           0        1.058058    3.761402   -3.772215
     35          1           0        2.320870    1.786308   -2.675910
     36          1           0        4.275871    4.197501    0.913015
     37          1           0        3.000529    4.351172    2.143496
     38          1           0        4.651408    4.881890    2.504448
     39          1           0        4.239796    2.694062    3.611751
     40          1           0        5.489513    2.534095    2.379445
     41          1           0        2.094402    2.463891    0.489470
     42          1           0        4.545614   -0.108588    2.779613
     43          1           0        2.908976   -1.574521    1.409902
     44          8           0       -0.682820   -1.121186   -1.541624
     45          1           0       -0.937026   -0.608855   -2.336514
     46          1           0       -1.858588   -1.405661   -0.880213
     47          6           0        3.239941   -1.914461   -2.037085
     48          8           0        2.494293   -0.892837   -2.052457
     49          7           0        2.726363   -3.180450   -1.904517
     50          6           0        1.288317   -3.446383   -1.911907
     51          6           0        0.629420   -3.443606   -0.526410
     52          8           0        0.935367   -2.566561    0.353368
     53          7           0       -0.327500   -4.378365   -0.332994
     54          1           0        0.778559   -2.637079   -2.451580
     55          1           0        1.104047   -4.393995   -2.430989
     56          1           0        3.365142   -3.965534   -1.866486
     57          1           0       -0.535078   -5.011931   -1.096968
     58          6           0       -1.238484   -4.399383    0.827617
     59          1           0       -1.810359   -5.331198    0.805549
     60          1           0       -0.661251   -4.366928    1.757117
     61          1           0       -1.927149   -3.547955    0.783659
     62          6           0        4.747437   -1.800904   -2.174605
     63          1           0        4.986557   -1.414159   -3.172126
     64          1           0        5.122342   -1.075865   -1.444778
     65          1           0        5.267983   -2.754137   -2.035606
     66          6           0       -1.776128    0.431573    4.623028
     67          1           0       -1.785807   -0.611875    4.976292
     68          1           0       -2.618400    0.921270    5.129998
     69          6           0       -2.044077    0.497388    3.101007
     70          1           0       -3.037140    0.078706    2.880208
     71          1           0       -2.057908    1.538617    2.763318
     72          8           0       -0.673192    0.279183    1.109998
     73          6           0       -1.043920   -0.231930    2.211548
     74          7           0       -0.580686   -1.449949    2.605978
     75          1           0       -0.882687   -1.867376    3.475324
     76          1           0        0.002640   -1.981867    1.954443
     77          6           0       -0.459912    1.116124    5.048465
     78          1           0       -0.464668    2.176562    4.763873
     79          1           0       -0.323591    1.060253    6.135580
     80          1           0        0.410702    0.644329    4.573122
     81         29           0        0.695980   -0.250417   -0.526826
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0972311      0.0756826      0.0707469
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5095.4664407287 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33567 LenP2D=  121503.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.45D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999946   -0.004661   -0.000342    0.009299 Ang=  -1.19 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48870295     A.U. after   19 cycles
            NFock= 19  Conv=0.47D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33567 LenP2D=  121503.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000212534   -0.000075950    0.000007612
      3        6           0.000203423   -0.000107134   -0.000271863
      4        6           0.000281250   -0.001042934    0.001039495
      5        8          -0.000505383    0.000012275   -0.000385514
      6        8          -0.001220800    0.000043226   -0.001235398
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000282790    0.000218717    0.000173693
      9        6          -0.000584073   -0.000674641    0.000135099
     10        6           0.000624935    0.000844344   -0.001117937
     11        7           0.000839621    0.000254605   -0.000169107
     12        6           0.000156370    0.000180419   -0.000018606
     13        7          -0.000328977    0.000355633    0.001238971
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000015944    0.000021397   -0.000185269
     16        6          -0.000256751    0.000240216   -0.000385279
     17        6           0.000403791    0.000007384    0.000328754
     18        7           0.000105982   -0.000483436    0.000267352
     19        6           0.000096202    0.000156547   -0.000015923
     20        7           0.000300463   -0.000113288   -0.000572410
     21        1           0.000222322    0.000160544    0.000033027
     22        1          -0.000049307    0.000028566    0.000065364
     23        1           0.000109833    0.000018769   -0.000014822
     24        1           0.000030701    0.000077503   -0.000018510
     25        1          -0.000018822   -0.000035084    0.000020312
     26        1           0.000014500    0.000085040    0.000125882
     27        1           0.000145889    0.000183870    0.000109748
     28        1           0.000192095   -0.000062932   -0.000178827
     29        1          -0.000027321    0.000078495    0.000001403
     30        1          -0.000050155   -0.000045483    0.000042462
     31        1          -0.000103770   -0.000004574   -0.000004938
     32        1           0.000071999   -0.000068888    0.000055264
     33        1          -0.000573618   -0.000311804    0.000107764
     34        1          -0.000048141   -0.000008488   -0.000010346
     35        1           0.000019735   -0.000049817    0.000070496
     36        1           0.000076090    0.000081669    0.000032429
     37        1          -0.000127356    0.000116305    0.000018044
     38        1          -0.000052212   -0.000063550    0.000056401
     39        1           0.000020214   -0.000021577    0.000068538
     40        1           0.000019677   -0.000050191    0.000060654
     41        1          -0.000083680    0.000013071   -0.000040215
     42        1          -0.000025813    0.000070756   -0.000040715
     43        1           0.000012329   -0.000006699   -0.000004636
     44        8           0.000275556   -0.000130357    0.000070165
     45        1          -0.001113158   -0.000279919    0.000381371
     46        1           0.000600612    0.000684438    0.001192787
     47        6           0.000051190    0.000031740    0.000901651
     48        8           0.000133031    0.000178680   -0.000269796
     49        7           0.000286431   -0.000170310   -0.000242199
     50        6           0.000064106   -0.000237982   -0.000114670
     51        6           0.000006521    0.000405007    0.000167885
     52        8          -0.000353510   -0.000410375   -0.000110123
     53        7           0.000229220   -0.000432028   -0.000221602
     54        1          -0.000289388    0.000310994    0.000183467
     55        1           0.000048617   -0.000032000   -0.000042656
     56        1           0.000008969    0.000000819    0.000114427
     57        1          -0.000081958    0.000110970   -0.000018970
     58        6           0.000077631   -0.000018075    0.000082439
     59        1          -0.000025058    0.000002076   -0.000021913
     60        1          -0.000112179    0.000084205    0.000063340
     61        1          -0.000149787   -0.000145752   -0.000121420
     62        6          -0.000022258   -0.000032741   -0.000151065
     63        1          -0.000072300    0.000029131   -0.000038248
     64        1           0.000049892    0.000031729   -0.000013166
     65        1          -0.000091675    0.000001269   -0.000042575
     66        6          -0.000014955    0.000224134    0.000776571
     67        1           0.000090266   -0.000099680   -0.000053288
     68        1          -0.000077992    0.000114035    0.000051631
     69        6           0.000068490    0.000174869   -0.000096912
     70        1           0.000124405   -0.000105343   -0.000288214
     71        1           0.000042043   -0.000029635    0.000010956
     72        8          -0.000330294   -0.001184133   -0.000892181
     73        6          -0.000097091    0.001088498    0.000335387
     74        7           0.000116438   -0.000427383    0.000248081
     75        1           0.000008649   -0.000284621    0.000018513
     76        1           0.000017137    0.000422315   -0.000252069
     77        6          -0.000104989   -0.000116835   -0.000196064
     78        1           0.000030124    0.000026573    0.000010069
     79        1          -0.000017606   -0.000028024   -0.000086881
     80        1           0.000043978    0.000030793    0.000094270
     81       29           0.000795669    0.000238245   -0.000681221
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001238971 RMS     0.000329971

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001644073 RMS     0.000226496
 Search for a local minimum.
 Step number  28 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   26   27   28
 DE=  8.13D-06 DEPred=-1.14D-04 R=-7.15D-02
 Trust test=-7.15D-02 RLast= 3.32D-01 DXMaxT set to 7.66D-01
 ITU= -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU=  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00071   0.00217   0.00230   0.00231   0.00231
     Eigenvalues ---    0.00235   0.00239   0.00329   0.00390   0.00471
     Eigenvalues ---    0.00533   0.00549   0.00578   0.00710   0.00735
     Eigenvalues ---    0.00893   0.01000   0.01117   0.01156   0.01245
     Eigenvalues ---    0.01303   0.01326   0.01451   0.01467   0.01502
     Eigenvalues ---    0.01623   0.01661   0.01792   0.01829   0.01839
     Eigenvalues ---    0.01924   0.01977   0.02024   0.02028   0.02151
     Eigenvalues ---    0.02224   0.02268   0.02280   0.02322   0.02384
     Eigenvalues ---    0.02516   0.02556   0.02777   0.02800   0.03125
     Eigenvalues ---    0.03239   0.03310   0.03453   0.03604   0.03748
     Eigenvalues ---    0.03924   0.03968   0.04142   0.04405   0.04602
     Eigenvalues ---    0.04696   0.04726   0.04865   0.04949   0.05177
     Eigenvalues ---    0.05225   0.05285   0.05377   0.05389   0.05406
     Eigenvalues ---    0.05432   0.05442   0.05476   0.05481   0.05501
     Eigenvalues ---    0.05523   0.05535   0.06146   0.06567   0.06908
     Eigenvalues ---    0.07282   0.07490   0.07536   0.07603   0.07781
     Eigenvalues ---    0.08354   0.08411   0.08480   0.09163   0.09316
     Eigenvalues ---    0.09442   0.09577   0.09831   0.09951   0.10107
     Eigenvalues ---    0.10227   0.10518   0.10781   0.11309   0.12198
     Eigenvalues ---    0.12319   0.12462   0.12888   0.12903   0.12939
     Eigenvalues ---    0.13298   0.13547   0.14569   0.15009   0.15351
     Eigenvalues ---    0.15846   0.15851   0.15942   0.15954   0.15979
     Eigenvalues ---    0.15990   0.15993   0.15994   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16002   0.16005   0.16006   0.16008
     Eigenvalues ---    0.16010   0.16021   0.16037   0.16055   0.16088
     Eigenvalues ---    0.16105   0.16188   0.16679   0.16801   0.18474
     Eigenvalues ---    0.20206   0.21364   0.21758   0.21956   0.21986
     Eigenvalues ---    0.22056   0.22186   0.22348   0.22699   0.22822
     Eigenvalues ---    0.22919   0.23195   0.23636   0.23783   0.24131
     Eigenvalues ---    0.24692   0.24837   0.24847   0.25039   0.25501
     Eigenvalues ---    0.25677   0.26931   0.27912   0.28109   0.28161
     Eigenvalues ---    0.28185   0.28212   0.28327   0.28352   0.29694
     Eigenvalues ---    0.30103   0.30642   0.31001   0.31703   0.31791
     Eigenvalues ---    0.33518   0.33590   0.33612   0.33624   0.33634
     Eigenvalues ---    0.33636   0.33640   0.33685   0.33752   0.33815
     Eigenvalues ---    0.33900   0.33907   0.33927   0.33950   0.33965
     Eigenvalues ---    0.33983   0.34011   0.34024   0.34035   0.34047
     Eigenvalues ---    0.34077   0.34106   0.34115   0.34152   0.34169
     Eigenvalues ---    0.34174   0.34190   0.34202   0.34276   0.34280
     Eigenvalues ---    0.34338   0.34411   0.35086   0.35364   0.36274
     Eigenvalues ---    0.36317   0.36383   0.36529   0.39531   0.39565
     Eigenvalues ---    0.42533   0.42668   0.43404   0.45295   0.45381
     Eigenvalues ---    0.45433   0.45607   0.45618   0.45801   0.45915
     Eigenvalues ---    0.49221   0.49365   0.49427   0.49799   0.52273
     Eigenvalues ---    0.53118   0.55093   0.55152   0.55515   0.56361
     Eigenvalues ---    0.72291   0.74335   0.75596   0.800361000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-5.83073761D-05.
 DidBck=T Rises=F RFO-DIIS coefs:    0.42283    0.49343    0.16951   -0.72782    0.64205
 Iteration  1 RMS(Cart)=  0.04397318 RMS(Int)=  0.00041073
 Iteration  2 RMS(Cart)=  0.00034218 RMS(Int)=  0.00038786
 Iteration  3 RMS(Cart)=  0.00000019 RMS(Int)=  0.00038786
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00003   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296  -0.00005   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00011   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00022   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00011   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902  -0.00006   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537  -0.00006   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248  -0.00001   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00008   0.00000   0.00000   0.00000   4.71564
    R1        2.91660  -0.00021  -0.00011  -0.00025  -0.00037   2.91623
    R2        2.07402  -0.00027  -0.00019  -0.00029  -0.00049   2.07353
    R3        2.07885   0.00007  -0.00004   0.00010   0.00009   2.07894
    R4        2.07365   0.00005   0.00004   0.00002   0.00005   2.07370
    R5        2.91291  -0.00014  -0.00071   0.00008  -0.00062   2.91230
    R6        2.07714   0.00006   0.00002   0.00008   0.00011   2.07725
    R7        2.07327   0.00001   0.00006   0.00002   0.00007   2.07335
    R8        2.88093   0.00049  -0.00006   0.00030   0.00023   2.88115
    R9        2.07464   0.00015   0.00045   0.00000   0.00045   2.07510
   R10        2.08043   0.00006  -0.00001   0.00003   0.00002   2.08045
   R11        2.37585   0.00025  -0.00004  -0.00045  -0.00097   2.37488
   R12        2.56166   0.00068   0.00191  -0.00004   0.00126   2.56292
   R13        5.68586  -0.00005  -0.08120   0.05979  -0.02066   5.66520
   R14        2.07082  -0.00127  -0.00527  -0.00376  -0.00921   2.06161
   R15        2.91896  -0.00015  -0.00066   0.00061   0.00008   2.91903
   R16        2.07144   0.00008   0.00017  -0.00012  -0.00001   2.07144
   R17        2.07108  -0.00008  -0.00002  -0.00004  -0.00010   2.07097
   R18        2.07287   0.00005   0.00001   0.00001   0.00004   2.07291
   R19        2.84415   0.00006  -0.00021   0.00059   0.00041   2.84457
   R20        2.08038  -0.00001   0.00004  -0.00006  -0.00002   2.08036
   R21        2.08002   0.00004   0.00008  -0.00003   0.00005   2.08007
   R22        2.61765   0.00017   0.00020   0.00021   0.00038   2.61802
   R23        2.66136  -0.00050  -0.00079  -0.00013  -0.00083   2.66052
   R24        2.65267  -0.00002   0.00021  -0.00025  -0.00009   2.65259
   R25        2.03904  -0.00054  -0.00057  -0.00019  -0.00076   2.03828
   R26        2.59783   0.00021   0.00015   0.00015   0.00037   2.59820
   R27        1.91255   0.00003   0.00003   0.00001   0.00004   1.91259
   R28        2.52934  -0.00025   0.00000  -0.00016  -0.00021   2.52913
   R29        2.03658  -0.00005  -0.00004  -0.00010  -0.00013   2.03645
   R30        3.90200  -0.00067   0.00362  -0.00635  -0.00273   3.89927
   R31        2.91621  -0.00015  -0.00002  -0.00040  -0.00047   2.91574
   R32        2.07305  -0.00007  -0.00005  -0.00011  -0.00013   2.07292
   R33        2.07307  -0.00015  -0.00016  -0.00017  -0.00026   2.07281
   R34        2.06989   0.00010   0.00008   0.00016   0.00018   2.07007
   R35        2.84583  -0.00008  -0.00020   0.00002  -0.00012   2.84571
   R36        2.07955   0.00006   0.00007   0.00006   0.00013   2.07968
   R37        2.07991  -0.00004   0.00001  -0.00012  -0.00010   2.07981
   R38        2.61966  -0.00005  -0.00009   0.00028   0.00031   2.61997
   R39        2.65742  -0.00031  -0.00040  -0.00015  -0.00058   2.65684
   R40        2.64400  -0.00010  -0.00045   0.00014  -0.00022   2.64377
   R41        2.03354  -0.00004  -0.00002  -0.00003  -0.00005   2.03349
   R42        2.59568   0.00010   0.00037  -0.00011   0.00019   2.59587
   R43        1.91274   0.00003   0.00001   0.00005   0.00006   1.91280
   R44        2.52738   0.00000  -0.00011   0.00005  -0.00007   2.52732
   R45        2.03576   0.00000   0.00002   0.00005   0.00007   2.03583
   R46        3.77979  -0.00075  -0.00411   0.00121  -0.00282   3.77697
   R47        1.85054  -0.00042   0.00038  -0.00048  -0.00024   1.85029
   R48        2.60537  -0.00008   0.01084   0.00393   0.01444   2.61981
   R49        3.62962  -0.00164  -0.00399  -0.00066  -0.00464   3.62498
   R50        2.39029  -0.00004   0.00014  -0.00020  -0.00016   2.39014
   R51        2.59386  -0.00009  -0.00061   0.00044  -0.00026   2.59360
   R52        2.86862   0.00015   0.00006   0.00025   0.00031   2.86893
   R53        4.61889  -0.00009  -0.00872   0.01325   0.00463   4.62353
   R54        2.76363  -0.00034  -0.00050  -0.00020  -0.00067   2.76295
   R55        1.91399  -0.00002  -0.00003  -0.00001  -0.00004   1.91395
   R56        2.89921  -0.00017  -0.00021  -0.00030  -0.00071   2.89850
   R57        2.07532  -0.00044  -0.00012  -0.00048  -0.00060   2.07473
   R58        2.07127   0.00002  -0.00011   0.00012   0.00001   2.07129
   R59        2.41768  -0.00001  -0.00009   0.00035   0.00014   2.41783
   R60        2.55419  -0.00030  -0.00013  -0.00014  -0.00027   2.55393
   R61        4.70408  -0.00042   0.03066  -0.02581   0.00502   4.70910
   R62        1.91614   0.00004  -0.00004   0.00008   0.00004   1.91618
   R63        2.78845  -0.00014  -0.00007  -0.00023  -0.00030   2.78815
   R64        2.06647  -0.00001  -0.00005   0.00004  -0.00001   2.06646
   R65        2.06856   0.00013   0.00027   0.00009   0.00036   2.06891
   R66        2.07106   0.00001  -0.00020   0.00013  -0.00007   2.07099
   R67        2.07164   0.00003   0.00008   0.00000   0.00009   2.07173
   R68        2.06913  -0.00004  -0.00009  -0.00002  -0.00011   2.06901
   R69        2.06918   0.00004   0.00008   0.00001   0.00009   2.06927
   R70        2.08185  -0.00010  -0.00005  -0.00007  -0.00012   2.08173
   R71        2.07547  -0.00007  -0.00007  -0.00007  -0.00014   2.07533
   R72        2.92308   0.00061   0.00054   0.00080   0.00133   2.92442
   R73        2.91657   0.00000  -0.00006   0.00013   0.00007   2.91664
   R74        2.07889   0.00017   0.00022   0.00028   0.00050   2.07939
   R75        2.06870   0.00003   0.00004  -0.00007  -0.00004   2.06866
   R76        2.88043   0.00020   0.00040   0.00024   0.00064   2.88107
   R77        2.39935   0.00107   0.00136  -0.00025   0.00111   2.40046
   R78        4.15495  -0.00029  -0.01282   0.01000  -0.00282   4.15213
   R79        2.57289  -0.00032  -0.00110   0.00037  -0.00073   2.57217
   R80        1.90966  -0.00015   0.00004  -0.00022  -0.00017   1.90949
   R81        1.93428   0.00035   0.00088  -0.00019   0.00069   1.93497
   R82        2.07487  -0.00003  -0.00006   0.00010   0.00004   2.07490
   R83        2.07313  -0.00009  -0.00006  -0.00013  -0.00019   2.07294
   R84        2.07570  -0.00007  -0.00012   0.00000  -0.00013   2.07557
    A1        1.93083   0.00000   0.00038   0.00004   0.00043   1.93125
    A2        1.93887   0.00005   0.00005   0.00008   0.00012   1.93899
    A3        1.93686  -0.00010  -0.00005  -0.00058  -0.00062   1.93624
    A4        1.89636  -0.00004  -0.00054   0.00012  -0.00044   1.89592
    A5        1.88102   0.00008   0.00013   0.00029   0.00043   1.88145
    A6        1.87792   0.00002   0.00002   0.00008   0.00008   1.87800
    A7        1.97755   0.00018  -0.00014   0.00082   0.00072   1.97827
    A8        1.91109  -0.00012  -0.00052  -0.00030  -0.00082   1.91027
    A9        1.90697   0.00002   0.00039   0.00018   0.00054   1.90751
   A10        1.89510  -0.00012  -0.00033  -0.00079  -0.00113   1.89396
   A11        1.89945  -0.00001   0.00075  -0.00001   0.00073   1.90018
   A12        1.87066   0.00004  -0.00015   0.00006  -0.00008   1.87058
   A13        1.99128   0.00071   0.00243  -0.00013   0.00225   1.99353
   A14        1.94515  -0.00023  -0.00088   0.00024  -0.00061   1.94454
   A15        1.92140  -0.00021   0.00151  -0.00119   0.00031   1.92171
   A16        1.88949  -0.00015  -0.00086   0.00058  -0.00028   1.88921
   A17        1.85727  -0.00019  -0.00082   0.00046  -0.00033   1.85694
   A18        1.85209   0.00004  -0.00169   0.00008  -0.00162   1.85047
   A19        2.16206   0.00082   0.00368  -0.00101   0.00230   2.16436
   A20        1.97996  -0.00055  -0.00210  -0.00014  -0.00244   1.97752
   A21        2.14099  -0.00027  -0.00166   0.00109  -0.00003   2.14096
   A22        1.62616   0.00000   0.00741  -0.00724   0.00181   1.62797
   A23        1.97749   0.00020  -0.00225   0.00509   0.00328   1.98077
   A24        1.94244   0.00008  -0.00005   0.00068   0.00062   1.94306
   A25        1.92290  -0.00002  -0.00022  -0.00005  -0.00029   1.92261
   A26        1.93777  -0.00005   0.00003  -0.00012  -0.00014   1.93763
   A27        1.88985  -0.00011  -0.00051  -0.00045  -0.00090   1.88895
   A28        1.88351   0.00008   0.00059   0.00008   0.00068   1.88420
   A29        1.88556   0.00002   0.00017  -0.00018   0.00001   1.88556
   A30        1.95875   0.00035   0.00030   0.00100   0.00134   1.96009
   A31        1.90375  -0.00002   0.00023  -0.00007   0.00011   1.90386
   A32        1.91268  -0.00018  -0.00029  -0.00052  -0.00079   1.91188
   A33        1.90910  -0.00012   0.00003   0.00005   0.00007   1.90917
   A34        1.91813  -0.00008  -0.00020  -0.00009  -0.00030   1.91783
   A35        1.85868   0.00004  -0.00008  -0.00045  -0.00053   1.85815
   A36        2.29785   0.00013  -0.00013  -0.00021  -0.00039   2.29746
   A37        2.15136   0.00011   0.00020   0.00083   0.00109   2.15245
   A38        1.83352  -0.00024  -0.00011  -0.00060  -0.00073   1.83279
   A39        1.90633   0.00023   0.00036   0.00055   0.00088   1.90721
   A40        2.25532  -0.00006  -0.00017  -0.00002  -0.00015   2.25516
   A41        2.11934  -0.00015   0.00008  -0.00005   0.00004   2.11939
   A42        1.89965   0.00019   0.00007   0.00038   0.00046   1.90011
   A43        2.18878  -0.00006   0.00027  -0.00022   0.00003   2.18882
   A44        2.19444  -0.00013  -0.00027  -0.00011  -0.00039   2.19405
   A45        1.90818   0.00001   0.00035  -0.00007   0.00018   1.90836
   A46        2.18545  -0.00001  -0.00035   0.00013  -0.00018   2.18528
   A47        2.18909   0.00000   0.00000  -0.00007  -0.00001   2.18908
   A48        1.87702  -0.00020  -0.00066  -0.00022  -0.00075   1.87627
   A49        2.12204  -0.00018   0.00137  -0.00049   0.00102   2.12306
   A50        2.27773   0.00035  -0.00230   0.00054  -0.00131   2.27642
   A51        1.94153  -0.00005  -0.00004   0.00002  -0.00001   1.94152
   A52        1.94264  -0.00014  -0.00026  -0.00047  -0.00076   1.94189
   A53        1.92214   0.00006   0.00010   0.00023   0.00038   1.92252
   A54        1.89087   0.00006   0.00007  -0.00011  -0.00010   1.89078
   A55        1.88332   0.00004  -0.00004   0.00041   0.00040   1.88371
   A56        1.88123   0.00003   0.00018  -0.00006   0.00012   1.88135
   A57        1.97343  -0.00015  -0.00054  -0.00004  -0.00040   1.97303
   A58        1.90460   0.00000   0.00007  -0.00057  -0.00054   1.90407
   A59        1.90489   0.00003   0.00008   0.00017   0.00018   1.90507
   A60        1.91029   0.00008   0.00013   0.00029   0.00038   1.91067
   A61        1.91012   0.00007   0.00035   0.00018   0.00049   1.91061
   A62        1.85686  -0.00002  -0.00007  -0.00004  -0.00009   1.85677
   A63        2.31446  -0.00008  -0.00076   0.00015  -0.00042   2.31404
   A64        2.14037   0.00000   0.00065  -0.00029   0.00017   2.14054
   A65        1.82835   0.00008   0.00012   0.00013   0.00024   1.82859
   A66        1.91192  -0.00004  -0.00010  -0.00003  -0.00017   1.91175
   A67        2.25337   0.00000  -0.00002   0.00013   0.00013   2.25351
   A68        2.11771   0.00004   0.00014  -0.00006   0.00010   2.11781
   A69        1.90105   0.00002   0.00001  -0.00020  -0.00017   1.90089
   A70        2.18896   0.00006   0.00025   0.00003   0.00027   2.18923
   A71        2.19305  -0.00007  -0.00026   0.00019  -0.00008   2.19297
   A72        1.90973  -0.00009  -0.00034   0.00039   0.00011   1.90984
   A73        2.18975   0.00006   0.00032  -0.00042  -0.00012   2.18963
   A74        2.18359   0.00003   0.00002   0.00003   0.00002   2.18361
   A75        1.87372   0.00003   0.00031  -0.00029  -0.00001   1.87370
   A76        2.20391  -0.00006  -0.00051   0.00059   0.00038   2.20429
   A77        2.20421   0.00003   0.00032  -0.00043  -0.00037   2.20384
   A78        1.85041   0.00089  -0.01173   0.00872  -0.00237   1.84803
   A79        1.95846  -0.00131  -0.00962   0.00081  -0.00999   1.94847
   A80        2.04011  -0.00016  -0.00822   0.00233  -0.00386   2.03625
   A81        1.67345  -0.00037   0.02653  -0.01871   0.00863   1.68209
   A82        2.12415  -0.00006  -0.00067  -0.00022  -0.00084   2.12331
   A83        2.12221   0.00007   0.00019   0.00051   0.00067   2.12289
   A84        2.03679  -0.00001   0.00047  -0.00032   0.00011   2.03690
   A85        2.26324  -0.00008   0.00676  -0.00715  -0.00029   2.26294
   A86        2.13548  -0.00012  -0.00146   0.00072  -0.00050   2.13497
   A87        2.07438   0.00005   0.00080  -0.00035   0.00045   2.07484
   A88        2.07076   0.00007   0.00108  -0.00055   0.00050   2.07126
   A89        2.00140  -0.00016  -0.00170   0.00055  -0.00109   2.00031
   A90        1.90171  -0.00012  -0.00038  -0.00021  -0.00047   1.90124
   A91        1.90172   0.00015   0.00100   0.00019   0.00104   1.90276
   A92        1.81635   0.00012  -0.00032   0.00006  -0.00037   1.81598
   A93        1.93590   0.00001   0.00098  -0.00014   0.00091   1.93681
   A94        1.90324   0.00000   0.00042  -0.00053  -0.00010   1.90314
   A95        2.11712   0.00004  -0.00131   0.00081  -0.00061   2.11650
   A96        2.01755   0.00002   0.00029   0.00031   0.00067   2.01822
   A97        2.14718  -0.00006   0.00094  -0.00116  -0.00017   2.14701
   A98        1.95163  -0.00022  -0.00794   0.00358  -0.00439   1.94724
   A99        2.05923   0.00018   0.00016   0.00057   0.00075   2.05998
   A100       2.16457  -0.00042  -0.00010  -0.00083  -0.00092   2.16365
   A101       2.04579   0.00023   0.00076   0.00030   0.00107   2.04686
   A102       1.89560   0.00003  -0.00006   0.00013   0.00007   1.89568
   A103       1.91974  -0.00003  -0.00004   0.00025   0.00021   1.91995
   A104       1.92338  -0.00032  -0.00001  -0.00064  -0.00065   1.92273
   A105       1.89460   0.00002   0.00017   0.00019   0.00036   1.89496
   A106       1.90982   0.00016  -0.00060   0.00002  -0.00058   1.90924
   A107       1.92025   0.00014   0.00052   0.00007   0.00059   1.92084
   A108       1.90227   0.00008   0.00013   0.00021   0.00034   1.90261
   A109       1.90623  -0.00008   0.00005  -0.00005   0.00000   1.90624
   A110       1.97739   0.00011   0.00001   0.00019   0.00020   1.97759
   A111       1.87362   0.00001   0.00018  -0.00010   0.00008   1.87370
   A112       1.89540  -0.00010  -0.00052  -0.00009  -0.00061   1.89479
   A113       1.90612  -0.00002   0.00015  -0.00018  -0.00002   1.90610
   A114       1.84165  -0.00010  -0.00052   0.00045  -0.00007   1.84158
   A115       1.93296   0.00006   0.00016  -0.00044  -0.00028   1.93268
   A116       1.91686   0.00020   0.00077   0.00042   0.00119   1.91806
   A117       1.87798   0.00021  -0.00008   0.00098   0.00091   1.87889
   A118       1.90605   0.00008   0.00018  -0.00008   0.00009   1.90615
   A119       1.98241  -0.00042  -0.00054  -0.00119  -0.00173   1.98068
   A120       1.91523   0.00027   0.00091   0.00081   0.00171   1.91694
   A121       1.92430  -0.00002  -0.00032   0.00008  -0.00023   1.92407
   A122       2.02657  -0.00012   0.00112  -0.00123  -0.00011   2.02646
   A123       1.86364  -0.00009  -0.00044  -0.00056  -0.00100   1.86264
   A124       1.86826  -0.00010  -0.00129   0.00063  -0.00065   1.86761
   A125       1.85812   0.00006  -0.00017   0.00029   0.00013   1.85825
   A126       2.39019  -0.00075  -0.00585  -0.00024  -0.00609   2.38410
   A127       2.10046   0.00017  -0.00233   0.00283   0.00050   2.10096
   A128       2.07401  -0.00063  -0.00035  -0.00155  -0.00190   2.07211
   A129       2.10845   0.00047   0.00266  -0.00132   0.00135   2.10980
   A130       2.11423  -0.00046  -0.00274   0.00037  -0.00237   2.11186
   A131       2.06507   0.00046   0.00388  -0.00076   0.00313   2.06820
   A132       2.09814  -0.00002  -0.00127   0.00032  -0.00095   2.09719
   A133       1.93182  -0.00003  -0.00014  -0.00030  -0.00044   1.93138
   A134       1.93536   0.00003   0.00005   0.00018   0.00022   1.93558
   A135       1.94566   0.00002   0.00019   0.00004   0.00023   1.94589
   A136       1.88239   0.00000  -0.00010   0.00027   0.00017   1.88256
   A137       1.88189   0.00003   0.00017  -0.00002   0.00015   1.88204
   A138       1.88438  -0.00005  -0.00017  -0.00015  -0.00033   1.88405
   A139       1.73534   0.00018  -0.00004  -0.00056  -0.00041   1.73493
   A140       1.59250  -0.00057   0.00068  -0.00176  -0.00129   1.59121
   A141       1.54073   0.00029   0.00167  -0.00155   0.00004   1.54077
   A142       1.69589  -0.00018   0.00274  -0.00128   0.00136   1.69725
   A143       2.95207   0.00040  -0.00050   0.00201   0.00153   2.95359
   A144       1.46339  -0.00018  -0.00215   0.00113  -0.00120   1.46219
   A145       1.54822   0.00004   0.00137  -0.00133  -0.00012   1.54810
   A146       1.52738   0.00004  -0.00135   0.00085  -0.00019   1.52720
   A147       1.65010   0.00022   0.00284  -0.00240   0.00037   1.65046
   A148       1.40405   0.00036  -0.00186   0.00346   0.00166   1.40572
   A149       1.62633  -0.00006  -0.00052   0.00113   0.00093   1.62726
   A150       1.47606  -0.00011  -0.00845   0.00450  -0.00372   1.47233
   A151       1.59157   0.00005   0.00484  -0.00222   0.00246   1.59403
   A152       3.14795  -0.00032  -0.01579   0.00342  -0.01102   3.13693
   A153       3.28356   0.00022   0.00134  -0.00189  -0.00053   3.28303
   A154       3.23662   0.00011   0.00441  -0.00283   0.00140   3.23802
   A155       3.20661   0.00057   0.00708  -0.00084   0.00614   3.21275
   A156       3.28304  -0.00013   0.00734  -0.00333   0.00384   3.28687
   A157       3.27901   0.00011   0.00275  -0.00151   0.00122   3.28023
    D1        1.06516   0.00007   0.00140   0.00256   0.00393   1.06909
    D2       -3.09969  -0.00004   0.00050   0.00189   0.00238  -3.09732
    D3       -1.05579  -0.00005   0.00024   0.00190   0.00212  -1.05366
    D4       -1.04251   0.00009   0.00179   0.00234   0.00412  -1.03840
    D5        1.07582  -0.00002   0.00089   0.00166   0.00256   1.07838
    D6        3.11972  -0.00003   0.00064   0.00167   0.00231   3.12203
    D7       -3.13097   0.00011   0.00177   0.00257   0.00435  -3.12662
    D8       -1.01264  -0.00001   0.00087   0.00190   0.00279  -1.00984
    D9        1.03127  -0.00002   0.00062   0.00191   0.00254   1.03381
   D10       -1.21092  -0.00020  -0.01559  -0.00308  -0.01865  -1.22957
   D11        0.93560  -0.00005  -0.01560  -0.00222  -0.01780   0.91780
   D12        2.98581  -0.00028  -0.01728  -0.00273  -0.01998   2.96583
   D13        2.94497  -0.00009  -0.01459  -0.00268  -0.01728   2.92770
   D14       -1.19169   0.00007  -0.01460  -0.00182  -0.01642  -1.20811
   D15        0.85852  -0.00017  -0.01629  -0.00233  -0.01860   0.83991
   D16        0.91423  -0.00006  -0.01464  -0.00231  -0.01696   0.89728
   D17        3.06075   0.00009  -0.01465  -0.00145  -0.01610   3.04465
   D18       -1.17222  -0.00014  -0.01634  -0.00196  -0.01828  -1.19051
   D19       -0.31433  -0.00014   0.01453  -0.00058   0.01374  -0.30059
   D20        2.84699   0.00019   0.01854   0.00324   0.02207   2.86906
   D21       -2.49083  -0.00022   0.01462  -0.00125   0.01314  -2.47768
   D22        0.67050   0.00011   0.01864   0.00257   0.02147   0.69197
   D23        1.80794  -0.00010   0.01737  -0.00183   0.01530   1.82324
   D24       -1.31392   0.00023   0.02138   0.00199   0.02363  -1.29029
   D25       -2.85071   0.00048   0.00548   0.00391   0.01028  -2.84043
   D26        0.26938   0.00013   0.00111  -0.00028   0.00117   0.27055
   D27        3.02543  -0.00024  -0.00655  -0.00064  -0.00548   3.01995
   D28       -0.09671   0.00007  -0.00268   0.00316   0.00269  -0.09402
   D29       -0.60789   0.00013   0.01113  -0.01201  -0.00196  -0.60984
   D30       -0.46737   0.00018   0.02108  -0.02227   0.00261  -0.46476
   D31        1.74034  -0.00096  -0.00890  -0.01132  -0.01815   1.72220
   D32       -0.98924  -0.00013  -0.00512  -0.00629  -0.01137  -1.00060
   D33        1.12922  -0.00007  -0.00472  -0.00562  -0.01032   1.11890
   D34       -3.12541  -0.00014  -0.00485  -0.00649  -0.01133  -3.13674
   D35       -3.08577  -0.00003  -0.00429  -0.00615  -0.01045  -3.09623
   D36       -0.96732   0.00003  -0.00390  -0.00547  -0.00940  -0.97672
   D37        1.06124  -0.00004  -0.00403  -0.00635  -0.01042   1.05082
   D38        1.10927  -0.00001  -0.00438  -0.00582  -0.01018   1.09909
   D39       -3.05546   0.00005  -0.00399  -0.00515  -0.00913  -3.06459
   D40       -1.02691  -0.00001  -0.00412  -0.00602  -0.01014  -1.03705
   D41        0.11977   0.00004   0.01017  -0.00659   0.00351   0.12328
   D42       -3.05933  -0.00001   0.00861  -0.00600   0.00257  -3.05676
   D43       -1.99562  -0.00008   0.00965  -0.00719   0.00244  -1.99318
   D44        1.10847  -0.00013   0.00810  -0.00660   0.00149   1.10996
   D45        2.25284  -0.00001   0.00985  -0.00663   0.00321   2.25605
   D46       -0.92626  -0.00006   0.00830  -0.00604   0.00226  -0.92400
   D47        3.10069   0.00027   0.00163   0.00531   0.00688   3.10757
   D48        0.03063  -0.00015  -0.00431  -0.00256  -0.00693   0.02369
   D49       -0.00843   0.00031   0.00297   0.00477   0.00766  -0.00076
   D50       -3.07849  -0.00011  -0.00297  -0.00309  -0.00614  -3.08464
   D51       -3.10079  -0.00022  -0.00135  -0.00414  -0.00542  -3.10621
   D52        0.01525  -0.00004   0.00144  -0.00210  -0.00068   0.01457
   D53        0.01179  -0.00026  -0.00255  -0.00368  -0.00616   0.00563
   D54        3.12782  -0.00008   0.00024  -0.00164  -0.00141   3.12641
   D55        0.00202  -0.00026  -0.00235  -0.00420  -0.00649  -0.00447
   D56       -3.03030  -0.00013   0.00529  -0.00281   0.00219  -3.02811
   D57        3.07868   0.00013   0.00300   0.00294   0.00603   3.08472
   D58        0.04637   0.00026   0.01064   0.00433   0.01471   0.06108
   D59       -0.01102   0.00010   0.00118   0.00119   0.00233  -0.00869
   D60        3.09920   0.00012   0.00140   0.00099   0.00226   3.10146
   D61       -3.12695  -0.00008  -0.00163  -0.00085  -0.00244  -3.12940
   D62       -0.01673  -0.00006  -0.00141  -0.00106  -0.00252  -0.01924
   D63        0.00556   0.00009   0.00069   0.00180   0.00248   0.00804
   D64        3.02466  -0.00011  -0.00681   0.00014  -0.00703   3.01763
   D65       -3.10459   0.00007   0.00048   0.00200   0.00256  -3.10203
   D66       -0.08549  -0.00012  -0.00703   0.00034  -0.00695  -0.09243
   D67       -2.15658  -0.00014  -0.00769  -0.00170  -0.00972  -2.16630
   D68        1.02027  -0.00024  -0.00891  -0.00022  -0.00893   1.01134
   D69        2.66977   0.00000  -0.00586  -0.00261  -0.00853   2.66124
   D70       -0.60924  -0.00011  -0.00861  -0.00110  -0.00974  -0.61899
   D71        1.12220   0.00007   0.00122   0.00013   0.00107   1.12327
   D72       -1.98414  -0.00003   0.00000   0.00160   0.00186  -1.98228
   D73       -0.33464   0.00021   0.00306  -0.00079   0.00226  -0.33237
   D74        2.66954   0.00011   0.00031   0.00072   0.00105   2.67058
   D75       -1.06710   0.00005   0.00113   0.00500   0.00620  -1.06091
   D76        3.08574   0.00005   0.00128   0.00506   0.00637   3.09211
   D77        1.06322   0.00006   0.00128   0.00533   0.00668   1.06990
   D78        1.04345   0.00001   0.00101   0.00455   0.00554   1.04899
   D79       -1.08689   0.00001   0.00116   0.00462   0.00572  -1.08117
   D80       -3.10941   0.00002   0.00116   0.00488   0.00602  -3.10339
   D81        3.12882   0.00000   0.00114   0.00433   0.00546   3.13428
   D82        0.99848   0.00000   0.00129   0.00439   0.00563   1.00411
   D83       -1.02404   0.00001   0.00128   0.00466   0.00594  -1.01810
   D84       -0.08973   0.00000   0.00717  -0.00341   0.00373  -0.08600
   D85        3.05755   0.00004   0.00696  -0.00126   0.00567   3.06321
   D86        2.03742  -0.00005   0.00698  -0.00396   0.00304   2.04046
   D87       -1.09849   0.00000   0.00677  -0.00180   0.00498  -1.09351
   D88       -2.21712   0.00002   0.00718  -0.00373   0.00343  -2.21370
   D89        0.93015   0.00006   0.00697  -0.00158   0.00536   0.93552
   D90       -3.13432  -0.00014  -0.00104  -0.00035  -0.00141  -3.13574
   D91       -0.01347   0.00007   0.00060   0.00191   0.00249  -0.01097
   D92        0.00232  -0.00018  -0.00085  -0.00223  -0.00310  -0.00078
   D93        3.12318   0.00003   0.00078   0.00003   0.00081   3.12399
   D94        3.13367   0.00009   0.00092  -0.00063   0.00031   3.13398
   D95        0.00818   0.00000   0.00008  -0.00154  -0.00146   0.00672
   D96       -0.00360   0.00012   0.00076   0.00101   0.00178  -0.00182
   D97       -3.12909   0.00003  -0.00008   0.00010   0.00002  -3.12907
   D98       -0.00020   0.00017   0.00065   0.00267   0.00334   0.00314
   D99        3.08819   0.00018   0.00307   0.00016   0.00325   3.09144
   D100      -3.12295  -0.00002  -0.00083   0.00062  -0.00021  -3.12316
   D101      -0.03456  -0.00001   0.00159  -0.00189  -0.00030  -0.03486
   D102       0.00364  -0.00002  -0.00038   0.00063   0.00023   0.00388
   D103      -3.12235  -0.00008  -0.00060   0.00026  -0.00035  -3.12269
   D104       3.12909   0.00007   0.00047   0.00153   0.00200   3.13109
   D105       0.00310   0.00002   0.00025   0.00117   0.00142   0.00452
   D106      -0.00212  -0.00009  -0.00016  -0.00200  -0.00216  -0.00427
   D107      -3.09050  -0.00010  -0.00255   0.00048  -0.00210  -3.09259
   D108       3.12394  -0.00003   0.00006  -0.00164  -0.00158   3.12236
   D109       0.03556  -0.00004  -0.00234   0.00084  -0.00152   0.03404
   D110       0.34100  -0.00016   0.00382   0.00632   0.01008   0.35108
   D111      -2.98875  -0.00002   0.00780  -0.00362   0.00423  -2.98452
   D112       1.86323   0.00008   0.00519   0.00500   0.00996   1.87318
   D113      -2.94203  -0.00003  -0.00352   0.00964   0.00624  -2.93579
   D114      -1.34946   0.00002   0.00124   0.00746   0.00872  -1.34074
   D115      -2.86360  -0.00015   0.00669   0.00335   0.00999  -2.85361
   D116       0.08983  -0.00001   0.01066  -0.00659   0.00414   0.09397
   D117      -1.34138   0.00009   0.00805   0.00203   0.00987  -1.33151
   D118       0.13655  -0.00002  -0.00066   0.00668   0.00615   0.14270
   D119       1.72912   0.00003   0.00410   0.00449   0.00863   1.73775
   D120       0.37042  -0.00014  -0.01282   0.00961   0.00049   0.37091
   D121      -1.87616   0.00030   0.01146  -0.00051   0.01399  -1.86217
   D122       0.19901   0.00014  -0.03591   0.02155  -0.01415   0.18486
   D123      -2.75695   0.00000  -0.03980   0.03136  -0.00837  -2.76532
   D124      -1.34334  -0.00011  -0.03761   0.02329  -0.01409  -1.35743
   D125      -2.80431   0.00001  -0.02833   0.01794  -0.01040  -2.81471
   D126       1.89634  -0.00007  -0.03327   0.02020  -0.01283   1.88351
   D127      -1.94377   0.00017  -0.00616   0.00688   0.00070  -1.94307
   D128       1.38345   0.00003  -0.01006   0.01670   0.00648   1.38993
   D129       2.79706  -0.00008  -0.00786   0.00863   0.00076   2.79782
   D130       1.33609   0.00004   0.00142   0.00328   0.00445   1.34054
   D131      -0.24645  -0.00004  -0.00352   0.00553   0.00202  -0.24443
   D132       0.85710   0.00025   0.00324   0.00078   0.00447   0.86157
   D133      -2.29236   0.00004   0.00134  -0.00357  -0.00176  -2.29412
   D134       0.11314  -0.00010  -0.00701   0.00089  -0.00583   0.10731
   D135      -3.10638  -0.00011   0.00288  -0.00178   0.00133  -3.10505
   D136      -3.02096   0.00010  -0.00519   0.00503   0.00011  -3.02085
   D137       0.04271   0.00009   0.00470   0.00236   0.00726   0.04998
   D138      -1.13786   0.00010  -0.00523   0.00468  -0.00055  -1.13841
   D139       0.90417   0.00011  -0.00491   0.00466  -0.00026   0.90391
   D140       3.03302   0.00010  -0.00467   0.00452  -0.00015   3.03287
   D141       1.99625  -0.00010  -0.00704   0.00054  -0.00649   1.98975
   D142      -2.24491  -0.00009  -0.00672   0.00052  -0.00620  -2.25111
   D143      -0.11606  -0.00010  -0.00648   0.00039  -0.00609  -0.12215
   D144       3.10545   0.00021   0.00779  -0.00625   0.00173   3.10718
   D145       1.36578   0.00005   0.00781  -0.00580   0.00209   1.36788
   D146      -1.58755  -0.00035   0.00843  -0.00807   0.00043  -1.58712
   D147      -0.19245  -0.00002   0.00545  -0.00387   0.00170  -0.19075
   D148      -1.60059  -0.00006   0.00391  -0.00136   0.00264  -1.59794
   D149       0.42656  -0.00009   0.00222  -0.00108   0.00120   0.42775
   D150       2.50131  -0.00007   0.00308  -0.00173   0.00141   2.50272
   D151       1.61877  -0.00005  -0.00596   0.00130  -0.00449   1.61428
   D152      -2.63727  -0.00008  -0.00765   0.00157  -0.00594  -2.64321
   D153      -0.56251  -0.00007  -0.00678   0.00092  -0.00573  -0.56824
   D154       0.72699  -0.00005  -0.00479   0.00095  -0.00363   0.72336
   D155      -2.46865  -0.00018  -0.00613   0.00008  -0.00587  -2.47452
   D156      -1.34871   0.00011  -0.00320   0.00087  -0.00222  -1.35093
   D157       1.73884  -0.00003  -0.00454  -0.00001  -0.00446   1.73438
   D158       2.89020   0.00004  -0.00397   0.00151  -0.00233   2.88787
   D159      -0.30543  -0.00010  -0.00531   0.00064  -0.00458  -0.31001
   D160       0.93748   0.00031   0.00833  -0.00079   0.00781   0.94529
   D161      -2.14598   0.00045   0.00980   0.00010   0.01020  -2.13578
   D162       0.01059   0.00010   0.00246   0.00330   0.00578   0.01636
   D163      -2.94926   0.00010  -0.00343   0.00297  -0.00044  -2.94970
   D164       3.09711  -0.00003   0.00101   0.00248   0.00347   3.10058
   D165       0.13726  -0.00003  -0.00488   0.00215  -0.00275   0.13451
   D166      -2.59027   0.00000  -0.00875   0.00288  -0.00554  -2.59581
   D167       0.54240   0.00002  -0.00595   0.00044  -0.00585   0.53656
   D168      -1.12523  -0.00019  -0.01068   0.00408  -0.00669  -1.13193
   D169       2.16602  -0.00004  -0.00733   0.00200  -0.00529   2.16073
   D170      -3.00442  -0.00005   0.00049  -0.00913  -0.00863  -3.01306
   D171      -0.93323  -0.00002   0.00064  -0.00868  -0.00804  -0.94127
   D172       1.18688  -0.00007   0.00126  -0.00885  -0.00758   1.17929
   D173       0.31763  -0.00004  -0.00530  -0.00948  -0.01478   0.30285
   D174       2.38882  -0.00001  -0.00515  -0.00903  -0.01419   2.37464
   D175      -1.77426  -0.00007  -0.00453  -0.00920  -0.01373  -1.78799
   D176       1.06861  -0.00002  -0.00433   0.00649   0.00216   1.07077
   D177       3.11659   0.00002  -0.00452   0.00634   0.00182   3.11842
   D178      -1.05212  -0.00001  -0.00416   0.00590   0.00174  -1.05038
   D179      -0.93602  -0.00004  -0.00376   0.00564   0.00188  -0.93414
   D180       1.11196  -0.00001  -0.00394   0.00549   0.00155   1.11351
   D181      -3.05675  -0.00004  -0.00358   0.00505   0.00146  -3.05529
   D182      -3.04796  -0.00002  -0.00359   0.00581   0.00222  -3.04574
   D183      -0.99998   0.00002  -0.00377   0.00566   0.00189  -0.99809
   D184       1.11449  -0.00001  -0.00341   0.00522   0.00180   1.11630
   D185      -3.07354  -0.00003  -0.00065  -0.00729  -0.00794  -3.08148
   D186      -0.98509  -0.00004  -0.00084  -0.00703  -0.00788  -0.99296
   D187       1.11504  -0.00007  -0.00090  -0.00708  -0.00799   1.10706
   D188      -1.06178   0.00000  -0.00075  -0.00656  -0.00731  -1.06909
   D189       1.02667  -0.00001  -0.00094  -0.00631  -0.00725   1.01943
   D190       3.12681  -0.00003  -0.00100  -0.00636  -0.00736   3.11945
   D191       1.03434   0.00004  -0.00107  -0.00615  -0.00722   1.02711
   D192       3.12279   0.00003  -0.00126  -0.00590  -0.00716   3.11563
   D193      -1.06026   0.00001  -0.00132  -0.00595  -0.00727  -1.06753
   D194      -2.45200   0.00006  -0.00817   0.00170  -0.00647  -2.45847
   D195       0.71432   0.00006  -0.00787   0.00349  -0.00437   0.70995
   D196       1.68566  -0.00013  -0.00909   0.00100  -0.00811   1.67755
   D197      -1.43120  -0.00013  -0.00880   0.00278  -0.00602  -1.43721
   D198      -0.30258  -0.00001  -0.00793   0.00120  -0.00673  -0.30932
   D199       2.86374   0.00000  -0.00764   0.00299  -0.00464   2.85910
   D200       3.12792  -0.00017   0.00302  -0.00398  -0.00096   3.12695
   D201      -0.03890  -0.00020   0.00266  -0.00581  -0.00315  -0.04205
   D202      -3.07495  -0.00035  -0.00343   0.00802   0.00449  -3.07046
   D203      -1.34368  -0.00016  -0.00367   0.00758   0.00401  -1.33967
   D204       1.60854   0.00025  -0.00417   0.00973   0.00559   1.61413
   D205       0.20361  -0.00012  -0.00255   0.00637   0.00378   0.20739
   D206      -0.00930  -0.00007  -0.00176  -0.00179  -0.00354  -0.01284
   D207       3.01746  -0.00022  -0.00297  -0.00251  -0.00546   3.01200
   D208      -3.12604  -0.00006  -0.00136  -0.00005  -0.00142  -3.12747
   D209      -0.09928  -0.00020  -0.00256  -0.00077  -0.00334  -0.10262
         Item               Value     Threshold  Converged?
 Maximum Force            0.001643     0.000450     NO 
 RMS     Force            0.000228     0.000300     YES
 Maximum Displacement     0.152308     0.001800     NO 
 RMS     Displacement     0.043918     0.001200     NO 
 Predicted change in Energy=-9.075960D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.911873    0.901862    1.089230
      2          6           0       -6.200182   -0.107871   -0.041605
      3          6           0       -5.153418   -1.235049   -0.135453
      4          6           0       -3.789464   -0.781295   -0.643655
      5          8           0       -3.589874    0.301016   -1.250400
      6          8           0       -2.802512   -1.681129   -0.407838
      7          6           0       -3.053309    4.086331   -2.288770
      8          6           0       -1.724717    4.188233   -3.070122
      9          6           0       -0.700961    3.195458   -2.588265
     10          6           0       -0.786580    2.151877   -1.681106
     11          7           0        0.621441    3.152741   -3.069491
     12          6           0        1.281426    2.109529   -2.464104
     13          7           0        0.451056    1.492951   -1.614677
     14          6           0        4.007584    4.144477    2.016607
     15          6           0        4.390301    2.741694    2.532753
     16          6           0        3.611810    1.636669    1.869010
     17          6           0        2.567416    1.641639    0.957196
     18          7           0        3.862546    0.276119    2.119411
     19          6           0        2.989129   -0.481458    1.377653
     20          7           0        2.196993    0.325017    0.662981
     21          1           0       -4.948016    1.400350    0.926517
     22          1           0       -5.888305    0.402686    2.069304
     23          1           0       -6.687661    1.676888    1.130148
     24          1           0       -7.188787   -0.561808    0.116253
     25          1           0       -6.236928    0.423111   -1.001025
     26          1           0       -5.011378   -1.731963    0.833418
     27          1           0       -5.499602   -2.016165   -0.829755
     28          1           0       -3.475859    3.076790   -2.350718
     29          1           0       -3.786759    4.790631   -2.697469
     30          1           0       -2.905739    4.326710   -1.228718
     31          1           0       -1.922404    4.019268   -4.139842
     32          1           0       -1.324594    5.210070   -2.984417
     33          1           0       -1.639954    1.803735   -1.120791
     34          1           0        1.013699    3.777203   -3.762692
     35          1           0        2.298460    1.816485   -2.666798
     36          1           0        4.202661    4.239166    0.941312
     37          1           0        2.946585    4.358119    2.194904
     38          1           0        4.594933    4.910421    2.534610
     39          1           0        4.228867    2.701943    3.620643
     40          1           0        5.466990    2.579327    2.372517
     41          1           0        2.058174    2.478959    0.512770
     42          1           0        4.564085   -0.084241    2.753879
     43          1           0        2.937438   -1.557529    1.380216
     44          8           0       -0.675414   -1.119511   -1.543815
     45          1           0       -0.937860   -0.592045   -2.325867
     46          1           0       -1.852377   -1.416606   -0.874158
     47          6           0        3.253531   -1.877340   -2.052549
     48          8           0        2.499343   -0.862026   -2.061037
     49          7           0        2.749362   -3.148156   -1.932037
     50          6           0        1.313430   -3.423418   -1.938243
     51          6           0        0.659445   -3.435804   -0.550889
     52          8           0        0.966131   -2.565712    0.335622
     53          7           0       -0.295744   -4.373270   -0.363088
     54          1           0        0.797545   -2.612413   -2.468821
     55          1           0        1.132923   -4.367265   -2.465457
     56          1           0        3.393704   -3.928830   -1.897841
     57          1           0       -0.502620   -5.003099   -1.130360
     58          6           0       -1.201173   -4.405871    0.801395
     59          1           0       -1.779136   -5.333589    0.768285
     60          1           0       -0.619409   -4.390364    1.728727
     61          1           0       -1.884963   -3.549933    0.772345
     62          6           0        4.759915   -1.751450   -2.193318
     63          1           0        4.993901   -1.358618   -3.189726
     64          1           0        5.131015   -1.026882   -1.461172
     65          1           0        5.288384   -2.701196   -2.060095
     66          6           0       -1.754292    0.362601    4.640341
     67          1           0       -1.748486   -0.685321    4.979986
     68          1           0       -2.599789    0.834632    5.158413
     69          6           0       -2.030810    0.444227    3.119902
     70          1           0       -3.020267    0.017520    2.896968
     71          1           0       -2.058187    1.489389    2.795513
     72          8           0       -0.671969    0.262756    1.115599
     73          6           0       -1.026545   -0.262602    2.216444
     74          7           0       -0.545039   -1.477183    2.598059
     75          1           0       -0.835209   -1.902229    3.467636
     76          1           0        0.037704   -2.000826    1.938768
     77          6           0       -0.444671    1.059863    5.065615
     78          1           0       -0.462997    2.121751    4.786964
     79          1           0       -0.304014    0.999411    6.151830
     80          1           0        0.429902    0.601043    4.585021
     81         29           0        0.695808   -0.243765   -0.527682
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0972666      0.0756175      0.0708438
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5096.8379492704 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33559 LenP2D=  121497.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.45D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999987   -0.003165   -0.001182   -0.003903 Ang=  -0.59 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48880666     A.U. after   14 cycles
            NFock= 14  Conv=0.54D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33559 LenP2D=  121497.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000001863    0.000051414    0.000047054
      3        6           0.000100282   -0.000046931   -0.000055411
      4        6           0.000390471   -0.000282929    0.000161805
      5        8          -0.000349830   -0.000276454   -0.000074756
      6        8          -0.000579760    0.000394397   -0.000322206
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000174123    0.000161361    0.000032250
      9        6          -0.000099046    0.000018289   -0.000158806
     10        6           0.000328645    0.000095053    0.000121167
     11        7           0.000250806    0.000011085    0.000041102
     12        6           0.000042050   -0.000042845   -0.000197590
     13        7          -0.000034338    0.000090557    0.000463572
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000016899    0.000063004   -0.000062960
     16        6           0.000025655    0.000036187   -0.000162352
     17        6          -0.000038709    0.000003219    0.000063363
     18        7           0.000094640   -0.000299439    0.000109272
     19        6          -0.000070297    0.000210813   -0.000084935
     20        7           0.000312973    0.000033070   -0.000138834
     21        1           0.000011729    0.000034470    0.000033783
     22        1          -0.000038417   -0.000017119   -0.000012834
     23        1           0.000027734   -0.000007189    0.000004892
     24        1           0.000021489    0.000006201   -0.000012413
     25        1          -0.000024626   -0.000000221    0.000014921
     26        1           0.000010309    0.000030050    0.000073479
     27        1          -0.000013591    0.000102559    0.000042587
     28        1           0.000024188    0.000044539   -0.000020737
     29        1          -0.000034560   -0.000024293   -0.000026499
     30        1          -0.000009961   -0.000003832    0.000004038
     31        1          -0.000059706   -0.000022287   -0.000028434
     32        1           0.000005192   -0.000027961    0.000085081
     33        1          -0.000175224   -0.000108900   -0.000032495
     34        1          -0.000059394    0.000002970    0.000007516
     35        1          -0.000015004   -0.000054984    0.000028346
     36        1           0.000014920    0.000042151    0.000014935
     37        1          -0.000043612    0.000053775    0.000003455
     38        1          -0.000017997   -0.000023418    0.000002813
     39        1           0.000005807    0.000023299    0.000025815
     40        1           0.000004135   -0.000022840    0.000008552
     41        1          -0.000050414   -0.000007972   -0.000025601
     42        1           0.000010934    0.000035481   -0.000030344
     43        1           0.000002021   -0.000034518    0.000012639
     44        8           0.000261488    0.000106391    0.000219294
     45        1          -0.000816738   -0.000110608   -0.000024082
     46        1           0.000315905   -0.000138265    0.000474582
     47        6           0.000086013   -0.000082722    0.000101130
     48        8          -0.000014289    0.000056600   -0.000013486
     49        7           0.000089072    0.000086440   -0.000039563
     50        6          -0.000033493   -0.000078535   -0.000081713
     51        6           0.000198076    0.000302512    0.000043711
     52        8          -0.000199751   -0.000350674   -0.000113227
     53        7           0.000022443   -0.000209105   -0.000210466
     54        1          -0.000133074    0.000123298    0.000103167
     55        1           0.000002611   -0.000008136    0.000001837
     56        1          -0.000006549    0.000001070    0.000052704
     57        1          -0.000043715    0.000013640   -0.000003102
     58        6           0.000091366   -0.000045989    0.000069409
     59        1          -0.000024686   -0.000025832    0.000003079
     60        1          -0.000022479    0.000069080    0.000018883
     61        1          -0.000068827    0.000007096   -0.000058996
     62        6          -0.000002303    0.000005626    0.000054375
     63        1           0.000010569    0.000014460   -0.000015674
     64        1           0.000000826    0.000007208    0.000003543
     65        1          -0.000043546    0.000007354   -0.000015662
     66        6          -0.000006607    0.000014762    0.000294856
     67        1           0.000076562   -0.000089390    0.000069745
     68        1          -0.000029498    0.000057307   -0.000011538
     69        6           0.000020402    0.000053416   -0.000012103
     70        1          -0.000012030   -0.000032609   -0.000144302
     71        1           0.000006007   -0.000074082    0.000046105
     72        8          -0.000058796   -0.000698995   -0.000261151
     73        6          -0.000001911    0.000634843   -0.000046357
     74        7           0.000065293   -0.000004501    0.000118711
     75        1           0.000007470   -0.000158469    0.000064585
     76        1          -0.000099137    0.000110530   -0.000093450
     77        6          -0.000076794   -0.000045189   -0.000132282
     78        1           0.000031862    0.000047277    0.000040547
     79        1          -0.000015972   -0.000008819   -0.000022033
     80        1           0.000039974    0.000010567    0.000033261
     81       29           0.000396332    0.000219435   -0.000342954
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000816738 RMS     0.000147840

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000814637 RMS     0.000112202
 Search for a local minimum.
 Step number  29 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   25   26   27   28   29
 DE= -1.04D-04 DEPred=-9.08D-05 R= 1.14D+00
 TightC=F SS=  1.41D+00  RLast= 1.17D-01 DXNew= 1.2882D+00 3.5046D-01
 Trust test= 1.14D+00 RLast= 1.17D-01 DXMaxT set to 7.66D-01
 ITU=  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00062   0.00228   0.00230   0.00231   0.00232
     Eigenvalues ---    0.00235   0.00243   0.00331   0.00358   0.00466
     Eigenvalues ---    0.00539   0.00553   0.00575   0.00729   0.00735
     Eigenvalues ---    0.00873   0.01000   0.01112   0.01156   0.01224
     Eigenvalues ---    0.01312   0.01371   0.01447   0.01454   0.01551
     Eigenvalues ---    0.01611   0.01763   0.01792   0.01828   0.01834
     Eigenvalues ---    0.01923   0.01976   0.01987   0.02030   0.02140
     Eigenvalues ---    0.02230   0.02268   0.02283   0.02325   0.02367
     Eigenvalues ---    0.02520   0.02528   0.02780   0.02822   0.03153
     Eigenvalues ---    0.03264   0.03316   0.03462   0.03668   0.03780
     Eigenvalues ---    0.03913   0.03974   0.04136   0.04356   0.04598
     Eigenvalues ---    0.04692   0.04724   0.04834   0.04960   0.05178
     Eigenvalues ---    0.05219   0.05326   0.05379   0.05388   0.05403
     Eigenvalues ---    0.05431   0.05439   0.05474   0.05478   0.05514
     Eigenvalues ---    0.05531   0.05556   0.06209   0.06614   0.06907
     Eigenvalues ---    0.07285   0.07488   0.07542   0.07579   0.07787
     Eigenvalues ---    0.08357   0.08426   0.08464   0.09150   0.09329
     Eigenvalues ---    0.09441   0.09637   0.09794   0.09947   0.10101
     Eigenvalues ---    0.10210   0.10500   0.10727   0.11359   0.12140
     Eigenvalues ---    0.12256   0.12330   0.12849   0.12922   0.12933
     Eigenvalues ---    0.13245   0.13545   0.14162   0.14828   0.15315
     Eigenvalues ---    0.15765   0.15866   0.15924   0.15967   0.15974
     Eigenvalues ---    0.15983   0.15991   0.15995   0.15996   0.15998
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16001   0.16003   0.16005   0.16008   0.16010
     Eigenvalues ---    0.16011   0.16012   0.16035   0.16044   0.16090
     Eigenvalues ---    0.16113   0.16140   0.16248   0.16728   0.18630
     Eigenvalues ---    0.20297   0.21559   0.21756   0.21935   0.21958
     Eigenvalues ---    0.22107   0.22130   0.22362   0.22739   0.22903
     Eigenvalues ---    0.22949   0.23197   0.23653   0.23859   0.24008
     Eigenvalues ---    0.24582   0.24781   0.24854   0.25027   0.25235
     Eigenvalues ---    0.25759   0.26459   0.27787   0.28023   0.28155
     Eigenvalues ---    0.28168   0.28224   0.28265   0.28350   0.29675
     Eigenvalues ---    0.30057   0.30606   0.30854   0.31707   0.31800
     Eigenvalues ---    0.33515   0.33591   0.33611   0.33624   0.33632
     Eigenvalues ---    0.33637   0.33644   0.33679   0.33751   0.33779
     Eigenvalues ---    0.33900   0.33907   0.33928   0.33952   0.33965
     Eigenvalues ---    0.33977   0.34011   0.34022   0.34031   0.34048
     Eigenvalues ---    0.34061   0.34106   0.34115   0.34155   0.34169
     Eigenvalues ---    0.34178   0.34188   0.34198   0.34276   0.34278
     Eigenvalues ---    0.34337   0.34413   0.35089   0.35207   0.36273
     Eigenvalues ---    0.36318   0.36382   0.36486   0.39537   0.39576
     Eigenvalues ---    0.42512   0.42619   0.43291   0.45295   0.45386
     Eigenvalues ---    0.45433   0.45606   0.45619   0.45801   0.45905
     Eigenvalues ---    0.49224   0.49362   0.49436   0.49756   0.52259
     Eigenvalues ---    0.53152   0.55118   0.55168   0.55515   0.56657
     Eigenvalues ---    0.72365   0.74324   0.75650   0.799981000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-1.60652714D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.18697   -0.29593    0.39002   -0.15067   -0.13039
 Iteration  1 RMS(Cart)=  0.05794955 RMS(Int)=  0.00049811
 Iteration  2 RMS(Cart)=  0.00128265 RMS(Int)=  0.00012452
 Iteration  3 RMS(Cart)=  0.00000189 RMS(Int)=  0.00012452
 Iteration  4 RMS(Cart)=  0.00000027 RMS(Int)=  0.00012452
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00000   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296  -0.00010   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00009   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00016   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00005   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00001   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537  -0.00002   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00008   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00003   0.00000   0.00000   0.00000   4.71564
    R1        2.91623  -0.00010   0.00004  -0.00032  -0.00029   2.91594
    R2        2.07353  -0.00003  -0.00013  -0.00009  -0.00022   2.07331
    R3        2.07894  -0.00002   0.00003  -0.00003   0.00001   2.07895
    R4        2.07370   0.00002   0.00001   0.00004   0.00005   2.07375
    R5        2.91230  -0.00012  -0.00038  -0.00018  -0.00055   2.91175
    R6        2.07725   0.00002   0.00002   0.00013   0.00015   2.07741
    R7        2.07335  -0.00001   0.00004  -0.00002   0.00002   2.07337
    R8        2.88115   0.00018   0.00030   0.00041   0.00072   2.88187
    R9        2.07510   0.00007   0.00021   0.00012   0.00033   2.07542
   R10        2.08045   0.00002  -0.00002  -0.00003  -0.00004   2.08041
   R11        2.37488   0.00043  -0.00003   0.00013   0.00024   2.37512
   R12        2.56292   0.00032  -0.00016  -0.00064  -0.00059   2.56233
   R13        5.66520   0.00007   0.09608   0.07027   0.16608   5.83128
   R14        2.06161  -0.00052  -0.00133  -0.00167  -0.00291   2.05869
   R15        2.91903  -0.00019   0.00005   0.00007   0.00013   2.91916
   R16        2.07144   0.00005   0.00001  -0.00008  -0.00008   2.07136
   R17        2.07097   0.00000   0.00004   0.00009   0.00013   2.07111
   R18        2.07291   0.00001  -0.00003  -0.00007  -0.00010   2.07281
   R19        2.84457  -0.00011  -0.00011  -0.00002  -0.00014   2.84443
   R20        2.08036   0.00002   0.00006   0.00004   0.00010   2.08046
   R21        2.08007   0.00005   0.00002   0.00005   0.00007   2.08014
   R22        2.61802  -0.00002  -0.00020   0.00011  -0.00010   2.61792
   R23        2.66052  -0.00016   0.00025  -0.00028  -0.00002   2.66050
   R24        2.65259   0.00009   0.00034  -0.00013   0.00020   2.65279
   R25        2.03828  -0.00020   0.00032  -0.00023   0.00009   2.03837
   R26        2.59820  -0.00002  -0.00011  -0.00005  -0.00015   2.59805
   R27        1.91259   0.00002  -0.00001   0.00005   0.00004   1.91263
   R28        2.52913   0.00007   0.00005   0.00022   0.00027   2.52940
   R29        2.03645  -0.00001  -0.00001  -0.00008  -0.00010   2.03636
   R30        3.89927  -0.00018  -0.00460  -0.00642  -0.01102   3.88825
   R31        2.91574   0.00000   0.00004  -0.00008  -0.00004   2.91570
   R32        2.07292  -0.00003   0.00000  -0.00015  -0.00015   2.07277
   R33        2.07281  -0.00005   0.00001  -0.00018  -0.00016   2.07265
   R34        2.07007   0.00002   0.00001   0.00013   0.00013   2.07020
   R35        2.84571  -0.00003  -0.00002  -0.00007  -0.00008   2.84563
   R36        2.07968   0.00003   0.00001   0.00009   0.00010   2.07978
   R37        2.07981  -0.00001  -0.00001  -0.00010  -0.00012   2.07970
   R38        2.61997  -0.00013  -0.00019   0.00003  -0.00014   2.61983
   R39        2.65684  -0.00015   0.00001  -0.00037  -0.00037   2.65647
   R40        2.64377   0.00002   0.00004  -0.00004   0.00001   2.64378
   R41        2.03349  -0.00001  -0.00007  -0.00003  -0.00010   2.03339
   R42        2.59587   0.00002   0.00001   0.00018   0.00018   2.59605
   R43        1.91280   0.00000   0.00001   0.00001   0.00002   1.91282
   R44        2.52732   0.00003   0.00002   0.00005   0.00007   2.52739
   R45        2.03583  -0.00004  -0.00011  -0.00007  -0.00018   2.03565
   R46        3.77697  -0.00038  -0.00023   0.00091   0.00069   3.77766
   R47        1.85029  -0.00017  -0.00056  -0.00051  -0.00095   1.84934
   R48        2.61981  -0.00008   0.00159  -0.00211  -0.00038   2.61943
   R49        3.62498  -0.00081   0.00083  -0.00201  -0.00117   3.62381
   R50        2.39014   0.00002  -0.00057  -0.00005  -0.00056   2.38957
   R51        2.59360   0.00003   0.00104   0.00026   0.00136   2.59496
   R52        2.86893   0.00003   0.00006   0.00005   0.00011   2.86904
   R53        4.62353  -0.00001   0.02512   0.01379   0.03889   4.66242
   R54        2.76295  -0.00017   0.00006  -0.00062  -0.00056   2.76239
   R55        1.91395   0.00000  -0.00005   0.00000  -0.00005   1.91390
   R56        2.89850  -0.00007   0.00025  -0.00050  -0.00020   2.89830
   R57        2.07473  -0.00019  -0.00050  -0.00068  -0.00118   2.07355
   R58        2.07129  -0.00001   0.00000   0.00008   0.00008   2.07136
   R59        2.41783   0.00018   0.00048   0.00095   0.00144   2.41927
   R60        2.55393  -0.00016  -0.00048  -0.00042  -0.00090   2.55302
   R61        4.70910  -0.00021  -0.06013  -0.02859  -0.08880   4.62030
   R62        1.91618   0.00000  -0.00001   0.00004   0.00003   1.91620
   R63        2.78815   0.00001   0.00021  -0.00001   0.00020   2.78836
   R64        2.06646  -0.00004  -0.00004  -0.00006  -0.00010   2.06637
   R65        2.06891   0.00004   0.00004   0.00012   0.00016   2.06908
   R66        2.07099  -0.00005  -0.00001  -0.00016  -0.00017   2.07082
   R67        2.07173   0.00000  -0.00001  -0.00003  -0.00004   2.07169
   R68        2.06901   0.00000   0.00003   0.00004   0.00006   2.06908
   R69        2.06927   0.00003   0.00001   0.00007   0.00008   2.06935
   R70        2.08173  -0.00008  -0.00006  -0.00023  -0.00029   2.08144
   R71        2.07533  -0.00005   0.00001  -0.00016  -0.00015   2.07517
   R72        2.92442   0.00025   0.00034   0.00117   0.00151   2.92593
   R73        2.91664  -0.00001  -0.00014  -0.00003  -0.00017   2.91647
   R74        2.07939   0.00002  -0.00004   0.00020   0.00016   2.07955
   R75        2.06866   0.00007  -0.00016   0.00005  -0.00011   2.06855
   R76        2.88107   0.00016  -0.00011   0.00076   0.00065   2.88172
   R77        2.40046   0.00046  -0.00086  -0.00007  -0.00093   2.39953
   R78        4.15213  -0.00006   0.00922   0.00754   0.01676   4.16889
   R79        2.57217  -0.00004   0.00110   0.00036   0.00147   2.57364
   R80        1.90949  -0.00004  -0.00005  -0.00015  -0.00020   1.90929
   R81        1.93497   0.00017  -0.00063  -0.00023  -0.00086   1.93411
   R82        2.07490  -0.00005   0.00000  -0.00005  -0.00005   2.07486
   R83        2.07294  -0.00002   0.00002  -0.00010  -0.00008   2.07286
   R84        2.07557  -0.00004   0.00003  -0.00007  -0.00004   2.07554
    A1        1.93125   0.00003  -0.00030   0.00050   0.00020   1.93145
    A2        1.93899   0.00001  -0.00007  -0.00006  -0.00013   1.93886
    A3        1.93624  -0.00001   0.00015  -0.00053  -0.00037   1.93587
    A4        1.89592  -0.00004   0.00018  -0.00031  -0.00015   1.89577
    A5        1.88145   0.00001   0.00013   0.00021   0.00034   1.88179
    A6        1.87800   0.00000  -0.00006   0.00018   0.00012   1.87811
    A7        1.97827  -0.00010   0.00001   0.00032   0.00036   1.97863
    A8        1.91027   0.00002  -0.00018   0.00011  -0.00008   1.91019
    A9        1.90751   0.00004  -0.00001  -0.00006  -0.00008   1.90743
   A10        1.89396   0.00003  -0.00016  -0.00019  -0.00036   1.89361
   A11        1.90018   0.00003   0.00051  -0.00041   0.00009   1.90028
   A12        1.87058  -0.00001  -0.00018   0.00022   0.00005   1.87063
   A13        1.99353   0.00021   0.00145  -0.00005   0.00141   1.99495
   A14        1.94454  -0.00010  -0.00026  -0.00042  -0.00068   1.94386
   A15        1.92171   0.00001   0.00077  -0.00010   0.00066   1.92237
   A16        1.88921  -0.00004  -0.00053   0.00018  -0.00036   1.88885
   A17        1.85694  -0.00008  -0.00058   0.00044  -0.00015   1.85679
   A18        1.85047   0.00000  -0.00106   0.00000  -0.00105   1.84942
   A19        2.16436   0.00052   0.00083   0.00003   0.00093   2.16529
   A20        1.97752  -0.00034  -0.00131  -0.00043  -0.00166   1.97585
   A21        2.14096  -0.00019   0.00042   0.00052   0.00078   2.14174
   A22        1.62797   0.00004  -0.01551  -0.00797  -0.02399   1.60398
   A23        1.98077  -0.00017   0.00582   0.00131   0.00702   1.98779
   A24        1.94306   0.00001   0.00043   0.00052   0.00095   1.94401
   A25        1.92261  -0.00007  -0.00007  -0.00048  -0.00055   1.92205
   A26        1.93763   0.00000  -0.00022  -0.00018  -0.00041   1.93722
   A27        1.88895   0.00003   0.00003   0.00031   0.00034   1.88929
   A28        1.88420   0.00001  -0.00057  -0.00022  -0.00078   1.88342
   A29        1.88556   0.00003   0.00040   0.00005   0.00045   1.88602
   A30        1.96009   0.00005  -0.00042   0.00004  -0.00040   1.95969
   A31        1.90386   0.00004   0.00018   0.00032   0.00051   1.90437
   A32        1.91188  -0.00006   0.00018  -0.00050  -0.00030   1.91158
   A33        1.90917  -0.00003   0.00016   0.00021   0.00037   1.90954
   A34        1.91783  -0.00001  -0.00009   0.00006  -0.00002   1.91781
   A35        1.85815   0.00001   0.00001  -0.00014  -0.00014   1.85801
   A36        2.29746   0.00000  -0.00049  -0.00122  -0.00174   2.29573
   A37        2.15245  -0.00005   0.00011   0.00114   0.00127   2.15373
   A38        1.83279   0.00006   0.00036   0.00012   0.00049   1.83328
   A39        1.90721  -0.00005  -0.00051  -0.00020  -0.00071   1.90649
   A40        2.25516   0.00001  -0.00037  -0.00014  -0.00051   2.25465
   A41        2.11939   0.00003   0.00073   0.00048   0.00121   2.12059
   A42        1.90011   0.00005  -0.00003   0.00012   0.00008   1.90019
   A43        2.18882   0.00002   0.00001   0.00026   0.00027   2.18909
   A44        2.19405  -0.00007   0.00004  -0.00038  -0.00034   2.19371
   A45        1.90836  -0.00003  -0.00023  -0.00022  -0.00047   1.90789
   A46        2.18528  -0.00002   0.00011  -0.00012  -0.00001   2.18527
   A47        2.18908   0.00005   0.00011   0.00035   0.00046   2.18955
   A48        1.87627  -0.00003   0.00043   0.00018   0.00062   1.87689
   A49        2.12306  -0.00024  -0.00256  -0.00110  -0.00369   2.11938
   A50        2.27642   0.00026   0.00336   0.00077   0.00418   2.28060
   A51        1.94152  -0.00004   0.00000  -0.00033  -0.00033   1.94119
   A52        1.94189  -0.00006   0.00008  -0.00058  -0.00051   1.94137
   A53        1.92252   0.00004  -0.00002   0.00038   0.00036   1.92288
   A54        1.89078   0.00004   0.00001   0.00007   0.00008   1.89085
   A55        1.88371   0.00001   0.00024   0.00036   0.00062   1.88433
   A56        1.88135   0.00002  -0.00032   0.00014  -0.00018   1.88117
   A57        1.97303  -0.00005  -0.00008  -0.00050  -0.00054   1.97248
   A58        1.90407   0.00003  -0.00003  -0.00015  -0.00018   1.90389
   A59        1.90507  -0.00001   0.00015  -0.00001   0.00012   1.90519
   A60        1.91067   0.00001   0.00005   0.00047   0.00051   1.91118
   A61        1.91061   0.00002  -0.00011   0.00021   0.00009   1.91070
   A62        1.85677  -0.00001   0.00001   0.00001   0.00003   1.85680
   A63        2.31404   0.00003   0.00006  -0.00032  -0.00023   2.31381
   A64        2.14054  -0.00006  -0.00003   0.00034   0.00029   2.14083
   A65        1.82859   0.00002  -0.00004  -0.00002  -0.00006   1.82852
   A66        1.91175   0.00000   0.00025   0.00007   0.00032   1.91207
   A67        2.25351  -0.00002  -0.00022  -0.00004  -0.00025   2.25325
   A68        2.11781   0.00002  -0.00004   0.00000  -0.00004   2.11776
   A69        1.90089   0.00008  -0.00012   0.00011  -0.00001   1.90088
   A70        2.18923   0.00001   0.00005  -0.00003   0.00002   2.18925
   A71        2.19297  -0.00008   0.00006  -0.00003   0.00003   2.19300
   A72        1.90984  -0.00011   0.00023  -0.00009   0.00014   1.90998
   A73        2.18963   0.00006  -0.00019  -0.00037  -0.00056   2.18906
   A74        2.18361   0.00005  -0.00003   0.00045   0.00042   2.18403
   A75        1.87370   0.00002  -0.00032  -0.00006  -0.00039   1.87332
   A76        2.20429  -0.00006  -0.00053   0.00024  -0.00026   2.20403
   A77        2.20384   0.00005   0.00087  -0.00007   0.00077   2.20460
   A78        1.84803   0.00046   0.00882   0.01021   0.01893   1.86696
   A79        1.94847  -0.00064  -0.00181  -0.00323  -0.00476   1.94371
   A80        2.03625  -0.00006  -0.00260   0.00010  -0.00317   2.03308
   A81        1.68209  -0.00034  -0.03101  -0.02239  -0.05339   1.62870
   A82        2.12331   0.00007  -0.00100  -0.00013  -0.00116   2.12215
   A83        2.12289  -0.00002   0.00114   0.00035   0.00150   2.12438
   A84        2.03690  -0.00004  -0.00013  -0.00020  -0.00032   2.03658
   A85        2.26294  -0.00006  -0.01145  -0.00859  -0.02002   2.24293
   A86        2.13497  -0.00015  -0.00086  -0.00036  -0.00133   2.13365
   A87        2.07484   0.00006   0.00047   0.00021   0.00070   2.07554
   A88        2.07126   0.00008   0.00020   0.00012   0.00036   2.07162
   A89        2.00031  -0.00002   0.00046   0.00088   0.00127   2.00158
   A90        1.90124  -0.00008  -0.00035  -0.00071  -0.00111   1.90012
   A91        1.90276   0.00005  -0.00002   0.00036   0.00043   1.90319
   A92        1.81598   0.00004   0.00041  -0.00002   0.00045   1.81643
   A93        1.93681  -0.00002  -0.00031  -0.00011  -0.00043   1.93638
   A94        1.90314   0.00002  -0.00021  -0.00052  -0.00074   1.90240
   A95        2.11650  -0.00009   0.00019   0.00059   0.00069   2.11720
   A96        2.01822  -0.00014   0.00004  -0.00055  -0.00047   2.01775
   A97        2.14701   0.00024  -0.00021   0.00002  -0.00015   2.14686
   A98        1.94724   0.00001   0.00889   0.00421   0.01308   1.96031
   A99        2.05998  -0.00001  -0.00022   0.00015  -0.00007   2.05991
   A100       2.16365  -0.00005   0.00019  -0.00003   0.00016   2.16381
   A101       2.04686   0.00005  -0.00003   0.00020   0.00017   2.04703
   A102       1.89568   0.00000  -0.00033  -0.00019  -0.00053   1.89515
   A103       1.91995   0.00002   0.00048   0.00080   0.00127   1.92122
   A104       1.92273  -0.00010   0.00037  -0.00066  -0.00029   1.92245
   A105       1.89496  -0.00002  -0.00023   0.00003  -0.00020   1.89476
   A106       1.90924   0.00004  -0.00007  -0.00064  -0.00070   1.90854
   A107       1.92084   0.00006  -0.00023   0.00065   0.00042   1.92126
   A108       1.90261  -0.00003   0.00006  -0.00036  -0.00029   1.90232
   A109       1.90624   0.00000  -0.00025   0.00032   0.00007   1.90631
   A110       1.97759   0.00006   0.00015   0.00035   0.00050   1.97809
   A111       1.87370   0.00002  -0.00002  -0.00005  -0.00006   1.87364
   A112       1.89479  -0.00002   0.00010  -0.00020  -0.00010   1.89470
   A113       1.90610  -0.00002  -0.00006  -0.00009  -0.00015   1.90594
   A114       1.84158  -0.00007   0.00046  -0.00023   0.00023   1.84181
   A115       1.93268   0.00008  -0.00001   0.00025   0.00024   1.93292
   A116       1.91806   0.00005  -0.00047   0.00026  -0.00021   1.91785
   A117       1.87889   0.00006   0.00025   0.00069   0.00094   1.87983
   A118       1.90615   0.00007   0.00027   0.00032   0.00059   1.90674
   A119       1.98068  -0.00018  -0.00042  -0.00120  -0.00162   1.97906
   A120       1.91694   0.00009  -0.00025   0.00114   0.00089   1.91783
   A121       1.92407  -0.00011   0.00015  -0.00091  -0.00076   1.92331
   A122       2.02646   0.00017  -0.00161  -0.00019  -0.00180   2.02466
   A123       1.86264   0.00000   0.00056  -0.00052   0.00004   1.86268
   A124       1.86761  -0.00013   0.00151   0.00065   0.00216   1.86977
   A125       1.85825  -0.00003  -0.00017  -0.00020  -0.00038   1.85788
   A126       2.38410   0.00003   0.00155  -0.00243  -0.00088   2.38322
   A127       2.10096  -0.00035   0.00189   0.00127   0.00317   2.10413
   A128       2.07211  -0.00009  -0.00064  -0.00098  -0.00162   2.07050
   A129       2.10980   0.00044  -0.00123  -0.00032  -0.00155   2.10825
   A130       2.11186  -0.00022   0.00114  -0.00010   0.00105   2.11290
   A131       2.06820   0.00017  -0.00251  -0.00033  -0.00284   2.06536
   A132       2.09719   0.00006   0.00160   0.00062   0.00222   2.09941
   A133       1.93138  -0.00001   0.00010  -0.00036  -0.00026   1.93112
   A134       1.93558   0.00002   0.00001   0.00016   0.00017   1.93575
   A135       1.94589  -0.00001  -0.00040  -0.00003  -0.00043   1.94546
   A136       1.88256  -0.00002   0.00015   0.00011   0.00026   1.88282
   A137       1.88204   0.00003   0.00012   0.00026   0.00037   1.88242
   A138       1.88405  -0.00001   0.00004  -0.00013  -0.00009   1.88396
   A139       1.73493   0.00007  -0.00178  -0.00134  -0.00309   1.73183
   A140       1.59121  -0.00014  -0.00489  -0.00142  -0.00631   1.58490
   A141       1.54077   0.00026  -0.00533  -0.00026  -0.00555   1.53522
   A142       1.69725  -0.00028  -0.00092  -0.00465  -0.00558   1.69167
   A143       2.95359   0.00008   0.00632   0.00255   0.00880   2.96239
   A144       1.46219  -0.00014  -0.00175   0.00012  -0.00150   1.46068
   A145       1.54810   0.00012   0.00447  -0.00041   0.00404   1.55215
   A146       1.52720   0.00000  -0.00116   0.00029  -0.00100   1.52620
   A147       1.65046   0.00014   0.00115  -0.00103   0.00013   1.65060
   A148       1.40572  -0.00004   0.00191   0.00306   0.00502   1.41074
   A149       1.62726   0.00001   0.00359   0.00177   0.00523   1.63249
   A150       1.47233  -0.00008   0.00554   0.00434   0.00976   1.48209
   A151       1.59403   0.00015   0.00172   0.00030   0.00205   1.59608
   A152       3.13693   0.00026   0.00976   0.01427   0.02360   3.16053
   A153       3.28303   0.00019   0.00269  -0.00175   0.00095   3.28398
   A154       3.23802  -0.00002  -0.00625  -0.00491  -0.01113   3.22689
   A155       3.21275   0.00027   0.00427  -0.00049   0.00383   3.21658
   A156       3.28687  -0.00014   0.00045  -0.00432  -0.00385   3.28303
   A157       3.28023   0.00014   0.00415   0.00048   0.00459   3.28482
    D1        1.06909  -0.00001   0.00025   0.00200   0.00225   1.07134
    D2       -3.09732  -0.00002  -0.00007   0.00205   0.00197  -3.09534
    D3       -1.05366   0.00000  -0.00040   0.00235   0.00195  -1.05172
    D4       -1.03840   0.00002   0.00028   0.00210   0.00238  -1.03601
    D5        1.07838   0.00000  -0.00005   0.00215   0.00211   1.08049
    D6        3.12203   0.00002  -0.00037   0.00244   0.00208   3.12411
    D7       -3.12662   0.00001   0.00031   0.00225   0.00257  -3.12405
    D8       -1.00984  -0.00001  -0.00001   0.00230   0.00229  -1.00755
    D9        1.03381   0.00002  -0.00034   0.00260   0.00226   1.03607
   D10       -1.22957  -0.00003  -0.00619   0.00114  -0.00505  -1.23463
   D11        0.91780  -0.00001  -0.00600   0.00100  -0.00499   0.91281
   D12        2.96583  -0.00006  -0.00699   0.00069  -0.00630   2.95953
   D13        2.92770   0.00000  -0.00585   0.00093  -0.00493   2.92277
   D14       -1.20811   0.00002  -0.00566   0.00079  -0.00487  -1.21298
   D15        0.83991  -0.00004  -0.00665   0.00047  -0.00618   0.83374
   D16        0.89728  -0.00002  -0.00583   0.00099  -0.00484   0.89243
   D17        3.04465   0.00000  -0.00564   0.00085  -0.00479   3.03987
   D18       -1.19051  -0.00006  -0.00663   0.00053  -0.00609  -1.19660
   D19       -0.30059  -0.00003   0.01316   0.00353   0.01676  -0.28383
   D20        2.86906  -0.00001   0.01595  -0.00130   0.01461   2.88367
   D21       -2.47768  -0.00002   0.01288   0.00398   0.01692  -2.46076
   D22        0.69197   0.00001   0.01567  -0.00085   0.01476   0.70674
   D23        1.82324   0.00005   0.01462   0.00368   0.01837   1.84161
   D24       -1.29029   0.00007   0.01741  -0.00114   0.01621  -1.27408
   D25       -2.84043   0.00014   0.02096  -0.00254   0.01809  -2.82234
   D26        0.27055   0.00012   0.01789   0.00271   0.02041   0.29096
   D27        3.01995  -0.00002  -0.01155   0.00189  -0.01027   3.00968
   D28       -0.09402  -0.00001  -0.00881  -0.00286  -0.01240  -0.10641
   D29       -0.60984   0.00005  -0.04315  -0.00671  -0.04961  -0.65946
   D30       -0.46476   0.00007  -0.04200  -0.01356  -0.05670  -0.52145
   D31        1.72220  -0.00033  -0.03691  -0.00531  -0.04286   1.67934
   D32       -1.00060  -0.00002   0.00238   0.00084   0.00321  -0.99739
   D33        1.11890   0.00000   0.00243   0.00135   0.00377   1.12267
   D34       -3.13674   0.00000   0.00264   0.00108   0.00372  -3.13302
   D35       -3.09623  -0.00002   0.00211   0.00043   0.00253  -3.09369
   D36       -0.97672   0.00000   0.00216   0.00094   0.00309  -0.97363
   D37        1.05082   0.00001   0.00237   0.00067   0.00304   1.05386
   D38        1.09909  -0.00001   0.00179   0.00079   0.00259   1.10167
   D39       -3.06459   0.00001   0.00184   0.00130   0.00315  -3.06145
   D40       -1.03705   0.00002   0.00205   0.00104   0.00310  -1.03395
   D41        0.12328  -0.00001   0.02217  -0.00503   0.01714   0.14042
   D42       -3.05676   0.00003   0.02145  -0.00329   0.01816  -3.03860
   D43       -1.99318  -0.00006   0.02210  -0.00561   0.01650  -1.97668
   D44        1.10996  -0.00003   0.02139  -0.00387   0.01752   1.12748
   D45        2.25605  -0.00006   0.02205  -0.00559   0.01646   2.27251
   D46       -0.92400  -0.00002   0.02134  -0.00385   0.01749  -0.90651
   D47        3.10757   0.00001  -0.00066   0.00156   0.00089   3.10846
   D48        0.02369  -0.00001   0.00265  -0.00136   0.00129   0.02498
   D49       -0.00076  -0.00001  -0.00004   0.00003  -0.00001  -0.00077
   D50       -3.08464  -0.00003   0.00327  -0.00288   0.00038  -3.08426
   D51       -3.10621  -0.00001   0.00031  -0.00091  -0.00060  -3.10681
   D52        0.01457   0.00000   0.00078  -0.00110  -0.00032   0.01425
   D53        0.00563   0.00001  -0.00026   0.00040   0.00014   0.00577
   D54        3.12641   0.00002   0.00022   0.00020   0.00042   3.12683
   D55       -0.00447   0.00001   0.00033  -0.00046  -0.00012  -0.00459
   D56       -3.02811   0.00003  -0.01028   0.00069  -0.00963  -3.03774
   D57        3.08472   0.00002  -0.00272   0.00217  -0.00054   3.08418
   D58        0.06108   0.00004  -0.01333   0.00332  -0.01004   0.05103
   D59       -0.00869  -0.00001   0.00049  -0.00070  -0.00022  -0.00891
   D60        3.10146   0.00000   0.00003  -0.00073  -0.00071   3.10075
   D61       -3.12940  -0.00002   0.00001  -0.00052  -0.00051  -3.12990
   D62       -0.01924  -0.00001  -0.00045  -0.00054  -0.00100  -0.02024
   D63        0.00804   0.00000  -0.00050   0.00071   0.00021   0.00825
   D64        3.01763  -0.00007   0.01092  -0.00076   0.01014   3.02777
   D65       -3.10203  -0.00001  -0.00004   0.00074   0.00071  -3.10132
   D66       -0.09243  -0.00008   0.01138  -0.00072   0.01064  -0.08179
   D67       -2.16630  -0.00002  -0.01327  -0.00100  -0.01417  -2.18047
   D68        1.01134  -0.00006  -0.01188  -0.00015  -0.01212   0.99922
   D69        2.66124   0.00008  -0.01069  -0.00115  -0.01186   2.64938
   D70       -0.61899  -0.00005  -0.01483  -0.00163  -0.01646  -0.63544
   D71        1.12327   0.00004  -0.02630   0.00054  -0.02565   1.09761
   D72       -1.98228   0.00000  -0.02491   0.00138  -0.02361  -2.00588
   D73       -0.33237   0.00014  -0.02372   0.00039  -0.02335  -0.35573
   D74        2.67058   0.00001  -0.02786  -0.00009  -0.02794   2.64264
   D75       -1.06091   0.00002   0.00017   0.00477   0.00496  -1.05595
   D76        3.09211   0.00002   0.00018   0.00462   0.00480   3.09691
   D77        1.06990   0.00002   0.00009   0.00469   0.00480   1.07469
   D78        1.04899   0.00000   0.00025   0.00424   0.00448   1.05348
   D79       -1.08117   0.00000   0.00025   0.00408   0.00432  -1.07685
   D80       -3.10339   0.00000   0.00016   0.00416   0.00432  -3.09907
   D81        3.13428   0.00001  -0.00012   0.00428   0.00416   3.13844
   D82        1.00411   0.00001  -0.00012   0.00413   0.00400   1.00811
   D83       -1.01810   0.00000  -0.00020   0.00420   0.00400  -1.01411
   D84       -0.08600  -0.00001  -0.01661  -0.00247  -0.01909  -0.10509
   D85        3.06321  -0.00001  -0.01547  -0.00301  -0.01850   3.04471
   D86        2.04046   0.00001  -0.01666  -0.00266  -0.01932   2.02114
   D87       -1.09351   0.00000  -0.01552  -0.00320  -0.01873  -1.11224
   D88       -2.21370   0.00002  -0.01668  -0.00227  -0.01895  -2.23264
   D89        0.93552   0.00001  -0.01554  -0.00281  -0.01835   0.91716
   D90       -3.13574  -0.00007   0.00081  -0.00104  -0.00024  -3.13598
   D91       -0.01097   0.00002   0.00023   0.00132   0.00155  -0.00942
   D92       -0.00078  -0.00006  -0.00018  -0.00057  -0.00076  -0.00153
   D93        3.12399   0.00003  -0.00077   0.00180   0.00103   3.12502
   D94        3.13398   0.00007  -0.00090   0.00182   0.00092   3.13490
   D95        0.00672   0.00001  -0.00068  -0.00110  -0.00178   0.00495
   D96       -0.00182   0.00006  -0.00004   0.00140   0.00137  -0.00044
   D97       -3.12907   0.00000   0.00019  -0.00151  -0.00133  -3.13039
   D98        0.00314   0.00004   0.00034  -0.00049  -0.00014   0.00300
   D99        3.09144   0.00010   0.00077   0.00159   0.00238   3.09382
   D100      -3.12316  -0.00004   0.00087  -0.00264  -0.00177  -3.12493
   D101      -0.03486   0.00001   0.00130  -0.00056   0.00075  -0.03411
   D102       0.00388  -0.00004   0.00025  -0.00178  -0.00153   0.00235
   D103      -3.12269  -0.00004  -0.00058  -0.00056  -0.00115  -3.12384
   D104       3.13109   0.00002   0.00003   0.00115   0.00118   3.13227
   D105       0.00452   0.00002  -0.00081   0.00237   0.00156   0.00608
   D106      -0.00427   0.00000  -0.00036   0.00138   0.00102  -0.00325
   D107      -3.09259  -0.00005  -0.00074  -0.00071  -0.00145  -3.09405
   D108       3.12236   0.00000   0.00047   0.00016   0.00063   3.12299
   D109       0.03404  -0.00005   0.00009  -0.00193  -0.00185   0.03220
   D110       0.35108  -0.00024  -0.00117  -0.00200  -0.00318   0.34790
   D111      -2.98452  -0.00007  -0.01523  -0.00923  -0.02449  -3.00901
   D112       1.87318   0.00000  -0.00668  -0.00209  -0.00873   1.86445
   D113      -2.93579  -0.00010  -0.00162   0.00233   0.00067  -2.93513
   D114      -1.34074   0.00005  -0.00010   0.00264   0.00256  -1.33819
   D115      -2.85361  -0.00017  -0.00070   0.00047  -0.00024  -2.85385
   D116       0.09397  -0.00001  -0.01476  -0.00677  -0.02155   0.07242
   D117      -1.33151   0.00006  -0.00621   0.00038  -0.00579  -1.33730
   D118       0.14270  -0.00003  -0.00115   0.00479   0.00361   0.14630
   D119       1.73775   0.00011   0.00037   0.00511   0.00550   1.74324
   D120       0.37091  -0.00013   0.02359   0.00197   0.02433   0.39525
   D121      -1.86217   0.00004   0.02223  -0.00340   0.01776  -1.84441
   D122       0.18486   0.00021   0.02622   0.02240   0.04862   0.23348
   D123      -2.76532   0.00004   0.04013   0.02958   0.06972  -2.69560
   D124      -1.35743  -0.00004   0.03199   0.02280   0.05468  -1.30275
   D125      -2.81471   0.00007   0.02632   0.01789   0.04428  -2.77043
   D126       1.88351  -0.00007   0.02508   0.01771   0.04277   1.92627
   D127      -1.94307   0.00017   0.01812   0.01110   0.02926  -1.91381
   D128       1.38993   0.00000   0.03203   0.01828   0.05036   1.44029
   D129       2.79782  -0.00009   0.02389   0.01150   0.03532   2.83314
   D130       1.34054   0.00003   0.01822   0.00659   0.02492   1.36546
   D131      -0.24443  -0.00012   0.01699   0.00641   0.02341  -0.22102
   D132       0.86157   0.00015   0.00381   0.00547   0.00916   0.87073
   D133      -2.29412   0.00013   0.00412   0.00633   0.01030  -2.28382
   D134       0.10731   0.00001   0.00086   0.00372   0.00446   0.11177
   D135      -3.10505  -0.00001  -0.00286   0.00313   0.00017  -3.10488
   D136      -3.02085   0.00003   0.00055   0.00290   0.00335  -3.01749
   D137       0.04998   0.00001  -0.00316   0.00231  -0.00093   0.04904
   D138      -1.13841   0.00001   0.00094   0.00128   0.00223  -1.13618
   D139       0.90391   0.00001   0.00082   0.00120   0.00203   0.90594
   D140       3.03287   0.00002   0.00067   0.00155   0.00223   3.03510
   D141       1.98975  -0.00002   0.00123   0.00209   0.00332   1.99307
   D142      -2.25111  -0.00002   0.00111   0.00201   0.00311  -2.24800
   D143      -0.12215   0.00000   0.00096   0.00237   0.00331  -0.11884
   D144       3.10718   0.00009  -0.00518  -0.01353  -0.01874   3.08844
   D145       1.36788   0.00004  -0.00413  -0.01221  -0.01635   1.35153
   D146      -1.58712  -0.00003  -0.01061  -0.01495  -0.02551  -1.61263
   D147      -0.19075  -0.00010  -0.00816  -0.01132  -0.01951  -0.21026
   D148      -1.59794  -0.00005   0.00058  -0.00181  -0.00126  -1.59920
   D149       0.42775  -0.00006   0.00113  -0.00178  -0.00068   0.42707
   D150       2.50272  -0.00005   0.00066  -0.00261  -0.00198   2.50074
   D151       1.61428  -0.00002   0.00428  -0.00122   0.00301   1.61729
   D152      -2.64321  -0.00004   0.00483  -0.00119   0.00358  -2.63963
   D153      -0.56824  -0.00003   0.00436  -0.00202   0.00229  -0.56595
   D154       0.72336  -0.00006   0.00134  -0.00548  -0.00425   0.71911
   D155      -2.47452  -0.00008   0.00165  -0.00438  -0.00283  -2.47735
   D156      -1.35093   0.00002   0.00126  -0.00507  -0.00387  -1.35480
   D157       1.73438   0.00000   0.00157  -0.00398  -0.00245   1.73193
   D158       2.88787  -0.00002   0.00143  -0.00440  -0.00304   2.88483
   D159      -0.31001  -0.00004   0.00174  -0.00331  -0.00162  -0.31162
   D160       0.94529   0.00024   0.00379   0.00458   0.00825   0.95354
   D161      -2.13578   0.00027   0.00345   0.00343   0.00673  -2.12905
   D162       0.01636   0.00002   0.00053   0.00328   0.00381   0.02017
   D163      -2.94970   0.00002   0.00098   0.00100   0.00198  -2.94772
   D164       3.10058  -0.00001   0.00087   0.00442   0.00529   3.10587
   D165       0.13451  -0.00001   0.00132   0.00213   0.00346   0.13797
   D166      -2.59581   0.00008   0.00642   0.00588   0.01222  -2.58359
   D167       0.53656   0.00009   0.00410   0.00382   0.00812   0.54467
   D168      -1.13193  -0.00007   0.00421   0.00599   0.01023  -1.12169
   D169       2.16073   0.00008   0.00749   0.00561   0.01316   2.17389
   D170      -3.01306  -0.00003  -0.01076  -0.01435  -0.02511  -3.03817
   D171      -0.94127  -0.00003  -0.01096  -0.01397  -0.02493  -0.96619
   D172       1.17929  -0.00002  -0.01070  -0.01306  -0.02376   1.15554
   D173       0.30285  -0.00002  -0.01029  -0.01661  -0.02691   0.27594
   D174       2.37464  -0.00003  -0.01049  -0.01623  -0.02672   2.34792
   D175      -1.78799  -0.00001  -0.01023  -0.01532  -0.02555  -1.81354
   D176       1.07077  -0.00001  -0.00180  -0.00468  -0.00648   1.06429
   D177       3.11842  -0.00002  -0.00117  -0.00517  -0.00634   3.11207
   D178      -1.05038  -0.00003  -0.00245  -0.00631  -0.00875  -1.05913
   D179      -0.93414  -0.00001  -0.00249  -0.00492  -0.00741  -0.94155
   D180       1.11351  -0.00002  -0.00186  -0.00541  -0.00728   1.10623
   D181      -3.05529  -0.00003  -0.00314  -0.00655  -0.00969  -3.06498
   D182      -3.04574  -0.00002  -0.00274  -0.00504  -0.00778  -3.05352
   D183      -0.99809  -0.00003  -0.00212  -0.00553  -0.00765  -1.00574
   D184       1.11630  -0.00004  -0.00339  -0.00667  -0.01006   1.10624
   D185      -3.08148   0.00003  -0.00132  -0.00196  -0.00328  -3.08476
   D186      -0.99296   0.00001  -0.00106  -0.00195  -0.00301  -0.99598
   D187       1.10706   0.00000  -0.00127  -0.00203  -0.00330   1.10376
   D188      -1.06909   0.00001  -0.00088  -0.00192  -0.00279  -1.07188
   D189       1.01943   0.00000  -0.00061  -0.00191  -0.00252   1.01690
   D190       3.11945  -0.00001  -0.00083  -0.00198  -0.00281   3.11664
   D191       1.02711   0.00002  -0.00064  -0.00161  -0.00224   1.02487
   D192       3.11563   0.00000  -0.00037  -0.00160  -0.00197   3.11366
   D193      -1.06753  -0.00001  -0.00059  -0.00167  -0.00226  -1.06979
   D194      -2.45847   0.00009   0.01699   0.00593   0.02291  -2.43556
   D195       0.70995   0.00002   0.01599   0.00675   0.02274   0.73269
   D196       1.67755  -0.00004   0.01723   0.00406   0.02129   1.69884
   D197      -1.43721  -0.00011   0.01623   0.00489   0.02112  -1.41610
   D198      -0.30932   0.00003   0.01597   0.00445   0.02042  -0.28889
   D199       2.85910  -0.00004   0.01498   0.00528   0.02026   2.87936
   D200       3.12695   0.00000  -0.00441  -0.00320  -0.00761   3.11935
   D201      -0.04205   0.00007  -0.00339  -0.00405  -0.00744  -0.04949
   D202      -3.07046  -0.00006   0.00061   0.00830   0.00889  -3.06157
   D203      -1.33967   0.00001  -0.00130   0.00709   0.00579  -1.33387
   D204       1.61413   0.00009   0.00513   0.00979   0.01495   1.62908
   D205       0.20739   0.00012   0.00306   0.00668   0.00973   0.21712
   D206      -0.01284  -0.00003   0.00013  -0.00238  -0.00225  -0.01509
   D207       3.01200   0.00004   0.00248  -0.00041   0.00207   3.01407
   D208      -3.12747  -0.00009  -0.00091  -0.00158  -0.00249  -3.12996
   D209      -0.10262  -0.00002   0.00144   0.00039   0.00183  -0.10079
         Item               Value     Threshold  Converged?
 Maximum Force            0.000814     0.000450     NO 
 RMS     Force            0.000113     0.000300     YES
 Maximum Displacement     0.256453     0.001800     NO 
 RMS     Displacement     0.057952     0.001200     NO 
 Predicted change in Energy=-5.366038D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.932594    0.863159    1.099874
      2          6           0       -6.202591   -0.141866   -0.039434
      3          6           0       -5.148287   -1.261953   -0.128904
      4          6           0       -3.782803   -0.800260   -0.626881
      5          8           0       -3.580358    0.291927   -1.214963
      6          8           0       -2.797982   -1.704540   -0.401184
      7          6           0       -3.112520    3.934539   -2.412521
      8          6           0       -1.781760    4.041103   -3.189689
      9          6           0       -0.741792    3.082455   -2.674801
     10          6           0       -0.818906    2.052155   -1.751916
     11          7           0        0.589885    3.065020   -3.131366
     12          6           0        1.264216    2.048624   -2.497044
     13          7           0        0.433424    1.425729   -1.652427
     14          6           0        3.955315    4.240274    1.870947
     15          6           0        4.339393    2.863452    2.451854
     16          6           0        3.578730    1.726152    1.822967
     17          6           0        2.536051    1.686479    0.910155
     18          7           0        3.848566    0.378354    2.117499
     19          6           0        2.988589   -0.415443    1.398075
     20          7           0        2.185566    0.355896    0.657182
     21          1           0       -4.971428    1.370277    0.949124
     22          1           0       -5.913825    0.358124    2.077052
     23          1           0       -6.715234    1.631433    1.138245
     24          1           0       -7.189891   -0.603036    0.105681
     25          1           0       -6.232869    0.394394   -0.996152
     26          1           0       -5.010078   -1.759920    0.840176
     27          1           0       -5.484835   -2.044572   -0.826207
     28          1           0       -3.513872    2.915069   -2.445171
     29          1           0       -3.857832    4.610854   -2.846440
     30          1           0       -2.975803    4.209702   -1.359552
     31          1           0       -1.969622    3.839268   -4.255531
     32          1           0       -1.402334    5.072667   -3.129815
     33          1           0       -1.674296    1.692464   -1.201973
     34          1           0        0.979611    3.687843   -3.827492
     35          1           0        2.291510    1.777527   -2.676998
     36          1           0        4.162197    4.288917    0.794873
     37          1           0        2.891183    4.454729    2.027796
     38          1           0        4.532041    5.031712    2.362004
     39          1           0        4.161097    2.868661    3.537876
     40          1           0        5.419472    2.702374    2.315306
     41          1           0        2.016297    2.501636    0.437707
     42          1           0        4.554830    0.048809    2.763392
     43          1           0        2.953788   -1.491478    1.434667
     44          8           0       -0.656350   -1.185513   -1.525770
     45          1           0       -0.883880   -0.697413   -2.342901
     46          1           0       -1.846916   -1.446251   -0.865496
     47          6           0        3.304652   -1.897065   -1.979912
     48          8           0        2.532052   -0.898209   -2.045904
     49          7           0        2.820658   -3.170840   -1.809892
     50          6           0        1.390211   -3.471140   -1.831858
     51          6           0        0.706580   -3.432703   -0.459470
     52          8           0        0.982327   -2.520838    0.395768
     53          7           0       -0.238640   -4.375278   -0.251349
     54          1           0        0.873352   -2.694311   -2.409269
     55          1           0        1.235698   -4.440526   -2.319597
     56          1           0        3.477375   -3.937725   -1.730144
     57          1           0       -0.417139   -5.042970   -0.993335
     58          6           0       -1.170643   -4.370021    0.892569
     59          1           0       -1.751839   -5.296036    0.872809
     60          1           0       -0.611297   -4.329588    1.832953
     61          1           0       -1.850177   -3.513236    0.821863
     62          6           0        4.810924   -1.750480   -2.101109
     63          1           0        5.054942   -1.395807   -3.109331
     64          1           0        5.157057   -0.989134   -1.394447
     65          1           0        5.353635   -2.684031   -1.919200
     66          6           0       -1.746331    0.506287    4.627350
     67          1           0       -1.717866   -0.523486    5.017154
     68          1           0       -2.590847    0.989939    5.136047
     69          6           0       -2.046923    0.509732    3.108479
     70          1           0       -3.029360    0.051034    2.920331
     71          1           0       -2.102860    1.537743    2.736624
     72          8           0       -0.688666    0.275516    1.106742
     73          6           0       -1.036524   -0.214525    2.225308
     74          7           0       -0.540594   -1.410805    2.646930
     75          1           0       -0.822254   -1.809206    3.531664
     76          1           0        0.047603   -1.946844    2.003337
     77          6           0       -0.441136    1.243120    4.995327
     78          1           0       -0.480029    2.288847    4.662951
     79          1           0       -0.282713    1.240444    6.080733
     80          1           0        0.432537    0.772454    4.524698
     81         29           0        0.697018   -0.271969   -0.520199
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0979826      0.0756186      0.0709566
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5102.3969631627 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33588 LenP2D=  121678.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.45D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999870    0.015156    0.000861   -0.005421 Ang=   1.85 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48887345     A.U. after   20 cycles
            NFock= 20  Conv=0.30D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33588 LenP2D=  121678.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000055296    0.000025983    0.000006483
      3        6           0.000010330   -0.000039321   -0.000167345
      4        6           0.000293957   -0.000206810    0.000452491
      5        8           0.000104804    0.000077691   -0.000121038
      6        8           0.000083311    0.000204943   -0.000210171
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000064503    0.000066212    0.000002974
      9        6          -0.000043841    0.000098208   -0.000048978
     10        6           0.000107764   -0.000085430    0.000184913
     11        7           0.000102913   -0.000003108   -0.000067544
     12        6           0.000038698   -0.000039387   -0.000248534
     13        7          -0.000134600   -0.000188745    0.000481446
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000009193    0.000057186    0.000015214
     16        6           0.000025885   -0.000000225   -0.000042272
     17        6          -0.000058126   -0.000020665   -0.000044432
     18        7          -0.000038455   -0.000150946    0.000003267
     19        6           0.000028349    0.000131363    0.000058333
     20        7           0.000004839    0.000053492   -0.000098397
     21        1          -0.000026765   -0.000002283   -0.000007150
     22        1          -0.000011218   -0.000021313   -0.000015631
     23        1          -0.000011566   -0.000009898    0.000022598
     24        1          -0.000019686   -0.000036264   -0.000007073
     25        1           0.000018596   -0.000020873    0.000004398
     26        1          -0.000069283   -0.000004820    0.000018565
     27        1          -0.000040064    0.000077368    0.000022033
     28        1          -0.000032414    0.000025255    0.000068940
     29        1          -0.000030593   -0.000026433   -0.000006937
     30        1           0.000015240    0.000025745    0.000009596
     31        1          -0.000045026   -0.000015945   -0.000015388
     32        1          -0.000009250   -0.000023655    0.000057482
     33        1           0.000012165   -0.000011546    0.000039172
     34        1          -0.000034808    0.000018855   -0.000000487
     35        1          -0.000039243   -0.000036205    0.000034388
     36        1          -0.000007368   -0.000006947   -0.000010241
     37        1           0.000013179   -0.000007612   -0.000006193
     38        1           0.000007197    0.000008628   -0.000029247
     39        1          -0.000008060    0.000032051   -0.000015183
     40        1          -0.000013413    0.000007024   -0.000012596
     41        1           0.000019263   -0.000011417    0.000020119
     42        1           0.000021297    0.000026322   -0.000021712
     43        1           0.000012872   -0.000025652    0.000016716
     44        8           0.000218939    0.000285030   -0.000184055
     45        1          -0.000519776   -0.000153974   -0.000144880
     46        1          -0.000147948    0.000104288    0.000182964
     47        6           0.000036385   -0.000201463    0.000220931
     48        8          -0.000116214    0.000111469   -0.000149873
     49        7           0.000048785    0.000135992   -0.000092600
     50        6          -0.000005838   -0.000075410    0.000007580
     51        6           0.000324390    0.000407143    0.000093459
     52        8          -0.000309936    0.000015320   -0.000259756
     53        7          -0.000182803   -0.000319920   -0.000066323
     54        1          -0.000021581   -0.000072540   -0.000082452
     55        1          -0.000010218   -0.000007487    0.000019235
     56        1          -0.000012065   -0.000005072   -0.000007120
     57        1          -0.000063399    0.000018967    0.000002818
     58        6           0.000096018   -0.000032311    0.000084654
     59        1          -0.000008109   -0.000021896   -0.000001725
     60        1          -0.000007522    0.000028232    0.000022744
     61        1          -0.000008841    0.000026955    0.000051266
     62        6          -0.000015746    0.000017642    0.000070142
     63        1           0.000007249   -0.000004145   -0.000008910
     64        1           0.000013500   -0.000002039   -0.000002972
     65        1           0.000017982    0.000008018   -0.000006537
     66        6          -0.000021838    0.000042691   -0.000052486
     67        1           0.000003286    0.000048840   -0.000012164
     68        1           0.000018882   -0.000024212   -0.000057658
     69        6          -0.000069233   -0.000011821    0.000136494
     70        1          -0.000076516   -0.000004496   -0.000075043
     71        1          -0.000006673   -0.000119775    0.000022971
     72        8           0.000175177   -0.000692109    0.000087213
     73        6           0.000085877    0.000503185   -0.000082846
     74        7           0.000082159   -0.000025271    0.000093726
     75        1           0.000038622   -0.000024767    0.000094345
     76        1          -0.000121835    0.000084194   -0.000095821
     77        6          -0.000043959   -0.000096283   -0.000072772
     78        1           0.000002981    0.000043094    0.000034373
     79        1          -0.000005530    0.000003096    0.000020787
     80        1           0.000008660   -0.000028633   -0.000001057
     81       29           0.000267193    0.000155291   -0.000038515
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000692109 RMS     0.000118686

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000339127 RMS     0.000069045
 Search for a local minimum.
 Step number  30 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   26   27   28   29   30
 DE= -6.68D-05 DEPred=-5.37D-05 R= 1.24D+00
 TightC=F SS=  1.41D+00  RLast= 3.06D-01 DXNew= 1.2882D+00 9.1935D-01
 Trust test= 1.24D+00 RLast= 3.06D-01 DXMaxT set to 9.19D-01
 ITU=  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00054   0.00227   0.00230   0.00231   0.00232
     Eigenvalues ---    0.00237   0.00244   0.00321   0.00336   0.00468
     Eigenvalues ---    0.00535   0.00553   0.00571   0.00728   0.00735
     Eigenvalues ---    0.00867   0.00994   0.01109   0.01173   0.01218
     Eigenvalues ---    0.01321   0.01381   0.01432   0.01454   0.01544
     Eigenvalues ---    0.01609   0.01772   0.01813   0.01828   0.01839
     Eigenvalues ---    0.01922   0.01977   0.01996   0.02039   0.02139
     Eigenvalues ---    0.02229   0.02267   0.02283   0.02325   0.02372
     Eigenvalues ---    0.02507   0.02528   0.02775   0.02828   0.03143
     Eigenvalues ---    0.03319   0.03352   0.03469   0.03679   0.03796
     Eigenvalues ---    0.03904   0.03977   0.04143   0.04348   0.04584
     Eigenvalues ---    0.04704   0.04724   0.04820   0.04991   0.05187
     Eigenvalues ---    0.05225   0.05332   0.05383   0.05390   0.05402
     Eigenvalues ---    0.05430   0.05448   0.05476   0.05479   0.05518
     Eigenvalues ---    0.05531   0.05575   0.06260   0.06556   0.06903
     Eigenvalues ---    0.07277   0.07489   0.07539   0.07697   0.07794
     Eigenvalues ---    0.08364   0.08374   0.08452   0.09135   0.09327
     Eigenvalues ---    0.09443   0.09702   0.09759   0.09930   0.10139
     Eigenvalues ---    0.10207   0.10571   0.10726   0.11383   0.12184
     Eigenvalues ---    0.12279   0.12316   0.12829   0.12921   0.12942
     Eigenvalues ---    0.13211   0.13573   0.14023   0.14936   0.15321
     Eigenvalues ---    0.15785   0.15886   0.15925   0.15971   0.15976
     Eigenvalues ---    0.15985   0.15992   0.15996   0.15998   0.15998
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16005   0.16005   0.16010   0.16011
     Eigenvalues ---    0.16012   0.16019   0.16038   0.16049   0.16087
     Eigenvalues ---    0.16113   0.16226   0.16279   0.16711   0.18755
     Eigenvalues ---    0.20330   0.21703   0.21748   0.21942   0.21958
     Eigenvalues ---    0.22116   0.22232   0.22371   0.22743   0.22891
     Eigenvalues ---    0.23052   0.23198   0.23616   0.23894   0.24359
     Eigenvalues ---    0.24596   0.24843   0.24941   0.25037   0.25661
     Eigenvalues ---    0.25885   0.26376   0.27823   0.28109   0.28154
     Eigenvalues ---    0.28174   0.28225   0.28317   0.28427   0.29856
     Eigenvalues ---    0.30090   0.30620   0.30831   0.31713   0.31812
     Eigenvalues ---    0.33526   0.33590   0.33611   0.33625   0.33633
     Eigenvalues ---    0.33637   0.33645   0.33696   0.33755   0.33821
     Eigenvalues ---    0.33900   0.33907   0.33929   0.33952   0.33966
     Eigenvalues ---    0.33986   0.34011   0.34025   0.34036   0.34048
     Eigenvalues ---    0.34068   0.34106   0.34116   0.34154   0.34171
     Eigenvalues ---    0.34179   0.34196   0.34233   0.34276   0.34278
     Eigenvalues ---    0.34339   0.34415   0.35148   0.35285   0.36275
     Eigenvalues ---    0.36319   0.36382   0.36531   0.39553   0.39638
     Eigenvalues ---    0.42509   0.42616   0.43297   0.45295   0.45428
     Eigenvalues ---    0.45444   0.45606   0.45619   0.45802   0.45928
     Eigenvalues ---    0.49237   0.49396   0.49534   0.49814   0.52311
     Eigenvalues ---    0.52998   0.55119   0.55193   0.55514   0.57399
     Eigenvalues ---    0.72353   0.74424   0.75612   0.801001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda=-6.39561019D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.05312    0.27551   -0.18364   -0.02283   -0.12216
 Iteration  1 RMS(Cart)=  0.02247302 RMS(Int)=  0.00006506
 Iteration  2 RMS(Cart)=  0.00014013 RMS(Int)=  0.00003842
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00003842
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00001   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296  -0.00001   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00001   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00003   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00002   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00013   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537  -0.00002   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00005   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564  -0.00007   0.00000   0.00000   0.00000   4.71564
    R1        2.91594   0.00002  -0.00008  -0.00003  -0.00011   2.91582
    R2        2.07331   0.00003  -0.00008   0.00001  -0.00007   2.07324
    R3        2.07895  -0.00003   0.00004  -0.00004   0.00000   2.07895
    R4        2.07375   0.00000  -0.00001   0.00002   0.00001   2.07376
    R5        2.91175   0.00003   0.00003   0.00006   0.00009   2.91184
    R6        2.07741  -0.00003   0.00006  -0.00002   0.00004   2.07744
    R7        2.07337   0.00001   0.00001   0.00001   0.00002   2.07338
    R8        2.88187  -0.00014   0.00011   0.00002   0.00014   2.88201
    R9        2.07542   0.00002   0.00000   0.00009   0.00009   2.07551
   R10        2.08041   0.00001   0.00001   0.00001   0.00002   2.08043
   R11        2.37512  -0.00001  -0.00041   0.00009  -0.00027   2.37485
   R12        2.56233   0.00023   0.00011   0.00007   0.00023   2.56256
   R13        5.83128   0.00014   0.02315   0.04367   0.06676   5.89803
   R14        2.05869   0.00019  -0.00305   0.00138  -0.00165   2.05705
   R15        2.91916  -0.00010   0.00021  -0.00041  -0.00020   2.91896
   R16        2.07136  -0.00001  -0.00005  -0.00005  -0.00010   2.07126
   R17        2.07111   0.00000  -0.00001   0.00004   0.00003   2.07114
   R18        2.07281   0.00001  -0.00001   0.00000  -0.00001   2.07279
   R19        2.84443  -0.00007   0.00007  -0.00026  -0.00019   2.84424
   R20        2.08046   0.00001  -0.00001   0.00004   0.00003   2.08049
   R21        2.08014   0.00004  -0.00004   0.00012   0.00009   2.08022
   R22        2.61792   0.00000   0.00005   0.00008   0.00014   2.61806
   R23        2.66050  -0.00005   0.00002  -0.00021  -0.00020   2.66030
   R24        2.65279   0.00010  -0.00034   0.00017  -0.00017   2.65262
   R25        2.03837   0.00002  -0.00008  -0.00009  -0.00016   2.03821
   R26        2.59805  -0.00008   0.00005  -0.00026  -0.00021   2.59784
   R27        1.91263   0.00000   0.00000   0.00002   0.00002   1.91265
   R28        2.52940   0.00011  -0.00003   0.00026   0.00023   2.52964
   R29        2.03636   0.00002  -0.00004   0.00002  -0.00002   2.03633
   R30        3.88825   0.00009  -0.00370  -0.00216  -0.00586   3.88239
   R31        2.91570   0.00005  -0.00006   0.00020   0.00015   2.91585
   R32        2.07277   0.00001  -0.00002  -0.00002  -0.00004   2.07272
   R33        2.07265   0.00001  -0.00003  -0.00001  -0.00004   2.07261
   R34        2.07020  -0.00003   0.00004  -0.00004   0.00000   2.07019
   R35        2.84563  -0.00002   0.00000  -0.00008  -0.00007   2.84556
   R36        2.07978  -0.00001   0.00000   0.00000   0.00000   2.07978
   R37        2.07970   0.00002  -0.00002   0.00001  -0.00001   2.07969
   R38        2.61983  -0.00002   0.00010  -0.00008   0.00003   2.61986
   R39        2.65647  -0.00006   0.00003  -0.00018  -0.00015   2.65632
   R40        2.64378   0.00004   0.00000   0.00007   0.00008   2.64386
   R41        2.03339   0.00001   0.00001   0.00002   0.00003   2.03342
   R42        2.59605   0.00000   0.00003   0.00008   0.00010   2.59615
   R43        1.91282  -0.00001   0.00001  -0.00001   0.00000   1.91282
   R44        2.52739   0.00002  -0.00003   0.00005   0.00002   2.52740
   R45        2.03565  -0.00003  -0.00001  -0.00011  -0.00011   2.03554
   R46        3.77766  -0.00008   0.00077   0.00030   0.00107   3.77873
   R47        1.84934   0.00010  -0.00014  -0.00011  -0.00021   1.84913
   R48        2.61943   0.00016   0.00578  -0.00180   0.00401   2.62345
   R49        3.62381   0.00012  -0.00032   0.00028  -0.00003   3.62379
   R50        2.38957  -0.00014   0.00000  -0.00016  -0.00014   2.38943
   R51        2.59496   0.00009   0.00010   0.00045   0.00058   2.59554
   R52        2.86904  -0.00003   0.00005  -0.00009  -0.00003   2.86901
   R53        4.66242   0.00004   0.00678   0.00728   0.01405   4.67646
   R54        2.76239  -0.00004  -0.00009  -0.00011  -0.00019   2.76220
   R55        1.91390   0.00000   0.00001   0.00000   0.00002   1.91392
   R56        2.89830   0.00006  -0.00026   0.00011  -0.00013   2.89817
   R57        2.07355   0.00008  -0.00001  -0.00007  -0.00008   2.07347
   R58        2.07136  -0.00002   0.00006  -0.00002   0.00004   2.07140
   R59        2.41927  -0.00008   0.00022   0.00023   0.00044   2.41971
   R60        2.55302  -0.00033   0.00006  -0.00068  -0.00062   2.55240
   R61        4.62030   0.00000  -0.00786  -0.01883  -0.02672   4.59358
   R62        1.91620  -0.00001  -0.00001  -0.00001  -0.00002   1.91618
   R63        2.78836   0.00016  -0.00011   0.00048   0.00037   2.78873
   R64        2.06637  -0.00002   0.00000  -0.00007  -0.00006   2.06630
   R65        2.06908   0.00003   0.00008   0.00014   0.00023   2.06930
   R66        2.07082  -0.00002   0.00001  -0.00014  -0.00013   2.07069
   R67        2.07169   0.00001   0.00001   0.00000   0.00000   2.07169
   R68        2.06908  -0.00001   0.00000   0.00002   0.00001   2.06909
   R69        2.06935   0.00000   0.00001   0.00002   0.00003   2.06938
   R70        2.08144   0.00005   0.00000   0.00003   0.00003   2.08147
   R71        2.07517  -0.00001   0.00000  -0.00008  -0.00008   2.07510
   R72        2.92593  -0.00013   0.00009   0.00000   0.00009   2.92601
   R73        2.91647   0.00005   0.00001   0.00013   0.00013   2.91660
   R74        2.07955  -0.00005   0.00011  -0.00008   0.00004   2.07959
   R75        2.06855   0.00012  -0.00007   0.00030   0.00024   2.06878
   R76        2.88172  -0.00011   0.00011   0.00002   0.00013   2.88185
   R77        2.39953   0.00016  -0.00011  -0.00001  -0.00012   2.39941
   R78        4.16889   0.00010   0.00439   0.00494   0.00932   4.17821
   R79        2.57364   0.00004   0.00011   0.00028   0.00039   2.57402
   R80        1.90929   0.00007  -0.00005   0.00007   0.00002   1.90931
   R81        1.93411   0.00017  -0.00007   0.00009   0.00001   1.93412
   R82        2.07486  -0.00004   0.00007  -0.00014  -0.00007   2.07479
   R83        2.07286   0.00002  -0.00004   0.00003   0.00000   2.07285
   R84        2.07554  -0.00002   0.00002  -0.00007  -0.00005   2.07549
    A1        1.93145  -0.00002   0.00014  -0.00008   0.00005   1.93151
    A2        1.93886   0.00001   0.00004   0.00000   0.00005   1.93891
    A3        1.93587   0.00004  -0.00030   0.00012  -0.00018   1.93569
    A4        1.89577   0.00000   0.00000  -0.00013  -0.00013   1.89564
    A5        1.88179  -0.00001   0.00009   0.00007   0.00016   1.88195
    A6        1.87811  -0.00002   0.00003   0.00002   0.00006   1.87818
    A7        1.97863  -0.00013   0.00074  -0.00028   0.00047   1.97909
    A8        1.91019   0.00006  -0.00028   0.00017  -0.00013   1.91006
    A9        1.90743   0.00000   0.00006  -0.00017  -0.00011   1.90732
   A10        1.89361   0.00005  -0.00045   0.00024  -0.00021   1.89340
   A11        1.90028   0.00005  -0.00007   0.00009   0.00002   1.90029
   A12        1.87063  -0.00003  -0.00004  -0.00002  -0.00006   1.87057
   A13        1.99495  -0.00014   0.00042   0.00000   0.00044   1.99539
   A14        1.94386   0.00007   0.00021  -0.00034  -0.00014   1.94373
   A15        1.92237   0.00009  -0.00062   0.00086   0.00023   1.92260
   A16        1.88885  -0.00003   0.00029  -0.00089  -0.00060   1.88824
   A17        1.85679   0.00006  -0.00021   0.00057   0.00035   1.85714
   A18        1.84942  -0.00004  -0.00013  -0.00020  -0.00032   1.84910
   A19        2.16529   0.00002  -0.00004   0.00005   0.00006   2.16534
   A20        1.97585   0.00005  -0.00048  -0.00047  -0.00094   1.97492
   A21        2.14174  -0.00006   0.00050   0.00032   0.00076   2.14250
   A22        1.60398   0.00018  -0.00311  -0.00426  -0.00753   1.59645
   A23        1.98779  -0.00002   0.00197   0.00263   0.00454   1.99233
   A24        1.94401   0.00002   0.00019   0.00031   0.00050   1.94451
   A25        1.92205  -0.00005   0.00001  -0.00034  -0.00033   1.92172
   A26        1.93722   0.00002  -0.00006  -0.00007  -0.00014   1.93709
   A27        1.88929   0.00004  -0.00009   0.00053   0.00044   1.88974
   A28        1.88342  -0.00005   0.00006  -0.00049  -0.00043   1.88298
   A29        1.88602   0.00001  -0.00010   0.00006  -0.00004   1.88598
   A30        1.95969   0.00003  -0.00018   0.00001  -0.00016   1.95953
   A31        1.90437   0.00001   0.00003   0.00022   0.00025   1.90462
   A32        1.91158  -0.00001  -0.00009  -0.00016  -0.00025   1.91133
   A33        1.90954  -0.00003   0.00017  -0.00011   0.00006   1.90960
   A34        1.91781   0.00000   0.00015   0.00001   0.00015   1.91796
   A35        1.85801   0.00001  -0.00008   0.00003  -0.00005   1.85797
   A36        2.29573   0.00003  -0.00057  -0.00015  -0.00071   2.29501
   A37        2.15373  -0.00013   0.00072  -0.00026   0.00046   2.15418
   A38        1.83328   0.00009  -0.00015   0.00041   0.00026   1.83354
   A39        1.90649  -0.00010   0.00010  -0.00047  -0.00038   1.90612
   A40        2.25465   0.00004   0.00004   0.00007   0.00011   2.25476
   A41        2.12059   0.00006  -0.00004   0.00030   0.00026   2.12085
   A42        1.90019   0.00001   0.00008  -0.00006   0.00002   1.90021
   A43        2.18909   0.00004  -0.00006   0.00032   0.00026   2.18935
   A44        2.19371  -0.00004  -0.00001  -0.00027  -0.00029   2.19342
   A45        1.90789  -0.00001  -0.00014  -0.00004  -0.00018   1.90771
   A46        2.18527  -0.00002   0.00018  -0.00019   0.00000   2.18526
   A47        2.18955   0.00003  -0.00006   0.00019   0.00013   2.18968
   A48        1.87689   0.00001   0.00011   0.00017   0.00028   1.87717
   A49        2.11938   0.00001   0.00045  -0.00038   0.00008   2.11946
   A50        2.28060  -0.00002  -0.00070  -0.00009  -0.00082   2.27979
   A51        1.94119   0.00000   0.00004  -0.00020  -0.00016   1.94103
   A52        1.94137   0.00001  -0.00006  -0.00008  -0.00014   1.94123
   A53        1.92288   0.00001  -0.00002   0.00016   0.00014   1.92303
   A54        1.89085   0.00000  -0.00003   0.00002  -0.00001   1.89084
   A55        1.88433  -0.00001   0.00007   0.00001   0.00008   1.88441
   A56        1.88117   0.00000  -0.00001   0.00011   0.00010   1.88127
   A57        1.97248   0.00003  -0.00009  -0.00020  -0.00028   1.97221
   A58        1.90389   0.00000  -0.00009   0.00000  -0.00009   1.90380
   A59        1.90519   0.00001  -0.00003   0.00024   0.00020   1.90539
   A60        1.91118  -0.00003   0.00019  -0.00007   0.00011   1.91129
   A61        1.91070  -0.00002   0.00004   0.00006   0.00010   1.91080
   A62        1.85680   0.00000  -0.00002  -0.00002  -0.00004   1.85676
   A63        2.31381   0.00008  -0.00026   0.00008  -0.00018   2.31363
   A64        2.14083  -0.00009   0.00027  -0.00006   0.00020   2.14103
   A65        1.82852   0.00001   0.00000  -0.00003  -0.00003   1.82849
   A66        1.91207  -0.00002   0.00002   0.00002   0.00004   1.91211
   A67        2.25325   0.00001   0.00010   0.00001   0.00011   2.25336
   A68        2.11776   0.00002  -0.00012  -0.00001  -0.00013   2.11763
   A69        1.90088   0.00004  -0.00007   0.00015   0.00008   1.90095
   A70        2.18925   0.00002  -0.00008   0.00007  -0.00001   2.18924
   A71        2.19300  -0.00006   0.00016  -0.00022  -0.00006   2.19294
   A72        1.90998  -0.00004   0.00011  -0.00016  -0.00004   1.90994
   A73        2.18906   0.00003  -0.00019  -0.00001  -0.00021   2.18886
   A74        2.18403   0.00002   0.00007   0.00017   0.00023   2.18426
   A75        1.87332   0.00001  -0.00006   0.00001  -0.00005   1.87327
   A76        2.20403  -0.00001  -0.00067  -0.00066  -0.00132   2.20271
   A77        2.20460   0.00000   0.00069   0.00067   0.00135   2.20595
   A78        1.86696   0.00017   0.00216   0.00731   0.00942   1.87638
   A79        1.94371  -0.00021   0.00023  -0.00268  -0.00237   1.94134
   A80        2.03308   0.00004  -0.00010   0.00023  -0.00007   2.03302
   A81        1.62870  -0.00007  -0.00634  -0.01375  -0.02009   1.60861
   A82        2.12215   0.00004  -0.00009   0.00001  -0.00008   2.12207
   A83        2.12438   0.00000   0.00018   0.00018   0.00036   2.12475
   A84        2.03658  -0.00004  -0.00010  -0.00018  -0.00028   2.03630
   A85        2.24293  -0.00008  -0.00300  -0.00548  -0.00848   2.23445
   A86        2.13365  -0.00005   0.00036   0.00005   0.00039   2.13404
   A87        2.07554   0.00001  -0.00013   0.00003  -0.00010   2.07544
   A88        2.07162   0.00004  -0.00022   0.00008  -0.00014   2.07148
   A89        2.00158  -0.00017   0.00046  -0.00062  -0.00017   2.00141
   A90        1.90012  -0.00001   0.00012  -0.00030  -0.00019   1.89993
   A91        1.90319   0.00005   0.00007   0.00018   0.00027   1.90346
   A92        1.81643   0.00013  -0.00030   0.00083   0.00055   1.81698
   A93        1.93638   0.00002  -0.00011  -0.00003  -0.00015   1.93623
   A94        1.90240  -0.00002  -0.00029  -0.00003  -0.00032   1.90208
   A95        2.11720  -0.00005   0.00052  -0.00084  -0.00035   2.11685
   A96        2.01775   0.00017   0.00014   0.00080   0.00096   2.01871
   A97        2.14686  -0.00012  -0.00068   0.00005  -0.00061   2.14625
   A98        1.96031   0.00000   0.00049   0.00205   0.00252   1.96284
   A99        2.05991  -0.00002   0.00033   0.00005   0.00037   2.06028
   A100       2.16381  -0.00004  -0.00039  -0.00005  -0.00045   2.16336
   A101       2.04703   0.00006   0.00024   0.00050   0.00074   2.04777
   A102       1.89515  -0.00002  -0.00004  -0.00030  -0.00034   1.89481
   A103       1.92122  -0.00001   0.00053   0.00040   0.00093   1.92215
   A104       1.92245   0.00007  -0.00015   0.00014  -0.00001   1.92243
   A105       1.89476  -0.00001   0.00021  -0.00015   0.00005   1.89481
   A106       1.90854  -0.00001  -0.00070  -0.00039  -0.00110   1.90744
   A107       1.92126  -0.00003   0.00015   0.00029   0.00044   1.92170
   A108       1.90232  -0.00001  -0.00003  -0.00026  -0.00029   1.90203
   A109       1.90631  -0.00001   0.00016   0.00014   0.00030   1.90661
   A110       1.97809  -0.00002   0.00003   0.00001   0.00003   1.97812
   A111       1.87364   0.00001  -0.00005   0.00001  -0.00004   1.87360
   A112       1.89470   0.00001  -0.00008   0.00001  -0.00007   1.89463
   A113       1.90594   0.00002  -0.00003   0.00008   0.00005   1.90599
   A114       1.84181   0.00000   0.00008   0.00015   0.00023   1.84204
   A115       1.93292   0.00001  -0.00014   0.00020   0.00006   1.93299
   A116       1.91785   0.00005   0.00008   0.00045   0.00053   1.91838
   A117       1.87983  -0.00001   0.00024  -0.00020   0.00004   1.87988
   A118       1.90674   0.00003  -0.00006   0.00012   0.00007   1.90680
   A119       1.97906  -0.00007  -0.00018  -0.00069  -0.00087   1.97819
   A120       1.91783   0.00012  -0.00002   0.00089   0.00087   1.91870
   A121       1.92331  -0.00002   0.00011  -0.00038  -0.00027   1.92304
   A122       2.02466  -0.00010  -0.00005  -0.00057  -0.00061   2.02405
   A123       1.86268  -0.00001  -0.00026   0.00001  -0.00025   1.86243
   A124       1.86977  -0.00007   0.00008  -0.00031  -0.00023   1.86954
   A125       1.85788   0.00009   0.00011   0.00038   0.00050   1.85837
   A126       2.38322  -0.00028  -0.00126  -0.00285  -0.00411   2.37911
   A127       2.10413  -0.00027   0.00072   0.00005   0.00076   2.10489
   A128       2.07050  -0.00007  -0.00040  -0.00043  -0.00083   2.06967
   A129       2.10825   0.00034  -0.00034   0.00045   0.00011   2.10836
   A130       2.11290  -0.00012   0.00032  -0.00028   0.00004   2.11295
   A131       2.06536   0.00009  -0.00007  -0.00009  -0.00017   2.06519
   A132       2.09941   0.00003  -0.00024   0.00057   0.00033   2.09974
   A133       1.93112   0.00001  -0.00015  -0.00005  -0.00019   1.93093
   A134       1.93575   0.00000   0.00007   0.00001   0.00008   1.93584
   A135       1.94546   0.00001   0.00002   0.00005   0.00007   1.94553
   A136       1.88282  -0.00002   0.00014  -0.00015  -0.00002   1.88280
   A137       1.88242  -0.00001  -0.00007   0.00011   0.00004   1.88246
   A138       1.88396   0.00000  -0.00001   0.00003   0.00002   1.88398
   A139       1.73183  -0.00008  -0.00010  -0.00100  -0.00110   1.73073
   A140       1.58490   0.00025  -0.00032   0.00068   0.00037   1.58527
   A141       1.53522   0.00009  -0.00127  -0.00014  -0.00140   1.53382
   A142       1.69167  -0.00021  -0.00090  -0.00368  -0.00457   1.68711
   A143       2.96239  -0.00017   0.00025   0.00016   0.00036   2.96275
   A144       1.46068  -0.00004   0.00124   0.00046   0.00174   1.46242
   A145       1.55215  -0.00002  -0.00137  -0.00118  -0.00257   1.54958
   A146       1.52620  -0.00006   0.00093  -0.00011   0.00079   1.52699
   A147       1.65060   0.00001  -0.00197  -0.00121  -0.00319   1.64741
   A148       1.41074  -0.00014   0.00166   0.00142   0.00311   1.41385
   A149       1.63249   0.00010   0.00021   0.00153   0.00172   1.63421
   A150       1.48209  -0.00008   0.00190   0.00155   0.00344   1.48553
   A151       1.59608   0.00019  -0.00028   0.00193   0.00167   1.59774
   A152       3.16053  -0.00010   0.00090   0.00514   0.00592   3.16645
   A153       3.28398  -0.00011  -0.00147  -0.00219  -0.00367   3.28031
   A154       3.22689  -0.00011  -0.00217  -0.00382  -0.00597   3.22092
   A155       3.21658   0.00005   0.00045  -0.00005   0.00044   3.21702
   A156       3.28303  -0.00002  -0.00099  -0.00174  -0.00271   3.28032
   A157       3.28482   0.00012  -0.00184   0.00032  -0.00155   3.28327
    D1        1.07134  -0.00002   0.00080   0.00045   0.00125   1.07259
    D2       -3.09534   0.00000   0.00052   0.00068   0.00120  -3.09414
    D3       -1.05172   0.00000   0.00034   0.00066   0.00099  -1.05073
    D4       -1.03601   0.00000   0.00067   0.00067   0.00135  -1.03466
    D5        1.08049   0.00002   0.00039   0.00091   0.00130   1.08179
    D6        3.12411   0.00001   0.00021   0.00088   0.00110   3.12521
    D7       -3.12405  -0.00002   0.00080   0.00056   0.00136  -3.12269
    D8       -1.00755   0.00000   0.00053   0.00079   0.00132  -1.00624
    D9        1.03607   0.00000   0.00034   0.00077   0.00111   1.03718
   D10       -1.23463   0.00009  -0.00309   0.00237  -0.00073  -1.23535
   D11        0.91281  -0.00001  -0.00223   0.00092  -0.00131   0.91150
   D12        2.95953   0.00004  -0.00265   0.00101  -0.00164   2.95789
   D13        2.92277   0.00007  -0.00290   0.00218  -0.00072   2.92204
   D14       -1.21298  -0.00003  -0.00203   0.00073  -0.00130  -1.21429
   D15        0.83374   0.00002  -0.00245   0.00082  -0.00164   0.83210
   D16        0.89243   0.00004  -0.00257   0.00202  -0.00055   0.89188
   D17        3.03987  -0.00005  -0.00170   0.00057  -0.00113   3.03874
   D18       -1.19660   0.00000  -0.00212   0.00066  -0.00146  -1.19806
   D19       -0.28383  -0.00003   0.00488   0.00046   0.00536  -0.27847
   D20        2.88367   0.00001   0.00586   0.00421   0.01005   2.89372
   D21       -2.46076   0.00000   0.00408   0.00159   0.00569  -2.45507
   D22        0.70674   0.00005   0.00506   0.00534   0.01039   0.71712
   D23        1.84161   0.00003   0.00420   0.00195   0.00617   1.84778
   D24       -1.27408   0.00008   0.00518   0.00570   0.01086  -1.26322
   D25       -2.82234  -0.00004   0.00349   0.00179   0.00519  -2.81715
   D26        0.29096  -0.00009   0.00241  -0.00232   0.00003   0.29099
   D27        3.00968   0.00007  -0.00180  -0.00032  -0.00231   3.00737
   D28       -0.10641   0.00012  -0.00082   0.00337   0.00233  -0.10408
   D29       -0.65946   0.00015  -0.00753  -0.00320  -0.01066  -0.67012
   D30       -0.52145   0.00006  -0.00853  -0.01238  -0.02124  -0.54269
   D31        1.67934  -0.00007  -0.00646  -0.00809  -0.01476   1.66457
   D32       -0.99739   0.00003  -0.00109   0.00385   0.00276  -0.99463
   D33        1.12267   0.00002  -0.00097   0.00387   0.00290   1.12557
   D34       -3.13302   0.00003  -0.00110   0.00394   0.00285  -3.13017
   D35       -3.09369   0.00000  -0.00110   0.00320   0.00210  -3.09159
   D36       -0.97363  -0.00001  -0.00098   0.00322   0.00225  -0.97138
   D37        1.05386   0.00000  -0.00111   0.00330   0.00219   1.05606
   D38        1.10167   0.00000  -0.00094   0.00339   0.00245   1.10413
   D39       -3.06145  -0.00001  -0.00082   0.00341   0.00259  -3.05885
   D40       -1.03395   0.00000  -0.00095   0.00349   0.00254  -1.03141
   D41        0.14042  -0.00003  -0.00234  -0.00504  -0.00738   0.13304
   D42       -3.03860  -0.00003  -0.00225  -0.00505  -0.00730  -3.04590
   D43       -1.97668  -0.00004  -0.00238  -0.00525  -0.00763  -1.98431
   D44        1.12748  -0.00004  -0.00229  -0.00526  -0.00755   1.11993
   D45        2.27251  -0.00003  -0.00247  -0.00523  -0.00769   2.26482
   D46       -0.90651  -0.00003  -0.00238  -0.00524  -0.00761  -0.91413
   D47        3.10846  -0.00005   0.00122  -0.00184  -0.00061   3.10785
   D48        0.02498   0.00000  -0.00050   0.00013  -0.00037   0.02461
   D49       -0.00077  -0.00004   0.00113  -0.00182  -0.00069  -0.00146
   D50       -3.08426   0.00001  -0.00060   0.00015  -0.00045  -3.08470
   D51       -3.10681   0.00002  -0.00093   0.00102   0.00009  -3.10673
   D52        0.01425   0.00001  -0.00061   0.00029  -0.00032   0.01393
   D53        0.00577   0.00002  -0.00088   0.00100   0.00013   0.00590
   D54        3.12683   0.00001  -0.00055   0.00027  -0.00028   3.12655
   D55       -0.00459   0.00005  -0.00098   0.00201   0.00102  -0.00357
   D56       -3.03774   0.00010   0.00031   0.00459   0.00490  -3.03284
   D57        3.08418   0.00001   0.00058   0.00021   0.00080   3.08498
   D58        0.05103   0.00006   0.00187   0.00280   0.00467   0.05570
   D59       -0.00891   0.00001   0.00030   0.00022   0.00051  -0.00840
   D60        3.10075   0.00000  -0.00011  -0.00107  -0.00118   3.09958
   D61       -3.12990   0.00002  -0.00003   0.00094   0.00091  -3.12899
   D62       -0.02024   0.00000  -0.00044  -0.00034  -0.00078  -0.02102
   D63        0.00825  -0.00004   0.00041  -0.00134  -0.00093   0.00731
   D64        3.02777  -0.00009  -0.00092  -0.00428  -0.00520   3.02257
   D65       -3.10132  -0.00002   0.00081  -0.00004   0.00077  -3.10056
   D66       -0.08179  -0.00007  -0.00052  -0.00298  -0.00350  -0.08530
   D67       -2.18047   0.00004  -0.00299   0.00170  -0.00127  -2.18173
   D68        0.99922   0.00006  -0.00206   0.00243   0.00036   0.99958
   D69        2.64938   0.00006  -0.00404   0.00120  -0.00286   2.64652
   D70       -0.63544  -0.00006  -0.00220   0.00088  -0.00131  -0.63676
   D71        1.09761   0.00010  -0.00146   0.00494   0.00351   1.10112
   D72       -2.00588   0.00012  -0.00053   0.00568   0.00514  -2.00075
   D73       -0.35573   0.00012  -0.00251   0.00444   0.00192  -0.35381
   D74        2.64264   0.00000  -0.00067   0.00413   0.00346   2.64610
   D75       -1.05595  -0.00001   0.00031   0.00120   0.00152  -1.05443
   D76        3.09691   0.00000   0.00020   0.00143   0.00163   3.09854
   D77        1.07469   0.00000   0.00029   0.00132   0.00161   1.07630
   D78        1.05348  -0.00001   0.00026   0.00103   0.00130   1.05477
   D79       -1.07685   0.00000   0.00015   0.00126   0.00140  -1.07545
   D80       -3.09907   0.00000   0.00024   0.00115   0.00139  -3.09768
   D81        3.13844   0.00000   0.00021   0.00122   0.00142   3.13986
   D82        1.00811   0.00001   0.00009   0.00145   0.00153   1.00964
   D83       -1.01411   0.00001   0.00018   0.00134   0.00152  -1.01259
   D84       -0.10509   0.00002  -0.00040   0.00064   0.00024  -0.10485
   D85        3.04471   0.00003  -0.00049   0.00175   0.00126   3.04597
   D86        2.02114   0.00003  -0.00044   0.00045   0.00002   2.02116
   D87       -1.11224   0.00004  -0.00053   0.00157   0.00104  -1.11120
   D88       -2.23264   0.00000  -0.00033   0.00042   0.00009  -2.23255
   D89        0.91716   0.00001  -0.00042   0.00154   0.00111   0.91827
   D90       -3.13598   0.00002  -0.00061   0.00020  -0.00041  -3.13639
   D91       -0.00942   0.00001   0.00000   0.00080   0.00080  -0.00862
   D92       -0.00153   0.00001  -0.00053  -0.00077  -0.00130  -0.00284
   D93        3.12502   0.00000   0.00008  -0.00017  -0.00009   3.12493
   D94        3.13490  -0.00003   0.00040  -0.00048  -0.00008   3.13482
   D95        0.00495   0.00000  -0.00023  -0.00071  -0.00094   0.00401
   D96       -0.00044  -0.00002   0.00033   0.00037   0.00070   0.00026
   D97       -3.13039   0.00000  -0.00030   0.00014  -0.00016  -3.13055
   D98        0.00300   0.00001   0.00054   0.00090   0.00145   0.00445
   D99        3.09382   0.00002  -0.00044   0.00140   0.00097   3.09479
   D100      -3.12493   0.00002  -0.00001   0.00036   0.00034  -3.12459
   D101      -0.03411   0.00003  -0.00099   0.00086  -0.00013  -0.03424
   D102       0.00235   0.00003  -0.00001   0.00018   0.00017   0.00252
   D103      -3.12384   0.00002   0.00095   0.00048   0.00142  -3.12242
   D104       3.13227   0.00001   0.00062   0.00041   0.00104   3.13331
   D105       0.00608  -0.00001   0.00158   0.00071   0.00229   0.00837
   D106      -0.00325  -0.00003  -0.00032  -0.00066  -0.00098  -0.00423
   D107      -3.09405  -0.00003   0.00070  -0.00110  -0.00040  -3.09445
   D108       3.12299  -0.00001  -0.00127  -0.00095  -0.00223   3.12077
   D109       0.03220  -0.00001  -0.00025  -0.00140  -0.00166   0.03054
   D110       0.34790  -0.00009   0.00488  -0.00216   0.00272   0.35062
   D111      -3.00901  -0.00003  -0.00053  -0.00654  -0.00708  -3.01609
   D112       1.86445   0.00001   0.00380  -0.00210   0.00171   1.86617
   D113      -2.93513  -0.00007   0.00587  -0.00042   0.00543  -2.92970
   D114      -1.33819   0.00013   0.00563   0.00156   0.00720  -1.33099
   D115      -2.85385  -0.00008   0.00369  -0.00160   0.00210  -2.85175
   D116       0.07242  -0.00002  -0.00171  -0.00598  -0.00770   0.06472
   D117      -1.33730   0.00001   0.00262  -0.00154   0.00109  -1.33621
   D118       0.14630  -0.00007   0.00468   0.00014   0.00481   0.15111
   D119       1.74324   0.00013   0.00445   0.00213   0.00658   1.74982
   D120       0.39525  -0.00007   0.00457   0.00256   0.00676   0.40200
   D121      -1.84441  -0.00010   0.00313  -0.00128   0.00151  -1.84290
   D122       0.23348   0.00014   0.00652   0.01451   0.02102   0.25450
   D123      -2.69560   0.00008   0.01186   0.01887   0.03074  -2.66487
   D124      -1.30275   0.00002   0.00786   0.01461   0.02244  -1.28031
   D125      -2.77043   0.00012   0.00538   0.01269   0.01811  -2.75232
   D126       1.92627  -0.00005   0.00561   0.01090   0.01651   1.94278
   D127      -1.91381   0.00005   0.00361   0.00659   0.01019  -1.90363
   D128       1.44029  -0.00001   0.00894   0.01095   0.01990   1.46019
   D129       2.83314  -0.00006   0.00494   0.00669   0.01160   2.84474
   D130       1.36546   0.00003   0.00247   0.00477   0.00727   1.37273
   D131      -0.22102  -0.00014   0.00270   0.00298   0.00567  -0.21535
   D132       0.87073   0.00013  -0.00051   0.00363   0.00309   0.87382
   D133      -2.28382   0.00010  -0.00114   0.00443   0.00327  -2.28055
   D134       0.11177  -0.00006   0.00048  -0.00245  -0.00201   0.10976
   D135      -3.10488  -0.00005   0.00042   0.00000   0.00039  -3.10449
   D136      -3.01749  -0.00004   0.00107  -0.00323  -0.00218  -3.01967
   D137       0.04904  -0.00002   0.00102  -0.00078   0.00022   0.04926
   D138      -1.13618   0.00001  -0.00011   0.00051   0.00040  -1.13578
   D139       0.90594   0.00001  -0.00010   0.00045   0.00036   0.90630
   D140       3.03510   0.00002  -0.00001   0.00067   0.00067   3.03577
   D141       1.99307  -0.00001  -0.00070   0.00128   0.00057   1.99364
   D142      -2.24800  -0.00001  -0.00069   0.00123   0.00053  -2.24747
   D143      -0.11884  -0.00001  -0.00060   0.00144   0.00084  -0.11800
   D144       3.08844  -0.00010  -0.00252  -0.00509  -0.00761   3.08083
   D145       1.35153  -0.00001  -0.00251  -0.00407  -0.00657   1.34496
   D146      -1.61263   0.00015  -0.00290  -0.00438  -0.00724  -1.61987
   D147      -0.21026   0.00000  -0.00077  -0.00267  -0.00345  -0.21372
   D148      -1.59920  -0.00004  -0.00128   0.00106  -0.00024  -1.59944
   D149       0.42707   0.00002  -0.00130   0.00152   0.00021   0.42728
   D150       2.50074   0.00001  -0.00154   0.00142  -0.00014   2.50061
   D151       1.61729  -0.00005  -0.00123  -0.00139  -0.00264   1.61465
   D152      -2.63963   0.00000  -0.00125  -0.00092  -0.00219  -2.64182
   D153      -0.56595   0.00000  -0.00149  -0.00103  -0.00253  -0.56848
   D154       0.71911   0.00002   0.00041  -0.00101  -0.00063   0.71847
   D155      -2.47735  -0.00001   0.00010  -0.00070  -0.00062  -2.47797
   D156      -1.35480   0.00004   0.00021  -0.00086  -0.00067  -1.35546
   D157       1.73193   0.00001  -0.00010  -0.00055  -0.00066   1.73128
   D158       2.88483  -0.00002   0.00078  -0.00128  -0.00053   2.88431
   D159      -0.31162  -0.00005   0.00046  -0.00097  -0.00052  -0.31214
   D160       0.95354   0.00009  -0.00035   0.00308   0.00270   0.95624
   D161      -2.12905   0.00012  -0.00004   0.00272   0.00264  -2.12641
   D162       0.02017   0.00001   0.00319   0.00191   0.00510   0.02527
   D163      -2.94772  -0.00002   0.00194  -0.00157   0.00036  -2.94736
   D164       3.10587  -0.00002   0.00292   0.00220   0.00512   3.11099
   D165       0.13797  -0.00005   0.00166  -0.00129   0.00038   0.13836
   D166      -2.58359  -0.00012   0.00015  -0.00138  -0.00122  -2.58481
   D167       0.54467  -0.00013  -0.00102  -0.00246  -0.00343   0.54124
   D168      -1.12169  -0.00016   0.00154  -0.00082   0.00071  -1.12098
   D169       2.17389  -0.00006  -0.00074  -0.00120  -0.00190   2.17199
   D170      -3.03817   0.00000  -0.00919  -0.00981  -0.01900  -3.05716
   D171      -0.96619  -0.00002  -0.00865  -0.00994  -0.01859  -0.98478
   D172       1.15554  -0.00001  -0.00821  -0.00923  -0.01744   1.13809
   D173       0.27594  -0.00002  -0.01044  -0.01323  -0.02367   0.25227
   D174       2.34792  -0.00004  -0.00991  -0.01336  -0.02327   2.32465
   D175      -1.81354  -0.00003  -0.00947  -0.01265  -0.02212  -1.83566
   D176       1.06429  -0.00003   0.00111   0.00391   0.00502   1.06932
   D177       3.11207   0.00002   0.00085   0.00423   0.00508   3.11715
   D178      -1.05913   0.00004   0.00105   0.00403   0.00508  -1.05405
   D179      -0.94155  -0.00002   0.00095   0.00374   0.00469  -0.93686
   D180       1.10623   0.00002   0.00069   0.00405   0.00474   1.11097
   D181      -3.06498   0.00005   0.00089   0.00385   0.00474  -3.06023
   D182      -3.05352  -0.00001   0.00097   0.00415   0.00512  -3.04840
   D183      -1.00574   0.00004   0.00071   0.00447   0.00518  -1.00056
   D184       1.10624   0.00006   0.00091   0.00427   0.00518   1.11142
   D185      -3.08476   0.00000  -0.00283   0.00412   0.00130  -3.08347
   D186      -0.99598  -0.00001  -0.00271   0.00390   0.00120  -0.99478
   D187       1.10376   0.00000  -0.00265   0.00398   0.00133   1.10509
   D188      -1.07188   0.00005  -0.00272   0.00463   0.00191  -1.06997
   D189       1.01690   0.00003  -0.00260   0.00441   0.00181   1.01872
   D190       3.11664   0.00004  -0.00254   0.00448   0.00194   3.11858
   D191       1.02487   0.00000  -0.00257   0.00402   0.00144   1.02631
   D192       3.11366  -0.00001  -0.00245   0.00380   0.00135   3.11500
   D193      -1.06979   0.00000  -0.00240   0.00387   0.00147  -1.06832
   D194      -2.43556   0.00007  -0.00161   0.00731   0.00570  -2.42986
   D195       0.73269  -0.00001  -0.00050   0.00429   0.00379   0.73648
   D196       1.69884   0.00004  -0.00162   0.00678   0.00516   1.70400
   D197      -1.41610  -0.00004  -0.00051   0.00376   0.00325  -1.41285
   D198      -0.28889   0.00004  -0.00142   0.00674   0.00532  -0.28357
   D199       2.87936  -0.00004  -0.00031   0.00371   0.00341   2.88277
   D200       3.11935  -0.00008  -0.00200  -0.00467  -0.00667   3.11268
   D201      -0.04949   0.00000  -0.00313  -0.00159  -0.00473  -0.05421
   D202      -3.06157   0.00013   0.00555   0.00561   0.01117  -3.05040
   D203      -1.33387   0.00004   0.00559   0.00468   0.01026  -1.32361
   D204       1.62908  -0.00012   0.00590   0.00497   0.01088   1.63996
   D205       0.21712   0.00001   0.00425   0.00341   0.00764   0.22476
   D206      -0.01509   0.00001  -0.00087   0.00032  -0.00055  -0.01564
   D207       3.01407   0.00006  -0.00084   0.00243   0.00159   3.01566
   D208      -3.12996  -0.00006   0.00023  -0.00270  -0.00247  -3.13244
   D209      -0.10079  -0.00001   0.00026  -0.00060  -0.00034  -0.10113
         Item               Value     Threshold  Converged?
 Maximum Force            0.000339     0.000450     YES
 RMS     Force            0.000069     0.000300     YES
 Maximum Displacement     0.099295     0.001800     NO 
 RMS     Displacement     0.022490     0.001200     NO 
 Predicted change in Energy=-1.992724D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.946004    0.854435    1.099552
      2          6           0       -6.208391   -0.161947   -0.031345
      3          6           0       -5.147857   -1.277021   -0.109982
      4          6           0       -3.784215   -0.812912   -0.610975
      5          8           0       -3.585785    0.277277   -1.203804
      6          8           0       -2.798049   -1.716287   -0.386788
      7          6           0       -3.135061    3.870605   -2.467579
      8          6           0       -1.803394    3.978518   -3.242791
      9          6           0       -0.757838    3.033215   -2.714994
     10          6           0       -0.829008    2.017654   -1.775337
     11          7           0        0.572953    3.014285   -3.173753
     12          6           0        1.252898    2.011238   -2.524585
     13          7           0        0.426021    1.398001   -1.668937
     14          6           0        3.930625    4.277328    1.811034
     15          6           0        4.327219    2.910235    2.406531
     16          6           0        3.572578    1.760302    1.793655
     17          6           0        2.526974    1.702789    0.885127
     18          7           0        3.852149    0.418025    2.103533
     19          6           0        2.995424   -0.390125    1.396206
     20          7           0        2.185332    0.366908    0.648268
     21          1           0       -4.988152    1.366660    0.945271
     22          1           0       -5.924543    0.357867    2.081003
     23          1           0       -6.733924    1.617630    1.130745
     24          1           0       -7.193281   -0.627468    0.116378
     25          1           0       -6.240440    0.365945   -0.992659
     26          1           0       -5.007389   -1.765078    0.863858
     27          1           0       -5.479746   -2.068262   -0.799764
     28          1           0       -3.527814    2.847518   -2.487366
     29          1           0       -3.884711    4.535159   -2.912106
     30          1           0       -3.003236    4.160622   -1.417986
     31          1           0       -1.987027    3.763892   -4.306885
     32          1           0       -1.431863    5.013539   -3.193079
     33          1           0       -1.681717    1.663518   -1.217846
     34          1           0        0.958790    3.627230   -3.880742
     35          1           0        2.280728    1.741134   -2.702891
     36          1           0        4.131736    4.314209    0.733423
     37          1           0        2.865799    4.486101    1.970669
     38          1           0        4.504200    5.078705    2.289495
     39          1           0        4.152819    2.926879    3.493070
     40          1           0        5.407955    2.755477    2.267923
     41          1           0        2.000162    2.508699    0.404665
     42          1           0        4.562882    0.100909    2.750746
     43          1           0        2.967251   -1.465722    1.446938
     44          8           0       -0.651834   -1.214686   -1.513102
     45          1           0       -0.866698   -0.745691   -2.344592
     46          1           0       -1.847418   -1.462689   -0.852526
     47          6           0        3.311248   -1.915178   -1.960674
     48          8           0        2.534879   -0.921007   -2.048238
     49          7           0        2.831775   -3.187389   -1.765512
     50          6           0        1.402632   -3.493754   -1.781166
     51          6           0        0.719460   -3.431329   -0.409508
     52          8           0        0.992778   -2.501945    0.427817
     53          7           0       -0.222424   -4.372236   -0.181767
     54          1           0        0.882786   -2.730552   -2.373791
     55          1           0        1.251594   -4.473087   -2.249796
     56          1           0        3.491398   -3.949819   -1.668757
     57          1           0       -0.396698   -5.057968   -0.908127
     58          6           0       -1.153439   -4.346309    0.962929
     59          1           0       -1.745385   -5.265586    0.951103
     60          1           0       -0.593661   -4.304179    1.903121
     61          1           0       -1.823831   -3.483088    0.884696
     62          6           0        4.817195   -1.765619   -2.082072
     63          1           0        5.061514   -1.430170   -3.096780
     64          1           0        5.159615   -0.989162   -1.390190
     65          1           0        5.362910   -2.693477   -1.880943
     66          6           0       -1.722877    0.580131    4.625272
     67          1           0       -1.675632   -0.441346    5.034640
     68          1           0       -2.568674    1.061940    5.133504
     69          6           0       -2.039283    0.549770    3.109869
     70          1           0       -3.019200    0.078463    2.940562
     71          1           0       -2.108615    1.569632    2.718003
     72          8           0       -0.693465    0.288863    1.102394
     73          6           0       -1.030860   -0.183401    2.231688
     74          7           0       -0.523509   -1.368374    2.671901
     75          1           0       -0.795249   -1.751691    3.566360
     76          1           0        0.064482   -1.911740    2.034281
     77          6           0       -0.424414    1.342712    4.963714
     78          1           0       -0.482922    2.381292    4.612462
     79          1           0       -0.253098    1.362771    6.046974
     80          1           0        0.450522    0.876214    4.491346
     81         29           0        0.697167   -0.282604   -0.518765
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0981596      0.0755827      0.0710183
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5103.7593971653 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33590 LenP2D=  121708.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999969    0.007677   -0.000863   -0.001723 Ang=   0.91 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48889197     A.U. after   16 cycles
            NFock= 16  Conv=0.42D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33590 LenP2D=  121708.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000052738    0.000040201   -0.000004553
      3        6          -0.000013410   -0.000052938    0.000065249
      4        6           0.000320703   -0.000099241   -0.000273890
      5        8           0.000058216    0.000086015    0.000101314
      6        8          -0.000039102    0.000231128    0.000063568
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000002420   -0.000007225   -0.000017836
      9        6           0.000094341    0.000153679    0.000065433
     10        6           0.000023255   -0.000178601    0.000093257
     11        7           0.000020674   -0.000005318   -0.000066261
     12        6           0.000072599    0.000036799   -0.000372690
     13        7          -0.000251837   -0.000323062    0.000468870
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000004356    0.000022599    0.000039444
     16        6           0.000137591   -0.000041965    0.000035929
     17        6          -0.000203307   -0.000031964   -0.000182700
     18        7          -0.000071435   -0.000068532   -0.000035597
     19        6          -0.000025697    0.000057440    0.000096709
     20        7           0.000161958   -0.000002131    0.000002446
     21        1          -0.000033115   -0.000010428   -0.000016974
     22        1          -0.000003329   -0.000018320   -0.000025424
     23        1          -0.000022720   -0.000009916    0.000023557
     24        1          -0.000023526   -0.000037048   -0.000011467
     25        1           0.000022667   -0.000020596   -0.000002053
     26        1          -0.000016520    0.000021865    0.000032025
     27        1          -0.000116978    0.000039310    0.000022431
     28        1          -0.000034817    0.000025630    0.000066259
     29        1          -0.000016649   -0.000012938    0.000010568
     30        1           0.000024891    0.000027569    0.000018892
     31        1          -0.000041125    0.000000226   -0.000015548
     32        1          -0.000012627   -0.000014508    0.000031459
     33        1           0.000075651    0.000029495   -0.000004768
     34        1          -0.000019089    0.000007703    0.000022360
     35        1          -0.000045043   -0.000012792    0.000053829
     36        1          -0.000010514   -0.000015580   -0.000018480
     37        1           0.000022940   -0.000014101   -0.000004239
     38        1           0.000009412    0.000014346   -0.000027574
     39        1          -0.000008703    0.000037462   -0.000014502
     40        1          -0.000013049   -0.000004095   -0.000025900
     41        1           0.000012144   -0.000001419    0.000017807
     42        1           0.000024468    0.000023931   -0.000009339
     43        1          -0.000024566   -0.000032984   -0.000032800
     44        8           0.000149584    0.000266577   -0.000229287
     45        1          -0.000210184   -0.000157548   -0.000055610
     46        1           0.000026548   -0.000105786    0.000042114
     47        6           0.000091642   -0.000168023    0.000223232
     48        8          -0.000129526    0.000130813   -0.000110334
     49        7          -0.000044285    0.000155952   -0.000002048
     50        6          -0.000041986   -0.000005373   -0.000123317
     51        6           0.000358381    0.000342199    0.000013181
     52        8          -0.000296377    0.000020017   -0.000307005
     53        7          -0.000225931   -0.000254694    0.000036324
     54        1           0.000001877   -0.000024813    0.000007541
     55        1          -0.000009387    0.000010266    0.000018210
     56        1          -0.000023287   -0.000018892   -0.000037751
     57        1          -0.000016274   -0.000026113   -0.000010414
     58        6           0.000083824   -0.000007891    0.000012225
     59        1          -0.000007255   -0.000022704   -0.000003111
     60        1          -0.000016966    0.000001733    0.000019581
     61        1          -0.000003132    0.000046899   -0.000017824
     62        6          -0.000033454    0.000030702    0.000000840
     63        1          -0.000013903   -0.000011635   -0.000002099
     64        1           0.000036535    0.000000190   -0.000001084
     65        1           0.000023034    0.000001150    0.000002568
     66        6           0.000016914   -0.000034728   -0.000111378
     67        1          -0.000012252    0.000023567    0.000027508
     68        1           0.000017076   -0.000026665   -0.000017322
     69        6           0.000013929   -0.000020319    0.000027103
     70        1          -0.000048657    0.000013656    0.000019012
     71        1          -0.000037057   -0.000044935   -0.000012161
     72        8           0.000224011   -0.000499439    0.000095109
     73        6          -0.000148711    0.000161296    0.000066409
     74        7           0.000110576    0.000085951   -0.000006231
     75        1           0.000035339   -0.000000608    0.000051560
     76        1          -0.000105188    0.000019725   -0.000007229
     77        6           0.000011074   -0.000039352   -0.000064619
     78        1          -0.000008096    0.000055152    0.000039351
     79        1          -0.000000915    0.000009950    0.000030599
     80        1          -0.000014400   -0.000021217   -0.000035872
     81       29           0.000198168    0.000307937    0.000272771
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000499439 RMS     0.000105797

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000319422 RMS     0.000066735
 Search for a local minimum.
 Step number  31 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
 DE= -1.85D-05 DEPred=-1.99D-05 R= 9.29D-01
 TightC=F SS=  1.41D+00  RLast= 1.25D-01 DXNew= 1.5461D+00 3.7386D-01
 Trust test= 9.29D-01 RLast= 1.25D-01 DXMaxT set to 9.19D-01
 ITU=  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00071   0.00196   0.00230   0.00231   0.00232
     Eigenvalues ---    0.00235   0.00249   0.00277   0.00336   0.00465
     Eigenvalues ---    0.00525   0.00551   0.00570   0.00735   0.00749
     Eigenvalues ---    0.00838   0.00987   0.01096   0.01164   0.01201
     Eigenvalues ---    0.01316   0.01404   0.01413   0.01459   0.01593
     Eigenvalues ---    0.01618   0.01773   0.01816   0.01826   0.01844
     Eigenvalues ---    0.01938   0.01979   0.01998   0.02034   0.02137
     Eigenvalues ---    0.02235   0.02265   0.02291   0.02325   0.02431
     Eigenvalues ---    0.02498   0.02588   0.02783   0.02837   0.03151
     Eigenvalues ---    0.03324   0.03369   0.03468   0.03638   0.03819
     Eigenvalues ---    0.03960   0.03975   0.04143   0.04314   0.04618
     Eigenvalues ---    0.04716   0.04749   0.04807   0.05086   0.05189
     Eigenvalues ---    0.05233   0.05341   0.05384   0.05390   0.05414
     Eigenvalues ---    0.05429   0.05455   0.05477   0.05480   0.05520
     Eigenvalues ---    0.05531   0.05588   0.06304   0.06602   0.06905
     Eigenvalues ---    0.07265   0.07489   0.07525   0.07638   0.07771
     Eigenvalues ---    0.08349   0.08373   0.08450   0.09108   0.09324
     Eigenvalues ---    0.09440   0.09682   0.09832   0.09928   0.10084
     Eigenvalues ---    0.10219   0.10571   0.10675   0.11394   0.12179
     Eigenvalues ---    0.12289   0.12304   0.12785   0.12917   0.12989
     Eigenvalues ---    0.13316   0.13562   0.13872   0.14961   0.15344
     Eigenvalues ---    0.15853   0.15901   0.15947   0.15970   0.15980
     Eigenvalues ---    0.15985   0.15994   0.15996   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16005   0.16007   0.16009   0.16011
     Eigenvalues ---    0.16016   0.16026   0.16048   0.16072   0.16086
     Eigenvalues ---    0.16113   0.16198   0.16533   0.16694   0.18810
     Eigenvalues ---    0.20344   0.21666   0.21807   0.21907   0.21961
     Eigenvalues ---    0.22105   0.22276   0.22394   0.22783   0.22884
     Eigenvalues ---    0.23120   0.23214   0.23601   0.23861   0.24348
     Eigenvalues ---    0.24547   0.24863   0.24913   0.25035   0.25814
     Eigenvalues ---    0.25953   0.26462   0.27885   0.28139   0.28161
     Eigenvalues ---    0.28182   0.28227   0.28326   0.28386   0.29848
     Eigenvalues ---    0.30158   0.30664   0.30974   0.31711   0.31811
     Eigenvalues ---    0.33525   0.33603   0.33611   0.33625   0.33633
     Eigenvalues ---    0.33637   0.33645   0.33696   0.33758   0.33806
     Eigenvalues ---    0.33900   0.33913   0.33930   0.33952   0.33966
     Eigenvalues ---    0.33992   0.34011   0.34026   0.34041   0.34048
     Eigenvalues ---    0.34077   0.34106   0.34117   0.34163   0.34170
     Eigenvalues ---    0.34178   0.34205   0.34218   0.34277   0.34278
     Eigenvalues ---    0.34349   0.34414   0.35137   0.35253   0.36276
     Eigenvalues ---    0.36319   0.36383   0.36552   0.39555   0.39621
     Eigenvalues ---    0.42499   0.42633   0.43432   0.45295   0.45431
     Eigenvalues ---    0.45545   0.45607   0.45619   0.45803   0.45930
     Eigenvalues ---    0.49240   0.49399   0.49531   0.49845   0.52365
     Eigenvalues ---    0.52995   0.55118   0.55184   0.55514   0.57934
     Eigenvalues ---    0.72465   0.74433   0.75648   0.801141000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30   29   28   27
 RFO step:  Lambda=-5.32029106D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.07259    0.04296    0.07072   -0.06151   -0.12475
 Iteration  1 RMS(Cart)=  0.01198129 RMS(Int)=  0.00002300
 Iteration  2 RMS(Cart)=  0.00006277 RMS(Int)=  0.00000588
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000588
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00001   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00000   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00002   0.00000   0.00000   0.00000   1.76856
    X7        4.76000  -0.00001   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00002   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00011   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00003   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00002   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564  -0.00007   0.00000   0.00000   0.00000   4.71564
    R1        2.91582   0.00003  -0.00010   0.00002  -0.00008   2.91574
    R2        2.07324   0.00003  -0.00005   0.00002  -0.00003   2.07321
    R3        2.07895  -0.00003   0.00002  -0.00004  -0.00002   2.07892
    R4        2.07376   0.00000   0.00000   0.00001   0.00000   2.07376
    R5        2.91184   0.00002   0.00007   0.00011   0.00018   2.91201
    R6        2.07744  -0.00004   0.00005  -0.00006  -0.00001   2.07744
    R7        2.07338   0.00002   0.00000   0.00003   0.00003   2.07341
    R8        2.88201  -0.00014   0.00007  -0.00009  -0.00002   2.88199
    R9        2.07551   0.00004  -0.00001   0.00014   0.00013   2.07564
   R10        2.08043  -0.00004   0.00001  -0.00009  -0.00008   2.08035
   R11        2.37485  -0.00006  -0.00028  -0.00015  -0.00043   2.37442
   R12        2.56256   0.00013   0.00007   0.00054   0.00059   2.56315
   R13        5.89803   0.00008   0.01115   0.01403   0.02519   5.92322
   R14        2.05705   0.00010  -0.00207  -0.00137  -0.00345   2.05360
   R15        2.91896  -0.00002   0.00013  -0.00033  -0.00021   2.91875
   R16        2.07126  -0.00001  -0.00005   0.00000  -0.00005   2.07121
   R17        2.07114   0.00000   0.00000  -0.00002  -0.00002   2.07111
   R18        2.07279   0.00002  -0.00001   0.00005   0.00004   2.07284
   R19        2.84424  -0.00005   0.00006  -0.00026  -0.00020   2.84404
   R20        2.08049   0.00001  -0.00001   0.00002   0.00001   2.08050
   R21        2.08022   0.00003  -0.00001   0.00010   0.00009   2.08031
   R22        2.61806  -0.00010   0.00008  -0.00009   0.00000   2.61806
   R23        2.66030   0.00004  -0.00007  -0.00018  -0.00026   2.66004
   R24        2.65262   0.00011  -0.00029   0.00011  -0.00017   2.65245
   R25        2.03821   0.00007  -0.00014  -0.00017  -0.00030   2.03791
   R26        2.59784  -0.00003   0.00004  -0.00009  -0.00006   2.59778
   R27        1.91265  -0.00001   0.00001   0.00000   0.00001   1.91266
   R28        2.52964   0.00008   0.00000   0.00013   0.00014   2.52977
   R29        2.03633   0.00003  -0.00003   0.00005   0.00002   2.03635
   R30        3.88239   0.00020  -0.00264   0.00009  -0.00254   3.87984
   R31        2.91585   0.00003  -0.00005   0.00015   0.00010   2.91595
   R32        2.07272   0.00002  -0.00003   0.00003  -0.00001   2.07271
   R33        2.07261   0.00002  -0.00004   0.00001  -0.00003   2.07258
   R34        2.07019  -0.00003   0.00003  -0.00005  -0.00002   2.07017
   R35        2.84556   0.00002   0.00000  -0.00002  -0.00003   2.84553
   R36        2.07978  -0.00001   0.00001   0.00000   0.00001   2.07979
   R37        2.07969   0.00002  -0.00002   0.00002   0.00000   2.07969
   R38        2.61986  -0.00001   0.00011  -0.00007   0.00003   2.61989
   R39        2.65632  -0.00002  -0.00004  -0.00008  -0.00012   2.65620
   R40        2.64386   0.00007   0.00000  -0.00003  -0.00004   2.64382
   R41        2.03342   0.00000   0.00001   0.00001   0.00002   2.03345
   R42        2.59615  -0.00003   0.00004   0.00005   0.00009   2.59624
   R43        1.91282  -0.00001   0.00001   0.00000   0.00001   1.91283
   R44        2.52740   0.00003  -0.00002   0.00008   0.00006   2.52746
   R45        2.03554  -0.00003   0.00000  -0.00005  -0.00005   2.03548
   R46        3.77873  -0.00003   0.00064  -0.00098  -0.00034   3.77839
   R47        1.84913   0.00012  -0.00007   0.00006   0.00000   1.84914
   R48        2.62345   0.00011   0.00357   0.00195   0.00551   2.62896
   R49        3.62379   0.00030  -0.00056   0.00000  -0.00056   3.62323
   R50        2.38943  -0.00008   0.00007  -0.00010  -0.00002   2.38941
   R51        2.59554   0.00005  -0.00003   0.00015   0.00013   2.59568
   R52        2.86901  -0.00001   0.00003  -0.00002   0.00001   2.86902
   R53        4.67646   0.00008   0.00279   0.00369   0.00647   4.68294
   R54        2.76220  -0.00002  -0.00014  -0.00014  -0.00027   2.76194
   R55        1.91392   0.00000   0.00002  -0.00001   0.00001   1.91393
   R56        2.89817   0.00004  -0.00026   0.00010  -0.00015   2.89801
   R57        2.07347   0.00002  -0.00001  -0.00006  -0.00006   2.07341
   R58        2.07140  -0.00001   0.00005  -0.00001   0.00004   2.07144
   R59        2.41971   0.00008   0.00018   0.00021   0.00038   2.42010
   R60        2.55240  -0.00031   0.00002  -0.00061  -0.00059   2.55182
   R61        4.59358   0.00011  -0.00047  -0.00212  -0.00261   4.59097
   R62        1.91618  -0.00001   0.00000  -0.00001   0.00000   1.91618
   R63        2.78873   0.00005  -0.00008   0.00017   0.00009   2.78882
   R64        2.06630  -0.00002   0.00000  -0.00005  -0.00005   2.06626
   R65        2.06930   0.00003   0.00007   0.00014   0.00022   2.06952
   R66        2.07069  -0.00004  -0.00002  -0.00017  -0.00019   2.07050
   R67        2.07169   0.00001   0.00000   0.00003   0.00003   2.07172
   R68        2.06909  -0.00001   0.00000  -0.00003  -0.00003   2.06906
   R69        2.06938  -0.00001   0.00001   0.00000   0.00001   2.06940
   R70        2.08147   0.00003  -0.00001   0.00002   0.00001   2.08148
   R71        2.07510   0.00001  -0.00002  -0.00002  -0.00004   2.07506
   R72        2.92601  -0.00014   0.00014  -0.00014   0.00000   2.92602
   R73        2.91660   0.00000   0.00003   0.00001   0.00004   2.91665
   R74        2.07959  -0.00005   0.00010  -0.00006   0.00005   2.07963
   R75        2.06878   0.00005   0.00000   0.00017   0.00017   2.06896
   R76        2.88185  -0.00008   0.00017   0.00008   0.00025   2.88210
   R77        2.39941   0.00006   0.00005   0.00011   0.00016   2.39957
   R78        4.17821   0.00014   0.00274   0.00233   0.00507   4.18328
   R79        2.57402   0.00009  -0.00004   0.00006   0.00002   2.57405
   R80        1.90931   0.00005  -0.00004   0.00006   0.00002   1.90932
   R81        1.93412   0.00007   0.00003   0.00014   0.00017   1.93429
   R82        2.07479  -0.00006   0.00003  -0.00018  -0.00015   2.07464
   R83        2.07285   0.00003  -0.00004   0.00006   0.00002   2.07288
   R84        2.07549   0.00002  -0.00001   0.00001   0.00001   2.07549
    A1        1.93151  -0.00004   0.00018  -0.00014   0.00004   1.93155
    A2        1.93891  -0.00001   0.00003  -0.00002   0.00002   1.93892
    A3        1.93569   0.00006  -0.00028   0.00022  -0.00005   1.93564
    A4        1.89564   0.00001  -0.00006  -0.00012  -0.00018   1.89546
    A5        1.88195  -0.00001   0.00007   0.00003   0.00010   1.88205
    A6        1.87818  -0.00001   0.00005   0.00002   0.00008   1.87825
    A7        1.97909  -0.00014   0.00053  -0.00026   0.00027   1.97937
    A8        1.91006   0.00007  -0.00016   0.00012  -0.00004   1.91002
    A9        1.90732   0.00001   0.00003  -0.00008  -0.00004   1.90727
   A10        1.89340   0.00005  -0.00030   0.00019  -0.00012   1.89328
   A11        1.90029   0.00006  -0.00014   0.00015   0.00001   1.90031
   A12        1.87057  -0.00003   0.00002  -0.00012  -0.00010   1.87046
   A13        1.99539  -0.00016   0.00007   0.00000   0.00008   1.99547
   A14        1.94373   0.00005   0.00012  -0.00010   0.00001   1.94374
   A15        1.92260   0.00013  -0.00050   0.00069   0.00019   1.92279
   A16        1.88824   0.00003   0.00024  -0.00026  -0.00003   1.88822
   A17        1.85714   0.00000   0.00003  -0.00017  -0.00015   1.85699
   A18        1.84910  -0.00004   0.00005  -0.00019  -0.00014   1.84896
   A19        2.16534  -0.00001  -0.00015   0.00058   0.00045   2.16579
   A20        1.97492   0.00006  -0.00022  -0.00034  -0.00056   1.97436
   A21        2.14250  -0.00004   0.00036  -0.00018   0.00017   2.14267
   A22        1.59645   0.00012  -0.00088  -0.00027  -0.00116   1.59529
   A23        1.99233  -0.00010   0.00089   0.00050   0.00139   1.99372
   A24        1.94451   0.00001   0.00014   0.00012   0.00026   1.94477
   A25        1.92172  -0.00001  -0.00006  -0.00009  -0.00015   1.92157
   A26        1.93709   0.00003  -0.00003   0.00005   0.00002   1.93711
   A27        1.88974   0.00003  -0.00001   0.00030   0.00028   1.89002
   A28        1.88298  -0.00005   0.00008  -0.00029  -0.00021   1.88277
   A29        1.88598  -0.00001  -0.00012  -0.00008  -0.00021   1.88577
   A30        1.95953  -0.00003  -0.00002  -0.00022  -0.00024   1.95929
   A31        1.90462   0.00003   0.00003   0.00025   0.00028   1.90489
   A32        1.91133   0.00001  -0.00015   0.00002  -0.00012   1.91121
   A33        1.90960  -0.00002   0.00009  -0.00019  -0.00010   1.90951
   A34        1.91796   0.00001   0.00012   0.00008   0.00020   1.91816
   A35        1.85797   0.00000  -0.00008   0.00008   0.00000   1.85797
   A36        2.29501   0.00005  -0.00044   0.00002  -0.00041   2.29460
   A37        2.15418  -0.00010   0.00058  -0.00018   0.00039   2.15457
   A38        1.83354   0.00006  -0.00014   0.00014   0.00001   1.83355
   A39        1.90612  -0.00005   0.00012  -0.00013  -0.00001   1.90611
   A40        2.25476   0.00001   0.00008  -0.00003   0.00005   2.25480
   A41        2.12085   0.00004  -0.00008   0.00009   0.00001   2.12086
   A42        1.90021   0.00001   0.00008   0.00003   0.00010   1.90031
   A43        2.18935   0.00001   0.00000   0.00019   0.00019   2.18953
   A44        2.19342  -0.00002  -0.00007  -0.00023  -0.00030   2.19313
   A45        1.90771  -0.00004  -0.00008  -0.00005  -0.00013   1.90758
   A46        2.18526   0.00002   0.00008   0.00005   0.00013   2.18540
   A47        2.18968   0.00001  -0.00001   0.00001   0.00000   2.18967
   A48        1.87717   0.00002   0.00003   0.00000   0.00002   1.87718
   A49        2.11946  -0.00003   0.00055  -0.00014   0.00040   2.11985
   A50        2.27979   0.00001  -0.00090  -0.00063  -0.00158   2.27821
   A51        1.94103   0.00001  -0.00003  -0.00008  -0.00011   1.94092
   A52        1.94123   0.00002  -0.00013  -0.00002  -0.00015   1.94108
   A53        1.92303   0.00000   0.00005   0.00005   0.00010   1.92313
   A54        1.89084  -0.00001  -0.00001   0.00002   0.00001   1.89085
   A55        1.88441  -0.00001   0.00006  -0.00008  -0.00002   1.88439
   A56        1.88127   0.00000   0.00007   0.00012   0.00019   1.88145
   A57        1.97221   0.00009  -0.00010  -0.00003  -0.00013   1.97207
   A58        1.90380   0.00000  -0.00008   0.00010   0.00002   1.90382
   A59        1.90539  -0.00002  -0.00003   0.00008   0.00005   1.90545
   A60        1.91129  -0.00005   0.00016  -0.00013   0.00003   1.91132
   A61        1.91080  -0.00003   0.00007  -0.00001   0.00006   1.91087
   A62        1.85676   0.00001  -0.00002  -0.00001  -0.00003   1.85673
   A63        2.31363   0.00013  -0.00020   0.00011  -0.00009   2.31354
   A64        2.14103  -0.00013   0.00019  -0.00012   0.00009   2.14112
   A65        1.82849   0.00000   0.00000   0.00001   0.00001   1.82850
   A66        1.91211   0.00000  -0.00001   0.00000  -0.00001   1.91211
   A67        2.25336   0.00000   0.00010   0.00002   0.00012   2.25348
   A68        2.11763   0.00000  -0.00008  -0.00003  -0.00011   2.11752
   A69        1.90095   0.00003  -0.00002   0.00007   0.00005   1.90101
   A70        2.18924   0.00002  -0.00006   0.00013   0.00007   2.18931
   A71        2.19294  -0.00004   0.00009  -0.00020  -0.00012   2.19282
   A72        1.90994   0.00000   0.00004  -0.00012  -0.00009   1.90985
   A73        2.18886   0.00001  -0.00014   0.00009  -0.00005   2.18881
   A74        2.18426  -0.00001   0.00009   0.00003   0.00013   2.18439
   A75        1.87327  -0.00003  -0.00001   0.00005   0.00004   1.87330
   A76        2.20271   0.00000  -0.00034   0.00006  -0.00029   2.20242
   A77        2.20595   0.00003   0.00033   0.00003   0.00036   2.20632
   A78        1.87638   0.00002   0.00168   0.00296   0.00464   1.88102
   A79        1.94134  -0.00005  -0.00013  -0.00325  -0.00341   1.93792
   A80        2.03302   0.00007   0.00037   0.00020   0.00057   2.03358
   A81        1.60861  -0.00005  -0.00276  -0.00376  -0.00650   1.60211
   A82        2.12207   0.00011   0.00006   0.00011   0.00017   2.12224
   A83        2.12475  -0.00003   0.00001   0.00007   0.00008   2.12483
   A84        2.03630  -0.00009  -0.00008  -0.00019  -0.00027   2.03603
   A85        2.23445  -0.00001  -0.00155  -0.00211  -0.00368   2.23077
   A86        2.13404  -0.00009   0.00034  -0.00046  -0.00011   2.13393
   A87        2.07544   0.00002  -0.00014   0.00015   0.00002   2.07546
   A88        2.07148   0.00007  -0.00016   0.00040   0.00023   2.07171
   A89        2.00141  -0.00011   0.00027  -0.00061  -0.00034   2.00106
   A90        1.89993   0.00002   0.00004  -0.00030  -0.00027   1.89966
   A91        1.90346   0.00004   0.00011   0.00048   0.00060   1.90406
   A92        1.81698   0.00001  -0.00020   0.00001  -0.00018   1.81679
   A93        1.93623   0.00004  -0.00004   0.00020   0.00016   1.93639
   A94        1.90208   0.00000  -0.00022   0.00022   0.00000   1.90208
   A95        2.11685  -0.00010   0.00032  -0.00055  -0.00025   2.11660
   A96        2.01871   0.00002   0.00011   0.00030   0.00041   2.01912
   A97        2.14625   0.00008  -0.00043   0.00027  -0.00016   2.14609
   A98        1.96284   0.00014  -0.00048  -0.00010  -0.00059   1.96225
   A99        2.06028  -0.00007   0.00028  -0.00018   0.00010   2.06038
   A100       2.16336   0.00010  -0.00031   0.00023  -0.00008   2.16328
   A101       2.04777  -0.00002   0.00023   0.00018   0.00041   2.04818
   A102       1.89481  -0.00001  -0.00001  -0.00016  -0.00017   1.89464
   A103       1.92215   0.00000   0.00039   0.00018   0.00057   1.92272
   A104       1.92243   0.00001  -0.00023  -0.00017  -0.00040   1.92203
   A105       1.89481   0.00001   0.00017   0.00010   0.00027   1.89508
   A106       1.90744  -0.00001  -0.00055  -0.00037  -0.00092   1.90652
   A107       1.92170   0.00001   0.00022   0.00042   0.00064   1.92234
   A108       1.90203   0.00003  -0.00007   0.00009   0.00002   1.90205
   A109       1.90661  -0.00005   0.00018  -0.00014   0.00004   1.90666
   A110       1.97812  -0.00002   0.00003  -0.00006  -0.00003   1.97809
   A111       1.87360   0.00001  -0.00004  -0.00001  -0.00004   1.87356
   A112       1.89463   0.00001  -0.00009   0.00003  -0.00007   1.89456
   A113       1.90599   0.00003  -0.00002   0.00009   0.00007   1.90607
   A114       1.84204   0.00000  -0.00002   0.00002  -0.00001   1.84203
   A115       1.93299   0.00002  -0.00006   0.00012   0.00006   1.93305
   A116       1.91838  -0.00001   0.00019  -0.00002   0.00017   1.91855
   A117       1.87988   0.00000   0.00019   0.00013   0.00032   1.88020
   A118       1.90680   0.00003  -0.00005   0.00027   0.00022   1.90703
   A119       1.97819  -0.00004  -0.00023  -0.00048  -0.00072   1.97747
   A120       1.91870   0.00002   0.00022   0.00051   0.00073   1.91943
   A121       1.92304   0.00002  -0.00006  -0.00023  -0.00029   1.92275
   A122       2.02405  -0.00007   0.00014  -0.00032  -0.00018   2.02387
   A123       1.86243   0.00001  -0.00032   0.00013  -0.00019   1.86224
   A124       1.86954   0.00003  -0.00012   0.00014   0.00002   1.86956
   A125       1.85837   0.00000   0.00010  -0.00021  -0.00011   1.85826
   A126       2.37911   0.00005  -0.00152  -0.00261  -0.00413   2.37498
   A127       2.10489  -0.00031   0.00036  -0.00049  -0.00013   2.10477
   A128       2.06967   0.00002  -0.00033  -0.00015  -0.00048   2.06919
   A129       2.10836   0.00029  -0.00006   0.00064   0.00058   2.10894
   A130       2.11295  -0.00006   0.00001  -0.00048  -0.00047   2.11247
   A131       2.06519   0.00005   0.00029   0.00053   0.00083   2.06601
   A132       2.09974   0.00002  -0.00031   0.00020  -0.00011   2.09962
   A133       1.93093   0.00003  -0.00015   0.00010  -0.00006   1.93087
   A134       1.93584  -0.00001   0.00006  -0.00004   0.00002   1.93586
   A135       1.94553   0.00000   0.00008   0.00004   0.00012   1.94566
   A136       1.88280  -0.00002   0.00007  -0.00020  -0.00013   1.88267
   A137       1.88246  -0.00001  -0.00003   0.00004   0.00001   1.88247
   A138       1.88398   0.00001  -0.00003   0.00005   0.00003   1.88401
   A139       1.73073  -0.00015   0.00001  -0.00159  -0.00159   1.72914
   A140       1.58527   0.00019   0.00036  -0.00007   0.00030   1.58557
   A141       1.53382   0.00008  -0.00010   0.00051   0.00042   1.53423
   A142       1.68711  -0.00021  -0.00114  -0.00197  -0.00310   1.68401
   A143       2.96275  -0.00004  -0.00048   0.00158   0.00109   2.96385
   A144       1.46242  -0.00009   0.00116  -0.00051   0.00066   1.46309
   A145       1.54958   0.00012  -0.00172   0.00066  -0.00106   1.54852
   A146       1.52699  -0.00006   0.00083  -0.00034   0.00049   1.52748
   A147       1.64741   0.00007  -0.00171   0.00016  -0.00156   1.64585
   A148       1.41385  -0.00016   0.00129   0.00095   0.00225   1.41610
   A149       1.63421   0.00009  -0.00012   0.00105   0.00093   1.63514
   A150       1.48553  -0.00017   0.00098  -0.00108  -0.00009   1.48543
   A151       1.59774   0.00032  -0.00031   0.00255   0.00225   1.59999
   A152       3.16645   0.00011   0.00063   0.00272   0.00338   3.16983
   A153       3.28031  -0.00003  -0.00171  -0.00093  -0.00265   3.27765
   A154       3.22092  -0.00013  -0.00124  -0.00145  -0.00268   3.21824
   A155       3.21702  -0.00004  -0.00034  -0.00075  -0.00110   3.21593
   A156       3.28032   0.00009  -0.00127   0.00053  -0.00073   3.27958
   A157       3.28327   0.00018  -0.00182   0.00117  -0.00066   3.28261
    D1        1.07259  -0.00002   0.00081  -0.00006   0.00074   1.07333
    D2       -3.09414   0.00000   0.00066   0.00009   0.00075  -3.09339
    D3       -1.05073   0.00000   0.00060  -0.00003   0.00057  -1.05015
    D4       -1.03466   0.00000   0.00074   0.00019   0.00093  -1.03373
    D5        1.08179   0.00001   0.00059   0.00035   0.00094   1.08273
    D6        3.12521   0.00002   0.00054   0.00022   0.00076   3.12597
    D7       -3.12269  -0.00002   0.00084   0.00003   0.00086  -3.12183
    D8       -1.00624   0.00000   0.00069   0.00018   0.00087  -1.00537
    D9        1.03718   0.00000   0.00063   0.00006   0.00069   1.03787
   D10       -1.23535   0.00006  -0.00115   0.00052  -0.00064  -1.23599
   D11        0.91150   0.00001  -0.00069   0.00009  -0.00060   0.91090
   D12        2.95789   0.00007  -0.00087   0.00023  -0.00064   2.95724
   D13        2.92204   0.00003  -0.00108   0.00040  -0.00068   2.92136
   D14       -1.21429  -0.00002  -0.00062  -0.00003  -0.00064  -1.21493
   D15        0.83210   0.00004  -0.00080   0.00011  -0.00069   0.83141
   D16        0.89188   0.00001  -0.00085   0.00035  -0.00050   0.89138
   D17        3.03874  -0.00004  -0.00039  -0.00007  -0.00046   3.03827
   D18       -1.19806   0.00002  -0.00057   0.00006  -0.00051  -1.19857
   D19       -0.27847   0.00005   0.00164   0.00490   0.00654  -0.27194
   D20        2.89372  -0.00007   0.00185   0.00257   0.00441   2.89813
   D21       -2.45507   0.00008   0.00125   0.00524   0.00648  -2.44859
   D22        0.71712  -0.00003   0.00146   0.00290   0.00436   0.72148
   D23        1.84778   0.00012   0.00107   0.00566   0.00672   1.85450
   D24       -1.26322   0.00000   0.00128   0.00332   0.00460  -1.25862
   D25       -2.81715  -0.00017  -0.00077  -0.00476  -0.00553  -2.82268
   D26        0.29099  -0.00004  -0.00101  -0.00221  -0.00322   0.28777
   D27        3.00737   0.00014   0.00064   0.00333   0.00398   3.01135
   D28       -0.10408   0.00002   0.00085   0.00102   0.00188  -0.10220
   D29       -0.67012   0.00009   0.00034   0.00392   0.00425  -0.66587
   D30       -0.54269   0.00005  -0.00196   0.00069  -0.00125  -0.54394
   D31        1.66457   0.00008  -0.00029  -0.00020  -0.00047   1.66410
   D32       -0.99463   0.00004  -0.00094   0.00167   0.00073  -0.99390
   D33        1.12557   0.00001  -0.00082   0.00146   0.00064   1.12621
   D34       -3.13017   0.00003  -0.00097   0.00171   0.00073  -3.12944
   D35       -3.09159   0.00001  -0.00098   0.00129   0.00031  -3.09128
   D36       -0.97138  -0.00002  -0.00085   0.00107   0.00022  -0.97116
   D37        1.05606   0.00000  -0.00101   0.00132   0.00031   1.05637
   D38        1.10413   0.00001  -0.00076   0.00142   0.00065   1.10478
   D39       -3.05885  -0.00002  -0.00064   0.00120   0.00056  -3.05829
   D40       -1.03141   0.00000  -0.00080   0.00145   0.00065  -1.03076
   D41        0.13304  -0.00002  -0.00577  -0.00632  -0.01209   0.12095
   D42       -3.04590  -0.00003  -0.00561  -0.00716  -0.01276  -3.05866
   D43       -1.98431  -0.00002  -0.00586  -0.00636  -0.01221  -1.99652
   D44        1.11993  -0.00003  -0.00569  -0.00719  -0.01288   1.10705
   D45        2.26482  -0.00001  -0.00589  -0.00639  -0.01228   2.25254
   D46       -0.91413  -0.00002  -0.00572  -0.00722  -0.01295  -0.92707
   D47        3.10785  -0.00002   0.00117  -0.00111   0.00006   3.10791
   D48        0.02461   0.00002  -0.00102   0.00010  -0.00091   0.02370
   D49       -0.00146  -0.00001   0.00101  -0.00038   0.00063  -0.00083
   D50       -3.08470   0.00003  -0.00117   0.00083  -0.00034  -3.08504
   D51       -3.10673   0.00003  -0.00085   0.00145   0.00060  -3.10613
   D52        0.01393   0.00002  -0.00064   0.00091   0.00027   0.01420
   D53        0.00590   0.00002  -0.00073   0.00080   0.00007   0.00597
   D54        3.12655   0.00001  -0.00052   0.00026  -0.00026   3.12630
   D55       -0.00357   0.00000  -0.00094  -0.00018  -0.00112  -0.00469
   D56       -3.03284   0.00006   0.00198   0.00624   0.00824  -3.02460
   D57        3.08498  -0.00004   0.00105  -0.00128  -0.00024   3.08474
   D58        0.05570   0.00002   0.00397   0.00513   0.00912   0.06482
   D59       -0.00840  -0.00002   0.00016  -0.00094  -0.00078  -0.00917
   D60        3.09958   0.00000  -0.00013  -0.00063  -0.00075   3.09883
   D61       -3.12899  -0.00001  -0.00005  -0.00041  -0.00046  -3.12945
   D62       -0.02102   0.00001  -0.00034  -0.00009  -0.00043  -0.02145
   D63        0.00731   0.00001   0.00047   0.00069   0.00115   0.00847
   D64        3.02257  -0.00006  -0.00270  -0.00648  -0.00916   3.01341
   D65       -3.10056  -0.00001   0.00076   0.00037   0.00112  -3.09943
   D66       -0.08530  -0.00008  -0.00240  -0.00680  -0.00919  -0.09449
   D67       -2.18173   0.00002  -0.00008   0.00194   0.00186  -2.17987
   D68        0.99958   0.00003   0.00048   0.00211   0.00260   1.00218
   D69        2.64652   0.00009  -0.00124   0.00227   0.00103   2.64755
   D70       -0.63676  -0.00008   0.00059   0.00110   0.00169  -0.63506
   D71        1.10112   0.00010   0.00350   0.00995   0.01345   1.11457
   D72       -2.00075   0.00010   0.00407   0.01012   0.01419  -1.98656
   D73       -0.35381   0.00017   0.00235   0.01029   0.01262  -0.34119
   D74        2.64610  -0.00001   0.00417   0.00911   0.01328   2.65938
   D75       -1.05443  -0.00001   0.00086   0.00062   0.00148  -1.05295
   D76        3.09854   0.00000   0.00078   0.00074   0.00152   3.10006
   D77        1.07630  -0.00001   0.00086   0.00065   0.00151   1.07781
   D78        1.05477   0.00000   0.00074   0.00057   0.00132   1.05609
   D79       -1.07545   0.00000   0.00066   0.00069   0.00135  -1.07409
   D80       -3.09768   0.00000   0.00074   0.00060   0.00134  -3.09634
   D81        3.13986   0.00000   0.00078   0.00074   0.00152   3.14138
   D82        1.00964   0.00001   0.00069   0.00086   0.00155   1.01120
   D83       -1.01259   0.00001   0.00077   0.00077   0.00154  -1.01105
   D84       -0.10485   0.00002   0.00200   0.00426   0.00626  -0.09860
   D85        3.04597   0.00000   0.00182   0.00396   0.00578   3.05176
   D86        2.02116   0.00005   0.00195   0.00427   0.00621   2.02737
   D87       -1.11120   0.00003   0.00177   0.00397   0.00574  -1.10546
   D88       -2.23255   0.00001   0.00206   0.00418   0.00624  -2.22631
   D89        0.91827   0.00000   0.00188   0.00388   0.00576   0.92404
   D90       -3.13639   0.00003  -0.00066   0.00063  -0.00003  -3.13642
   D91       -0.00862  -0.00001   0.00017   0.00019   0.00036  -0.00826
   D92       -0.00284   0.00005  -0.00050   0.00088   0.00038  -0.00245
   D93        3.12493   0.00001   0.00033   0.00045   0.00078   3.12571
   D94        3.13482  -0.00003   0.00054  -0.00020   0.00034   3.13516
   D95        0.00401   0.00000  -0.00022  -0.00025  -0.00047   0.00354
   D96        0.00026  -0.00004   0.00041  -0.00042  -0.00002   0.00024
   D97       -3.13055  -0.00002  -0.00036  -0.00048  -0.00083  -3.13138
   D98        0.00445  -0.00004   0.00042  -0.00104  -0.00062   0.00383
   D99        3.09479   0.00000  -0.00012   0.00174   0.00162   3.09641
   D100      -3.12459   0.00000  -0.00034  -0.00064  -0.00098  -3.12557
   D101      -0.03424   0.00004  -0.00088   0.00214   0.00126  -0.03298
   D102       0.00252   0.00002  -0.00016  -0.00021  -0.00037   0.00215
   D103      -3.12242  -0.00001   0.00070  -0.00042   0.00028  -3.12214
   D104       3.13331  -0.00001   0.00060  -0.00015   0.00045   3.13376
   D105       0.00837  -0.00003   0.00146  -0.00036   0.00110   0.00947
   D106      -0.00423   0.00001  -0.00016   0.00076   0.00060  -0.00363
   D107      -3.09445  -0.00002   0.00041  -0.00204  -0.00162  -3.09607
   D108       3.12077   0.00004  -0.00102   0.00097  -0.00005   3.12071
   D109       0.03054   0.00000  -0.00045  -0.00183  -0.00227   0.02827
   D110       0.35062  -0.00008   0.00326  -0.00394  -0.00067   0.34995
   D111      -3.01609  -0.00006   0.00057  -0.00692  -0.00635  -3.02244
   D112       1.86617   0.00000   0.00335  -0.00331   0.00005   1.86622
   D113      -2.92970  -0.00018   0.00453  -0.00447   0.00006  -2.92963
   D114      -1.33099   0.00014   0.00429  -0.00193   0.00235  -1.32864
   D115      -2.85175  -0.00004   0.00260  -0.00064   0.00197  -2.84978
   D116       0.06472  -0.00001  -0.00009  -0.00362  -0.00371   0.06101
   D117      -1.33621   0.00005   0.00269  -0.00001   0.00269  -1.33352
   D118       0.15111  -0.00013   0.00387  -0.00116   0.00270   0.15382
   D119       1.74982   0.00018   0.00363   0.00137   0.00499   1.75481
   D120       0.40200  -0.00007   0.00007  -0.00242  -0.00232   0.39968
   D121      -1.84290  -0.00013  -0.00153  -0.00258  -0.00409  -1.84699
   D122       0.25450   0.00005   0.00368   0.00233   0.00601   0.26051
   D123      -2.66487   0.00003   0.00634   0.00533   0.01167  -2.65320
   D124      -1.28031  -0.00005   0.00377   0.00182   0.00559  -1.27472
   D125      -2.75232   0.00015   0.00234   0.00286   0.00522  -2.74710
   D126       1.94278  -0.00015   0.00256   0.00038   0.00295   1.94573
   D127      -1.90363   0.00002   0.00124   0.00089   0.00212  -1.90151
   D128       1.46019   0.00000   0.00389   0.00389   0.00778   1.46796
   D129       2.84474  -0.00008   0.00133   0.00038   0.00169   2.84644
   D130       1.37273   0.00012  -0.00010   0.00142   0.00133   1.37406
   D131      -0.21535  -0.00018   0.00012  -0.00106  -0.00095  -0.21630
   D132       0.87382   0.00016  -0.00016   0.00443   0.00427   0.87809
   D133      -2.28055   0.00013  -0.00062   0.00364   0.00302  -2.27753
   D134       0.10976   0.00000   0.00031  -0.00165  -0.00134   0.10842
   D135      -3.10449  -0.00002   0.00096  -0.00009   0.00086  -3.10363
   D136      -3.01967   0.00002   0.00074  -0.00090  -0.00016  -3.01983
   D137       0.04926   0.00001   0.00139   0.00066   0.00205   0.05131
   D138      -1.13578   0.00002   0.00000   0.00062   0.00063  -1.13515
   D139       0.90630   0.00002   0.00002   0.00059   0.00061   0.90691
   D140       3.03577   0.00000   0.00015   0.00056   0.00072   3.03649
   D141       1.99364   0.00000  -0.00043  -0.00013  -0.00057   1.99307
   D142      -2.24747   0.00000  -0.00042  -0.00016  -0.00058  -2.24805
   D143      -0.11800  -0.00002  -0.00029  -0.00019  -0.00047  -0.11848
   D144       3.08083  -0.00010  -0.00250  -0.00401  -0.00651   3.07432
   D145       1.34496   0.00006  -0.00246  -0.00238  -0.00482   1.34014
   D146      -1.61987   0.00010  -0.00209  -0.00405  -0.00612  -1.62599
   D147      -0.21372  -0.00009  -0.00050  -0.00320  -0.00370  -0.21742
   D148      -1.59944   0.00001  -0.00106   0.00100  -0.00007  -1.59951
   D149       0.42728  -0.00002  -0.00113   0.00044  -0.00069   0.42659
   D150       2.50061   0.00002  -0.00130   0.00081  -0.00050   2.50011
   D151       1.61465   0.00003  -0.00171  -0.00054  -0.00226   1.61239
   D152      -2.64182   0.00000  -0.00178  -0.00110  -0.00288  -2.64469
   D153      -0.56848   0.00003  -0.00195  -0.00074  -0.00269  -0.57117
   D154       0.71847  -0.00001  -0.00045  -0.00354  -0.00400   0.71448
   D155      -2.47797  -0.00001  -0.00068  -0.00321  -0.00389  -2.48186
   D156      -1.35546   0.00001  -0.00052  -0.00284  -0.00336  -1.35883
   D157       1.73128   0.00002  -0.00074  -0.00251  -0.00326   1.72802
   D158       2.88431  -0.00002  -0.00013  -0.00320  -0.00333   2.88097
   D159      -0.31214  -0.00001  -0.00035  -0.00287  -0.00323  -0.31537
   D160       0.95624   0.00014  -0.00016   0.00468   0.00452   0.96076
   D161      -2.12641   0.00014   0.00006   0.00433   0.00438  -2.12203
   D162       0.02527   0.00001   0.00260   0.00132   0.00392   0.02919
   D163      -2.94736   0.00001   0.00122  -0.00039   0.00083  -2.94653
   D164       3.11099   0.00001   0.00240   0.00162   0.00403   3.11502
   D165       0.13836   0.00001   0.00102  -0.00008   0.00094   0.13929
   D166      -2.58481   0.00000  -0.00044  -0.00077  -0.00119  -2.58600
   D167       0.54124   0.00001  -0.00117  -0.00107  -0.00223   0.53901
   D168      -1.12098  -0.00010   0.00088  -0.00132  -0.00043  -1.12142
   D169       2.17199   0.00006  -0.00122  -0.00039  -0.00160   2.17039
   D170      -3.05716  -0.00001  -0.00673  -0.00370  -0.01043  -3.06759
   D171      -0.98478   0.00000  -0.00630  -0.00357  -0.00987  -0.99465
   D172       1.13809   0.00001  -0.00592  -0.00304  -0.00896   1.12914
   D173       0.25227   0.00000  -0.00811  -0.00536  -0.01347   0.23880
   D174       2.32465   0.00001  -0.00768  -0.00523  -0.01291   2.31174
   D175      -1.83566   0.00002  -0.00730  -0.00470  -0.01200  -1.84766
   D176       1.06932   0.00000   0.00101  -0.00223  -0.00122   1.06810
   D177       3.11715   0.00003   0.00071  -0.00190  -0.00119   3.11596
   D178      -1.05405   0.00000   0.00090  -0.00259  -0.00169  -1.05575
   D179      -0.93686  -0.00001   0.00096  -0.00239  -0.00142  -0.93829
   D180       1.11097   0.00002   0.00066  -0.00206  -0.00139   1.10958
   D181      -3.06023  -0.00001   0.00085  -0.00275  -0.00190  -3.06213
   D182      -3.04840  -0.00002   0.00104  -0.00252  -0.00148  -3.04987
   D183      -1.00056   0.00001   0.00074  -0.00219  -0.00145  -1.00201
   D184       1.11142  -0.00002   0.00092  -0.00288  -0.00195   1.10946
   D185      -3.08347   0.00001  -0.00163   0.00539   0.00376  -3.07971
   D186      -0.99478   0.00000  -0.00161   0.00518   0.00357  -0.99121
   D187       1.10509   0.00001  -0.00155   0.00524   0.00370   1.10879
   D188      -1.06997   0.00002  -0.00158   0.00555   0.00397  -1.06600
   D189       1.01872   0.00001  -0.00156   0.00534   0.00378   1.02250
   D190       3.11858   0.00002  -0.00150   0.00541   0.00391   3.12250
   D191       1.02631   0.00002  -0.00153   0.00560   0.00407   1.03038
   D192       3.11500   0.00001  -0.00151   0.00539   0.00388   3.11888
   D193      -1.06832   0.00002  -0.00144   0.00545   0.00401  -1.06431
   D194      -2.42986   0.00002  -0.00257   0.00099  -0.00157  -2.43143
   D195       0.73648   0.00000  -0.00169   0.00096  -0.00072   0.73576
   D196       1.70400   0.00003  -0.00285   0.00044  -0.00242   1.70158
   D197      -1.41285   0.00001  -0.00197   0.00040  -0.00157  -1.41442
   D198      -0.28357   0.00000  -0.00248   0.00032  -0.00215  -0.28573
   D199       2.88277  -0.00002  -0.00159   0.00029  -0.00130   2.88146
   D200       3.11268  -0.00005  -0.00136  -0.00335  -0.00471   3.10797
   D201      -0.05421  -0.00003  -0.00226  -0.00333  -0.00559  -0.05981
   D202      -3.05040   0.00012   0.00500   0.00334   0.00835  -3.04205
   D203      -1.32361  -0.00004   0.00514   0.00175   0.00689  -1.31672
   D204       1.63996  -0.00007   0.00473   0.00342   0.00815   1.64811
   D205       0.22476   0.00007   0.00346   0.00229   0.00574   0.23050
   D206      -0.01564   0.00000  -0.00087  -0.00066  -0.00153  -0.01718
   D207       3.01566   0.00007  -0.00094   0.00192   0.00098   3.01664
   D208      -3.13244   0.00000   0.00001  -0.00068  -0.00067  -3.13311
   D209      -0.10113   0.00006  -0.00006   0.00191   0.00184  -0.09929
         Item               Value     Threshold  Converged?
 Maximum Force            0.000319     0.000450     YES
 RMS     Force            0.000067     0.000300     YES
 Maximum Displacement     0.062935     0.001800     NO 
 RMS     Displacement     0.012001     0.001200     NO 
 Predicted change in Energy=-1.435885D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.951018    0.858923    1.099926
      2          6           0       -6.213501   -0.168561   -0.020812
      3          6           0       -5.149398   -1.280782   -0.093217
      4          6           0       -3.789293   -0.816877   -0.603889
      5          8           0       -3.595138    0.271115   -1.201666
      6          8           0       -2.800530   -1.717859   -0.379615
      7          6           0       -3.139378    3.850272   -2.487498
      8          6           0       -1.807069    3.959007   -3.261273
      9          6           0       -0.760600    3.016977   -2.729756
     10          6           0       -0.828930    2.011935   -1.778649
     11          7           0        0.567059    2.988885   -3.196624
     12          6           0        1.248108    1.990831   -2.541015
     13          7           0        0.424982    1.390129   -1.672836
     14          6           0        3.925559    4.286456    1.789450
     15          6           0        4.330982    2.921533    2.384122
     16          6           0        3.575215    1.768388    1.778750
     17          6           0        2.527067    1.706241    0.873437
     18          7           0        3.856620    0.427713    2.093579
     19          6           0        2.998463   -0.384163    1.392186
     20          7           0        2.185393    0.369150    0.643669
     21          1           0       -4.995894    1.373666    0.937452
     22          1           0       -5.923597    0.371232    2.085659
     23          1           0       -6.742037    1.619053    1.127359
     24          1           0       -7.196234   -0.636178    0.134435
     25          1           0       -6.250775    0.350551   -0.986723
     26          1           0       -5.003455   -1.759290    0.884625
     27          1           0       -5.481082   -2.079643   -0.774192
     28          1           0       -3.529909    2.826315   -2.504580
     29          1           0       -3.889774    4.512090   -2.934809
     30          1           0       -3.009586    4.143653   -1.438561
     31          1           0       -1.988650    3.741467   -4.325132
     32          1           0       -1.437751    4.994958   -3.213462
     33          1           0       -1.678958    1.666775   -1.211823
     34          1           0        0.950395    3.592663   -3.912809
     35          1           0        2.273756    1.715110   -2.723299
     36          1           0        4.116984    4.321568    0.710023
     37          1           0        2.861630    4.492608    1.958104
     38          1           0        4.501289    5.090319    2.261079
     39          1           0        4.164784    2.939369    3.471933
     40          1           0        5.411115    2.769893    2.237578
     41          1           0        1.998660    2.509618    0.390463
     42          1           0        4.569853    0.113791    2.739605
     43          1           0        2.971128   -1.459507    1.447874
     44          8           0       -0.653436   -1.220978   -1.508722
     45          1           0       -0.862484   -0.755254   -2.343530
     46          1           0       -1.852501   -1.465243   -0.846928
     47          6           0        3.310177   -1.925884   -1.952641
     48          8           0        2.533068   -0.933228   -2.050095
     49          7           0        2.831667   -3.197072   -1.748168
     50          6           0        1.402931   -3.504704   -1.762936
     51          6           0        0.718802   -3.432261   -0.392340
     52          8           0        0.994258   -2.498437    0.439638
     53          7           0       -0.225689   -4.368817   -0.159358
     54          1           0        0.883251   -2.746004   -2.361397
     55          1           0        1.252493   -4.487474   -2.224560
     56          1           0        3.491931   -3.957833   -1.642950
     57          1           0       -0.399132   -5.060713   -0.880046
     58          6           0       -1.157951   -4.332441    0.984099
     59          1           0       -1.759710   -5.245286    0.971582
     60          1           0       -0.599510   -4.295508    1.925437
     61          1           0       -1.819569   -3.462814    0.903551
     62          6           0        4.816169   -1.776219   -2.073406
     63          1           0        5.061533   -1.449043   -3.090578
     64          1           0        5.157192   -0.993780   -1.387625
     65          1           0        5.362283   -2.702007   -1.863960
     66          6           0       -1.706218    0.609863    4.628261
     67          1           0       -1.658089   -0.409214    5.043473
     68          1           0       -2.548571    1.095836    5.138204
     69          6           0       -2.030361    0.570948    3.114689
     70          1           0       -3.011070    0.098810    2.952258
     71          1           0       -2.101609    1.588781    2.717672
     72          8           0       -0.695670    0.298547    1.101194
     73          6           0       -1.025863   -0.166768    2.235586
     74          7           0       -0.515454   -1.348538    2.680885
     75          1           0       -0.781661   -1.725206    3.579830
     76          1           0        0.070538   -1.895849    2.044657
     77          6           0       -0.404785    1.372751    4.954492
     78          1           0       -0.465522    2.410253    4.600690
     79          1           0       -0.225209    1.396039    6.036362
     80          1           0        0.466345    0.904480    4.476864
     81         29           0        0.695865   -0.285837   -0.518244
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0982185      0.0755374      0.0710295
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5103.7860713341 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33587 LenP2D=  121710.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996    0.002875   -0.000749   -0.000010 Ang=   0.34 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48890511     A.U. after   16 cycles
            NFock= 16  Conv=0.38D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33587 LenP2D=  121710.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000029973    0.000055745   -0.000026586
      3        6           0.000012939   -0.000059280   -0.000025175
      4        6           0.000211217   -0.000131336   -0.000022367
      5        8           0.000016634    0.000058234    0.000014633
      6        8           0.000216468    0.000274164    0.000127521
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000045548   -0.000059472   -0.000034434
      9        6           0.000201955    0.000215549    0.000080799
     10        6          -0.000039120   -0.000254017    0.000209591
     11        7          -0.000079130   -0.000002094   -0.000127564
     12        6           0.000054861   -0.000022960   -0.000254907
     13        7          -0.000214786   -0.000299317    0.000145264
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000010371   -0.000003603    0.000043526
     16        6           0.000146084   -0.000090582    0.000017857
     17        6          -0.000173942   -0.000045080   -0.000147574
     18        7          -0.000089952    0.000008438   -0.000080407
     19        6          -0.000011961   -0.000007161    0.000207554
     20        7           0.000067501    0.000074948   -0.000063435
     21        1          -0.000029074   -0.000014110   -0.000024142
     22        1           0.000012095   -0.000009153   -0.000021548
     23        1          -0.000025073   -0.000005199    0.000022368
     24        1          -0.000017682   -0.000027433   -0.000012381
     25        1           0.000019409   -0.000017290    0.000001795
     26        1          -0.000023223    0.000000667    0.000018180
     27        1          -0.000075283    0.000057076    0.000019204
     28        1          -0.000033953    0.000031787    0.000053946
     29        1          -0.000003056   -0.000007448    0.000015748
     30        1           0.000023965    0.000018049    0.000013749
     31        1          -0.000026202    0.000002598   -0.000010603
     32        1          -0.000011158    0.000003670    0.000013571
     33        1           0.000112465    0.000070282   -0.000023455
     34        1          -0.000001899   -0.000004564    0.000024271
     35        1          -0.000045016   -0.000000585    0.000070903
     36        1          -0.000016952   -0.000026768   -0.000019432
     37        1           0.000030066   -0.000022793   -0.000007716
     38        1           0.000010499    0.000017551   -0.000022737
     39        1          -0.000006998    0.000036806   -0.000019731
     40        1          -0.000016413   -0.000008009   -0.000031388
     41        1           0.000024739    0.000014430    0.000042226
     42        1           0.000035795    0.000016303    0.000010897
     43        1          -0.000019542   -0.000023269   -0.000043045
     44        8          -0.000071952    0.000249843   -0.000212974
     45        1           0.000013730   -0.000056614   -0.000057632
     46        1          -0.000165847   -0.000224141   -0.000124055
     47        6           0.000044335   -0.000158526    0.000045772
     48        8          -0.000108925    0.000130746   -0.000047140
     49        7          -0.000061923    0.000129794    0.000040153
     50        6          -0.000004421   -0.000013732   -0.000093746
     51        6           0.000259150    0.000266599    0.000190559
     52        8          -0.000190947   -0.000082813   -0.000430795
     53        7          -0.000207987   -0.000120319    0.000017467
     54        1           0.000018842   -0.000056044   -0.000016428
     55        1          -0.000028668    0.000006644    0.000025903
     56        1          -0.000013387   -0.000026917   -0.000068083
     57        1           0.000033849   -0.000067782   -0.000021597
     58        6           0.000078535    0.000018216    0.000019687
     59        1          -0.000022221    0.000008545    0.000002630
     60        1          -0.000002327   -0.000026379   -0.000008604
     61        1           0.000020527    0.000051252    0.000003827
     62        6          -0.000045997    0.000035676    0.000032961
     63        1           0.000000320   -0.000007702    0.000005466
     64        1           0.000024105   -0.000004322    0.000008835
     65        1           0.000020491   -0.000003121    0.000009349
     66        6          -0.000013135   -0.000016956   -0.000185347
     67        1          -0.000017313    0.000026829    0.000022573
     68        1           0.000017106   -0.000028505   -0.000014025
     69        6          -0.000005572   -0.000114868    0.000012705
     70        1          -0.000061168    0.000030269    0.000059974
     71        1          -0.000035582   -0.000000874   -0.000022628
     72        8           0.000132080   -0.000313914    0.000129420
     73        6          -0.000003496    0.000058215   -0.000000598
     74        7           0.000026456    0.000117151   -0.000055197
     75        1           0.000022456    0.000025854    0.000027385
     76        1          -0.000038424   -0.000014605    0.000029034
     77        6           0.000031035   -0.000010941    0.000022820
     78        1          -0.000014340    0.000010237    0.000021452
     79        1          -0.000000575    0.000004693    0.000030765
     80        1          -0.000007364   -0.000011471   -0.000027276
     81       29           0.000204203    0.000383485    0.000468083
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000468083 RMS     0.000097800

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000326241 RMS     0.000060878
 Search for a local minimum.
 Step number  32 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
                                                     32
 DE= -1.31D-05 DEPred=-1.44D-05 R= 9.15D-01
 TightC=F SS=  1.41D+00  RLast= 7.39D-02 DXNew= 1.5461D+00 2.2183D-01
 Trust test= 9.15D-01 RLast= 7.39D-02 DXMaxT set to 9.19D-01
 ITU=  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00066   0.00207   0.00230   0.00231   0.00232
     Eigenvalues ---    0.00239   0.00251   0.00257   0.00342   0.00464
     Eigenvalues ---    0.00510   0.00549   0.00564   0.00734   0.00747
     Eigenvalues ---    0.00849   0.00978   0.01091   0.01156   0.01213
     Eigenvalues ---    0.01295   0.01393   0.01409   0.01459   0.01574
     Eigenvalues ---    0.01612   0.01774   0.01820   0.01826   0.01867
     Eigenvalues ---    0.01935   0.01970   0.02023   0.02032   0.02131
     Eigenvalues ---    0.02239   0.02263   0.02292   0.02345   0.02448
     Eigenvalues ---    0.02520   0.02565   0.02790   0.02823   0.03158
     Eigenvalues ---    0.03336   0.03376   0.03535   0.03703   0.03841
     Eigenvalues ---    0.03961   0.03991   0.04142   0.04339   0.04619
     Eigenvalues ---    0.04711   0.04742   0.04806   0.05081   0.05192
     Eigenvalues ---    0.05232   0.05338   0.05386   0.05389   0.05418
     Eigenvalues ---    0.05432   0.05448   0.05475   0.05480   0.05520
     Eigenvalues ---    0.05530   0.05566   0.06240   0.06591   0.06905
     Eigenvalues ---    0.07231   0.07446   0.07489   0.07611   0.07768
     Eigenvalues ---    0.08371   0.08382   0.08448   0.09122   0.09319
     Eigenvalues ---    0.09436   0.09625   0.09824   0.09926   0.10031
     Eigenvalues ---    0.10248   0.10597   0.10690   0.11382   0.12227
     Eigenvalues ---    0.12294   0.12553   0.12690   0.12908   0.12963
     Eigenvalues ---    0.13390   0.13540   0.13836   0.14975   0.15258
     Eigenvalues ---    0.15862   0.15895   0.15947   0.15973   0.15981
     Eigenvalues ---    0.15986   0.15996   0.15997   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16005   0.16005   0.16006   0.16009   0.16012
     Eigenvalues ---    0.16017   0.16037   0.16053   0.16080   0.16109
     Eigenvalues ---    0.16113   0.16241   0.16385   0.16714   0.18794
     Eigenvalues ---    0.20354   0.21628   0.21795   0.21947   0.21969
     Eigenvalues ---    0.22088   0.22269   0.22389   0.22769   0.22885
     Eigenvalues ---    0.23034   0.23206   0.23564   0.23846   0.24300
     Eigenvalues ---    0.24660   0.24819   0.24965   0.25073   0.25775
     Eigenvalues ---    0.25915   0.26682   0.27959   0.28127   0.28177
     Eigenvalues ---    0.28196   0.28264   0.28318   0.28406   0.29786
     Eigenvalues ---    0.30169   0.30712   0.31206   0.31714   0.31815
     Eigenvalues ---    0.33526   0.33599   0.33614   0.33625   0.33634
     Eigenvalues ---    0.33637   0.33644   0.33696   0.33754   0.33831
     Eigenvalues ---    0.33901   0.33913   0.33933   0.33952   0.33968
     Eigenvalues ---    0.33982   0.34011   0.34026   0.34036   0.34048
     Eigenvalues ---    0.34076   0.34106   0.34116   0.34159   0.34177
     Eigenvalues ---    0.34185   0.34200   0.34230   0.34277   0.34283
     Eigenvalues ---    0.34348   0.34413   0.35141   0.35307   0.36274
     Eigenvalues ---    0.36318   0.36386   0.36587   0.39545   0.39621
     Eigenvalues ---    0.42542   0.42654   0.43452   0.45295   0.45432
     Eigenvalues ---    0.45565   0.45607   0.45619   0.45812   0.45933
     Eigenvalues ---    0.49234   0.49389   0.49479   0.49846   0.52189
     Eigenvalues ---    0.53080   0.55125   0.55186   0.55520   0.57065
     Eigenvalues ---    0.72433   0.74432   0.75648   0.799521000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30   29   28
 RFO step:  Lambda=-4.24769812D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.49896   -0.36817   -0.18100   -0.02251    0.07273
 Iteration  1 RMS(Cart)=  0.00748731 RMS(Int)=  0.00001396
 Iteration  2 RMS(Cart)=  0.00004246 RMS(Int)=  0.00000629
 Iteration  3 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000629
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00002   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296  -0.00001   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00004   0.00000   0.00000   0.00000   1.76856
    X7        4.76000  -0.00003   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00004   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00008   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00004   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248  -0.00002   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564  -0.00006   0.00000   0.00000   0.00000   4.71564
    R1        2.91574   0.00004  -0.00001   0.00006   0.00005   2.91579
    R2        2.07321   0.00003   0.00002  -0.00002   0.00001   2.07322
    R3        2.07892  -0.00002  -0.00002  -0.00001  -0.00003   2.07890
    R4        2.07376  -0.00001   0.00000   0.00000  -0.00001   2.07376
    R5        2.91201  -0.00002   0.00017  -0.00018   0.00000   2.91201
    R6        2.07744  -0.00003  -0.00002  -0.00004  -0.00005   2.07738
    R7        2.07341   0.00001   0.00001   0.00002   0.00003   2.07344
    R8        2.88199  -0.00011  -0.00004  -0.00008  -0.00012   2.88187
    R9        2.07564   0.00002   0.00003   0.00010   0.00012   2.07577
   R10        2.08035  -0.00001  -0.00004  -0.00003  -0.00007   2.08028
   R11        2.37442  -0.00004  -0.00019   0.00002  -0.00018   2.37424
   R12        2.56315   0.00010   0.00026   0.00017   0.00043   2.56358
   R13        5.92322   0.00005   0.01446   0.00949   0.02397   5.94719
   R14        2.05360   0.00033  -0.00112   0.00147   0.00035   2.05395
   R15        2.91875   0.00002  -0.00014   0.00006  -0.00009   2.91866
   R16        2.07121   0.00000  -0.00003   0.00001  -0.00002   2.07119
   R17        2.07111   0.00000  -0.00001  -0.00002  -0.00003   2.07109
   R18        2.07284   0.00001   0.00002   0.00004   0.00006   2.07290
   R19        2.84404  -0.00001  -0.00015   0.00011  -0.00004   2.84399
   R20        2.08050   0.00001   0.00000   0.00001   0.00001   2.08051
   R21        2.08031   0.00001   0.00005   0.00001   0.00006   2.08037
   R22        2.61806  -0.00009  -0.00001  -0.00010  -0.00010   2.61796
   R23        2.66004   0.00013  -0.00010   0.00011   0.00000   2.66005
   R24        2.65245   0.00013  -0.00011   0.00031   0.00020   2.65265
   R25        2.03791   0.00011  -0.00012   0.00008  -0.00004   2.03786
   R26        2.59778  -0.00003  -0.00008   0.00000  -0.00008   2.59770
   R27        1.91266  -0.00001   0.00000  -0.00001   0.00000   1.91265
   R28        2.52977   0.00006   0.00010   0.00005   0.00015   2.52993
   R29        2.03635   0.00002   0.00002   0.00004   0.00006   2.03642
   R30        3.87984   0.00029  -0.00128   0.00174   0.00046   3.88030
   R31        2.91595   0.00001   0.00011  -0.00007   0.00003   2.91598
   R32        2.07271   0.00003   0.00001   0.00004   0.00005   2.07276
   R33        2.07258   0.00003   0.00001   0.00002   0.00002   2.07260
   R34        2.07017  -0.00003  -0.00003  -0.00002  -0.00005   2.07012
   R35        2.84553   0.00003  -0.00001   0.00004   0.00003   2.84556
   R36        2.07979  -0.00001  -0.00001   0.00000  -0.00001   2.07978
   R37        2.07969   0.00002   0.00001   0.00003   0.00004   2.07973
   R38        2.61989  -0.00002   0.00000  -0.00003  -0.00003   2.61986
   R39        2.65620   0.00003  -0.00002   0.00000  -0.00002   2.65618
   R40        2.64382   0.00008   0.00001   0.00006   0.00007   2.64389
   R41        2.03345  -0.00001   0.00002  -0.00006  -0.00003   2.03341
   R42        2.59624  -0.00005   0.00004  -0.00005  -0.00001   2.59623
   R43        1.91283  -0.00001   0.00000   0.00000   0.00000   1.91283
   R44        2.52746   0.00003   0.00003   0.00004   0.00007   2.52753
   R45        2.03548  -0.00001  -0.00004  -0.00002  -0.00006   2.03543
   R46        3.77839   0.00003   0.00014  -0.00035  -0.00021   3.77817
   R47        1.84914   0.00009   0.00004   0.00003   0.00007   1.84920
   R48        2.62896   0.00007   0.00224  -0.00180   0.00044   2.62940
   R49        3.62323   0.00029   0.00011   0.00060   0.00071   3.62394
   R50        2.38941  -0.00011   0.00001  -0.00014  -0.00013   2.38928
   R51        2.59568   0.00002   0.00009   0.00004   0.00014   2.59581
   R52        2.86902   0.00000  -0.00003   0.00005   0.00002   2.86904
   R53        4.68294   0.00006   0.00278   0.00185   0.00462   4.68756
   R54        2.76194   0.00004  -0.00008   0.00000  -0.00008   2.76186
   R55        1.91393   0.00000   0.00001  -0.00003  -0.00002   1.91391
   R56        2.89801   0.00008  -0.00003   0.00029   0.00026   2.89827
   R57        2.07341   0.00006   0.00006  -0.00006   0.00000   2.07341
   R58        2.07144  -0.00002   0.00002  -0.00006  -0.00004   2.07140
   R59        2.42010  -0.00003   0.00017   0.00005   0.00022   2.42032
   R60        2.55182  -0.00016  -0.00031  -0.00036  -0.00067   2.55115
   R61        4.59097   0.00003  -0.00070  -0.00593  -0.00662   4.58435
   R62        1.91618   0.00000  -0.00001   0.00003   0.00002   1.91620
   R63        2.78882   0.00007   0.00011   0.00015   0.00026   2.78908
   R64        2.06626  -0.00001  -0.00003  -0.00001  -0.00003   2.06622
   R65        2.06952  -0.00001   0.00010  -0.00001   0.00009   2.06961
   R66        2.07050  -0.00003  -0.00010  -0.00007  -0.00016   2.07034
   R67        2.07172   0.00000   0.00001  -0.00001   0.00000   2.07172
   R68        2.06906   0.00000  -0.00001   0.00001   0.00000   2.06906
   R69        2.06940  -0.00001   0.00000  -0.00002  -0.00002   2.06937
   R70        2.08148   0.00003   0.00003   0.00001   0.00004   2.08152
   R71        2.07506   0.00001  -0.00001   0.00001   0.00000   2.07506
   R72        2.92602  -0.00013  -0.00016   0.00000  -0.00016   2.92586
   R73        2.91665   0.00001   0.00004   0.00002   0.00007   2.91671
   R74        2.07963  -0.00006  -0.00002  -0.00010  -0.00012   2.07952
   R75        2.06896   0.00000   0.00012  -0.00004   0.00008   2.06904
   R76        2.88210  -0.00008   0.00006  -0.00004   0.00002   2.88213
   R77        2.39957  -0.00004   0.00003   0.00000   0.00003   2.39960
   R78        4.18328   0.00008   0.00311   0.00023   0.00334   4.18662
   R79        2.57405   0.00012   0.00004   0.00011   0.00015   2.57420
   R80        1.90932   0.00004   0.00003   0.00001   0.00004   1.90937
   R81        1.93429  -0.00001   0.00008  -0.00004   0.00004   1.93433
   R82        2.07464  -0.00001  -0.00008  -0.00002  -0.00010   2.07453
   R83        2.07288   0.00003   0.00003   0.00005   0.00008   2.07296
   R84        2.07549   0.00002   0.00001   0.00002   0.00003   2.07552
    A1        1.93155  -0.00004  -0.00001  -0.00021  -0.00022   1.93132
    A2        1.93892  -0.00002   0.00001  -0.00011  -0.00009   1.93883
    A3        1.93564   0.00005   0.00001   0.00023   0.00024   1.93588
    A4        1.89546   0.00002  -0.00007   0.00009   0.00003   1.89549
    A5        1.88205  -0.00001   0.00002   0.00002   0.00004   1.88209
    A6        1.87825  -0.00001   0.00003  -0.00003   0.00001   1.87826
    A7        1.97937  -0.00015   0.00013  -0.00058  -0.00045   1.97892
    A8        1.91002   0.00006   0.00003   0.00018   0.00020   1.91023
    A9        1.90727   0.00002  -0.00007   0.00004  -0.00003   1.90724
   A10        1.89328   0.00005   0.00001   0.00016   0.00018   1.89345
   A11        1.90031   0.00006  -0.00005   0.00024   0.00020   1.90050
   A12        1.87046  -0.00003  -0.00006  -0.00003  -0.00008   1.87038
   A13        1.99547  -0.00012  -0.00014  -0.00009  -0.00021   1.99526
   A14        1.94374   0.00003   0.00007  -0.00033  -0.00027   1.94347
   A15        1.92279   0.00011   0.00007   0.00085   0.00091   1.92370
   A16        1.88822   0.00001  -0.00005  -0.00035  -0.00041   1.88781
   A17        1.85699   0.00001   0.00000   0.00018   0.00018   1.85717
   A18        1.84896  -0.00003   0.00006  -0.00025  -0.00019   1.84877
   A19        2.16579   0.00002   0.00002   0.00029   0.00032   2.16611
   A20        1.97436   0.00000  -0.00014  -0.00022  -0.00037   1.97399
   A21        2.14267  -0.00002   0.00015  -0.00008   0.00006   2.14273
   A22        1.59529   0.00011  -0.00049  -0.00061  -0.00110   1.59419
   A23        1.99372  -0.00010   0.00070   0.00003   0.00074   1.99446
   A24        1.94477  -0.00001   0.00010   0.00005   0.00015   1.94492
   A25        1.92157   0.00001  -0.00007   0.00017   0.00010   1.92166
   A26        1.93711   0.00003   0.00002   0.00004   0.00007   1.93718
   A27        1.89002   0.00002   0.00025   0.00010   0.00034   1.89036
   A28        1.88277  -0.00004  -0.00017  -0.00025  -0.00042   1.88235
   A29        1.88577  -0.00002  -0.00013  -0.00012  -0.00025   1.88552
   A30        1.95929  -0.00001  -0.00022   0.00025   0.00003   1.95932
   A31        1.90489   0.00002   0.00014   0.00009   0.00023   1.90512
   A32        1.91121   0.00001  -0.00002   0.00001  -0.00001   1.91120
   A33        1.90951  -0.00002  -0.00006  -0.00031  -0.00038   1.90913
   A34        1.91816   0.00001   0.00014   0.00000   0.00014   1.91831
   A35        1.85797   0.00000   0.00004  -0.00006  -0.00002   1.85795
   A36        2.29460   0.00010  -0.00018   0.00046   0.00028   2.29488
   A37        2.15457  -0.00014   0.00011  -0.00044  -0.00034   2.15424
   A38        1.83355   0.00005   0.00007  -0.00004   0.00002   1.83357
   A39        1.90611  -0.00004  -0.00008   0.00004  -0.00003   1.90608
   A40        2.25480   0.00002   0.00007  -0.00003   0.00004   2.25484
   A41        2.12086   0.00002  -0.00002  -0.00005  -0.00007   2.12079
   A42        1.90031   0.00000   0.00002   0.00009   0.00011   1.90042
   A43        2.18953   0.00000   0.00011  -0.00003   0.00008   2.18961
   A44        2.19313   0.00000  -0.00014  -0.00003  -0.00017   2.19296
   A45        1.90758  -0.00003  -0.00008  -0.00002  -0.00009   1.90749
   A46        2.18540   0.00004   0.00008   0.00019   0.00026   2.18566
   A47        2.18967  -0.00001  -0.00001  -0.00015  -0.00016   2.18951
   A48        1.87718   0.00003   0.00007  -0.00007  -0.00001   1.87717
   A49        2.11985  -0.00007   0.00032  -0.00068  -0.00038   2.11948
   A50        2.27821   0.00004  -0.00101   0.00028  -0.00077   2.27744
   A51        1.94092   0.00002  -0.00006   0.00001  -0.00005   1.94087
   A52        1.94108   0.00003  -0.00001   0.00004   0.00003   1.94110
   A53        1.92313  -0.00001   0.00002  -0.00004  -0.00001   1.92311
   A54        1.89085  -0.00002   0.00001  -0.00001   0.00000   1.89085
   A55        1.88439  -0.00001  -0.00006  -0.00007  -0.00013   1.88426
   A56        1.88145   0.00000   0.00011   0.00006   0.00017   1.88162
   A57        1.97207   0.00010  -0.00005   0.00023   0.00017   1.97225
   A58        1.90382   0.00001   0.00005   0.00011   0.00016   1.90398
   A59        1.90545  -0.00004   0.00003  -0.00014  -0.00011   1.90534
   A60        1.91132  -0.00006  -0.00002  -0.00018  -0.00020   1.91112
   A61        1.91087  -0.00003   0.00001  -0.00005  -0.00004   1.91083
   A62        1.85673   0.00002  -0.00001   0.00002   0.00001   1.85674
   A63        2.31354   0.00013  -0.00003   0.00036   0.00033   2.31387
   A64        2.14112  -0.00012   0.00004  -0.00039  -0.00034   2.14078
   A65        1.82850  -0.00001  -0.00001   0.00003   0.00001   1.82852
   A66        1.91211   0.00001   0.00000   0.00002   0.00002   1.91213
   A67        2.25348  -0.00001   0.00008  -0.00004   0.00003   2.25352
   A68        2.11752   0.00000  -0.00008   0.00002  -0.00006   2.11746
   A69        1.90101   0.00001   0.00005  -0.00004   0.00001   1.90101
   A70        2.18931   0.00001   0.00001   0.00015   0.00017   2.18947
   A71        2.19282  -0.00003  -0.00006  -0.00012  -0.00018   2.19264
   A72        1.90985   0.00002  -0.00006   0.00008   0.00002   1.90987
   A73        2.18881   0.00001  -0.00001   0.00008   0.00007   2.18887
   A74        2.18439  -0.00003   0.00007  -0.00013  -0.00006   2.18432
   A75        1.87330  -0.00004   0.00003  -0.00009  -0.00006   1.87324
   A76        2.20242  -0.00007  -0.00033  -0.00006  -0.00040   2.20201
   A77        2.20632   0.00012   0.00035   0.00023   0.00058   2.20690
   A78        1.88102  -0.00007   0.00277   0.00151   0.00429   1.88531
   A79        1.93792   0.00008  -0.00105  -0.00150  -0.00259   1.93533
   A80        2.03358   0.00003   0.00071  -0.00037   0.00036   2.03394
   A81        1.60211   0.00002  -0.00382  -0.00335  -0.00716   1.59495
   A82        2.12224   0.00004   0.00019  -0.00021  -0.00002   2.12222
   A83        2.12483  -0.00001  -0.00003   0.00017   0.00013   2.12497
   A84        2.03603  -0.00003  -0.00016   0.00005  -0.00011   2.03593
   A85        2.23077   0.00003  -0.00192  -0.00120  -0.00312   2.22765
   A86        2.13393  -0.00003   0.00010  -0.00046  -0.00036   2.13356
   A87        2.07546   0.00000  -0.00007   0.00016   0.00009   2.07554
   A88        2.07171   0.00003   0.00004   0.00034   0.00038   2.07209
   A89        2.00106  -0.00006  -0.00018  -0.00070  -0.00087   2.00019
   A90        1.89966   0.00004  -0.00007  -0.00013  -0.00020   1.89947
   A91        1.90406  -0.00002   0.00023   0.00010   0.00034   1.90439
   A92        1.81679   0.00001  -0.00002   0.00030   0.00028   1.81707
   A93        1.93639   0.00003   0.00001   0.00020   0.00021   1.93660
   A94        1.90208   0.00001   0.00000   0.00027   0.00027   1.90235
   A95        2.11660  -0.00013  -0.00016  -0.00079  -0.00095   2.11565
   A96        2.01912  -0.00002   0.00031   0.00004   0.00035   2.01948
   A97        2.14609   0.00015  -0.00014   0.00076   0.00063   2.14672
   A98        1.96225   0.00018  -0.00030   0.00113   0.00083   1.96308
   A99        2.06038  -0.00009   0.00005  -0.00029  -0.00024   2.06014
   A100       2.16328   0.00016  -0.00004   0.00057   0.00053   2.16381
   A101       2.04818  -0.00007   0.00021  -0.00024  -0.00003   2.04815
   A102       1.89464  -0.00002  -0.00011  -0.00015  -0.00026   1.89438
   A103       1.92272  -0.00002   0.00033  -0.00021   0.00012   1.92284
   A104       1.92203   0.00006  -0.00014   0.00016   0.00002   1.92206
   A105       1.89508   0.00001   0.00013  -0.00001   0.00012   1.89520
   A106       1.90652  -0.00002  -0.00053   0.00006  -0.00046   1.90606
   A107       1.92234  -0.00001   0.00031   0.00014   0.00045   1.92278
   A108       1.90205   0.00001  -0.00004   0.00013   0.00009   1.90214
   A109       1.90666  -0.00004   0.00006  -0.00028  -0.00022   1.90644
   A110       1.97809  -0.00002  -0.00005   0.00001  -0.00004   1.97805
   A111       1.87356   0.00001  -0.00003   0.00002  -0.00001   1.87354
   A112       1.89456   0.00002   0.00001   0.00010   0.00011   1.89467
   A113       1.90607   0.00002   0.00005   0.00002   0.00008   1.90614
   A114       1.84203   0.00002   0.00002   0.00000   0.00002   1.84205
   A115       1.93305  -0.00001   0.00005   0.00015   0.00020   1.93325
   A116       1.91855  -0.00004   0.00008   0.00005   0.00012   1.91867
   A117       1.88020  -0.00004   0.00005  -0.00013  -0.00008   1.88012
   A118       1.90703  -0.00002   0.00008  -0.00024  -0.00016   1.90687
   A119       1.97747   0.00009  -0.00026   0.00015  -0.00011   1.97736
   A120       1.91943  -0.00004   0.00031  -0.00018   0.00013   1.91956
   A121       1.92275   0.00002  -0.00012   0.00010  -0.00002   1.92272
   A122       2.02387   0.00001  -0.00007  -0.00021  -0.00028   2.02359
   A123       1.86224   0.00003  -0.00006   0.00028   0.00022   1.86246
   A124       1.86956   0.00001  -0.00008   0.00021   0.00013   1.86969
   A125       1.85826  -0.00002   0.00002  -0.00016  -0.00014   1.85812
   A126       2.37498   0.00010  -0.00211  -0.00147  -0.00359   2.37139
   A127       2.10477  -0.00027  -0.00016  -0.00027  -0.00043   2.10433
   A128       2.06919   0.00011  -0.00013   0.00020   0.00008   2.06927
   A129       2.10894   0.00017   0.00028   0.00007   0.00036   2.10929
   A130       2.11247   0.00000  -0.00011  -0.00018  -0.00029   2.11219
   A131       2.06601   0.00001   0.00030   0.00017   0.00047   2.06649
   A132       2.09962   0.00000  -0.00005   0.00013   0.00007   2.09970
   A133       1.93087   0.00003  -0.00001   0.00013   0.00012   1.93099
   A134       1.93586  -0.00001   0.00000   0.00000   0.00000   1.93585
   A135       1.94566  -0.00001   0.00008  -0.00007   0.00001   1.94566
   A136       1.88267  -0.00002  -0.00009  -0.00010  -0.00019   1.88248
   A137       1.88247  -0.00001  -0.00002   0.00000  -0.00002   1.88245
   A138       1.88401   0.00001   0.00004   0.00003   0.00008   1.88408
   A139       1.72914  -0.00012  -0.00075  -0.00065  -0.00141   1.72772
   A140       1.58557   0.00015   0.00061  -0.00031   0.00031   1.58588
   A141       1.53423   0.00004   0.00030  -0.00003   0.00026   1.53450
   A142       1.68401  -0.00017  -0.00196  -0.00138  -0.00334   1.68066
   A143       2.96385  -0.00003   0.00004   0.00092   0.00096   2.96481
   A144       1.46309  -0.00007   0.00072  -0.00098  -0.00027   1.46282
   A145       1.54852   0.00014  -0.00106   0.00133   0.00028   1.54879
   A146       1.52748  -0.00004   0.00041  -0.00076  -0.00034   1.52714
   A147       1.64585   0.00006  -0.00123   0.00092  -0.00032   1.64553
   A148       1.41610  -0.00017   0.00116  -0.00041   0.00075   1.41684
   A149       1.63514   0.00007   0.00036   0.00115   0.00152   1.63666
   A150       1.48543  -0.00013   0.00018  -0.00093  -0.00075   1.48469
   A151       1.59999   0.00028   0.00106   0.00272   0.00378   1.60378
   A152       3.16983   0.00007   0.00208   0.00205   0.00415   3.17398
   A153       3.27765   0.00002  -0.00181   0.00069  -0.00113   3.27652
   A154       3.21824  -0.00013  -0.00166  -0.00141  -0.00308   3.21516
   A155       3.21593  -0.00006  -0.00113  -0.00028  -0.00142   3.21450
   A156       3.27958   0.00010  -0.00081   0.00119   0.00039   3.27997
   A157       3.28261   0.00014  -0.00085   0.00202   0.00117   3.28378
    D1        1.07333  -0.00001   0.00014  -0.00050  -0.00036   1.07297
    D2       -3.09339   0.00000   0.00026  -0.00055  -0.00029  -3.09368
    D3       -1.05015   0.00000   0.00016  -0.00045  -0.00029  -1.05044
    D4       -1.03373  -0.00001   0.00022  -0.00041  -0.00018  -1.03391
    D5        1.08273   0.00000   0.00035  -0.00046  -0.00011   1.08262
    D6        3.12597   0.00001   0.00025  -0.00036  -0.00011   3.12586
    D7       -3.12183  -0.00001   0.00016  -0.00045  -0.00029  -3.12212
    D8       -1.00537  -0.00001   0.00029  -0.00050  -0.00022  -1.00559
    D9        1.03787   0.00000   0.00019  -0.00041  -0.00022   1.03765
   D10       -1.23599   0.00005   0.00120  -0.00085   0.00034  -1.23565
   D11        0.91090   0.00000   0.00108  -0.00165  -0.00058   0.91032
   D12        2.95724   0.00004   0.00123  -0.00164  -0.00041   2.95683
   D13        2.92136   0.00004   0.00107  -0.00082   0.00025   2.92161
   D14       -1.21493  -0.00002   0.00095  -0.00162  -0.00067  -1.21561
   D15        0.83141   0.00002   0.00111  -0.00160  -0.00050   0.83091
   D16        0.89138   0.00001   0.00115  -0.00101   0.00014   0.89152
   D17        3.03827  -0.00004   0.00103  -0.00181  -0.00078   3.03750
   D18       -1.19857   0.00000   0.00119  -0.00180  -0.00061  -1.19917
   D19       -0.27194  -0.00001   0.00212   0.00086   0.00297  -0.26896
   D20        2.89813  -0.00004   0.00118   0.00130   0.00248   2.90061
   D21       -2.44859   0.00003   0.00217   0.00163   0.00380  -2.44479
   D22        0.72148   0.00000   0.00123   0.00207   0.00330   0.72478
   D23        1.85450   0.00006   0.00213   0.00200   0.00412   1.85862
   D24       -1.25862   0.00003   0.00118   0.00244   0.00362  -1.25499
   D25       -2.82268  -0.00008  -0.00374  -0.00114  -0.00485  -2.82754
   D26        0.28777  -0.00004  -0.00271  -0.00162  -0.00432   0.28345
   D27        3.01135   0.00006   0.00260   0.00161   0.00424   3.01559
   D28       -0.10220   0.00003   0.00167   0.00204   0.00375  -0.09845
   D29       -0.66587   0.00002   0.00336  -0.00024   0.00310  -0.66278
   D30       -0.54394   0.00000  -0.00074  -0.00369  -0.00441  -0.54835
   D31        1.66410   0.00008   0.00131  -0.00411  -0.00275   1.66135
   D32       -0.99390   0.00004   0.00139   0.00121   0.00259  -0.99131
   D33        1.12621   0.00002   0.00126   0.00104   0.00230   1.12851
   D34       -3.12944   0.00003   0.00137   0.00102   0.00240  -3.12704
   D35       -3.09128   0.00001   0.00106   0.00094   0.00200  -3.08928
   D36       -0.97116  -0.00001   0.00093   0.00077   0.00171  -0.96946
   D37        1.05637   0.00000   0.00105   0.00076   0.00180   1.05817
   D38        1.10478   0.00000   0.00126   0.00095   0.00221   1.10699
   D39       -3.05829  -0.00002   0.00113   0.00078   0.00191  -3.05638
   D40       -1.03076   0.00000   0.00124   0.00077   0.00201  -1.02875
   D41        0.12095  -0.00001  -0.00811  -0.00142  -0.00953   0.11142
   D42       -3.05866  -0.00001  -0.00842  -0.00234  -0.01076  -3.06942
   D43       -1.99652  -0.00001  -0.00810  -0.00148  -0.00958  -2.00610
   D44        1.10705  -0.00001  -0.00840  -0.00241  -0.01081   1.09624
   D45        2.25254   0.00000  -0.00819  -0.00123  -0.00942   2.24312
   D46       -0.92707   0.00000  -0.00850  -0.00215  -0.01065  -0.93772
   D47        3.10791  -0.00003  -0.00060  -0.00007  -0.00066   3.10725
   D48        0.02370   0.00004  -0.00006   0.00070   0.00064   0.02434
   D49       -0.00083  -0.00003  -0.00033   0.00074   0.00041  -0.00042
   D50       -3.08504   0.00005   0.00020   0.00151   0.00171  -3.08333
   D51       -3.10613   0.00001   0.00074  -0.00004   0.00069  -3.10543
   D52        0.01420   0.00002   0.00016   0.00115   0.00131   0.01551
   D53        0.00597   0.00001   0.00049  -0.00074  -0.00025   0.00571
   D54        3.12630   0.00002  -0.00008   0.00044   0.00036   3.12665
   D55       -0.00469   0.00004   0.00005  -0.00048  -0.00043  -0.00512
   D56       -3.02460   0.00006   0.00507   0.00305   0.00813  -3.01647
   D57        3.08474  -0.00003  -0.00043  -0.00117  -0.00160   3.08313
   D58        0.06482  -0.00001   0.00459   0.00235   0.00696   0.07178
   D59       -0.00917   0.00001  -0.00048   0.00048   0.00000  -0.00918
   D60        3.09883   0.00002  -0.00066   0.00100   0.00034   3.09917
   D61       -3.12945   0.00000   0.00009  -0.00071  -0.00062  -3.13007
   D62       -0.02145   0.00001  -0.00008  -0.00019  -0.00028  -0.02172
   D63        0.00847  -0.00003   0.00026   0.00000   0.00026   0.00873
   D64        3.01341  -0.00006  -0.00525  -0.00406  -0.00930   3.00411
   D65       -3.09943  -0.00003   0.00044  -0.00053  -0.00010  -3.09953
   D66       -0.09449  -0.00007  -0.00507  -0.00459  -0.00966  -0.10415
   D67       -2.17987   0.00003   0.00218   0.00224   0.00442  -2.17546
   D68        1.00218   0.00004   0.00260   0.00228   0.00489   1.00707
   D69        2.64755   0.00009   0.00136   0.00321   0.00457   2.65211
   D70       -0.63506  -0.00004   0.00221   0.00118   0.00340  -0.63166
   D71        1.11457   0.00006   0.00838   0.00673   0.01510   1.12967
   D72       -1.98656   0.00007   0.00880   0.00676   0.01557  -1.97099
   D73       -0.34119   0.00013   0.00756   0.00769   0.01524  -0.32595
   D74        2.65938  -0.00001   0.00841   0.00567   0.01408   2.67346
   D75       -1.05295  -0.00001   0.00024  -0.00051  -0.00027  -1.05322
   D76        3.10006  -0.00001   0.00027  -0.00051  -0.00024   3.09981
   D77        1.07781  -0.00001   0.00024  -0.00052  -0.00028   1.07753
   D78        1.05609   0.00000   0.00020  -0.00048  -0.00028   1.05580
   D79       -1.07409   0.00000   0.00023  -0.00049  -0.00026  -1.07435
   D80       -3.09634   0.00000   0.00020  -0.00049  -0.00030  -3.09663
   D81        3.14138   0.00000   0.00034  -0.00041  -0.00007   3.14131
   D82        1.01120   0.00000   0.00037  -0.00041  -0.00004   1.01115
   D83       -1.01105   0.00000   0.00034  -0.00042  -0.00008  -1.01113
   D84       -0.09860   0.00001   0.00384   0.00168   0.00552  -0.09307
   D85        3.05176  -0.00001   0.00357   0.00162   0.00518   3.05694
   D86        2.02737   0.00004   0.00385   0.00184   0.00570   2.03307
   D87       -1.10546   0.00002   0.00358   0.00178   0.00536  -1.10010
   D88       -2.22631   0.00001   0.00383   0.00174   0.00557  -2.22075
   D89        0.92404  -0.00001   0.00355   0.00168   0.00523   0.92927
   D90       -3.13642   0.00001   0.00005  -0.00016  -0.00011  -3.13653
   D91       -0.00826  -0.00002   0.00003  -0.00037  -0.00034  -0.00860
   D92       -0.00245   0.00002   0.00028  -0.00010   0.00018  -0.00227
   D93        3.12571   0.00000   0.00026  -0.00031  -0.00005   3.12566
   D94        3.13516  -0.00002   0.00009  -0.00032  -0.00022   3.13494
   D95        0.00354   0.00001  -0.00016   0.00042   0.00026   0.00379
   D96        0.00024  -0.00003  -0.00011  -0.00037  -0.00048  -0.00024
   D97       -3.13138   0.00000  -0.00037   0.00037   0.00000  -3.13138
   D98        0.00383  -0.00001  -0.00036   0.00055   0.00019   0.00402
   D99        3.09641   0.00002   0.00058   0.00224   0.00281   3.09923
   D100      -3.12557   0.00002  -0.00034   0.00074   0.00040  -3.12517
   D101      -0.03298   0.00005   0.00060   0.00243   0.00302  -0.02996
   D102       0.00215   0.00002  -0.00010   0.00073   0.00062   0.00278
   D103      -3.12214  -0.00001   0.00041  -0.00110  -0.00069  -3.12283
   D104       3.13376   0.00000   0.00015  -0.00001   0.00014   3.13390
   D105       0.00947  -0.00004   0.00067  -0.00184  -0.00117   0.00830
   D106      -0.00363  -0.00001   0.00028  -0.00078  -0.00050  -0.00413
   D107      -3.09607  -0.00003  -0.00064  -0.00246  -0.00310  -3.09917
   D108       3.12071   0.00003  -0.00023   0.00105   0.00081   3.12153
   D109       0.02827   0.00000  -0.00115  -0.00064  -0.00178   0.02649
   D110       0.34995  -0.00006  -0.00055  -0.00572  -0.00627   0.34368
   D111      -3.02244  -0.00005  -0.00317  -0.00714  -0.01031  -3.03275
   D112       1.86622  -0.00002  -0.00004  -0.00584  -0.00588   1.86034
   D113      -2.92963  -0.00016   0.00025  -0.00691  -0.00666  -2.93629
   D114      -1.32864   0.00011   0.00135  -0.00422  -0.00287  -1.33151
   D115      -2.84978  -0.00003   0.00054  -0.00373  -0.00318  -2.85297
   D116       0.06101  -0.00002  -0.00208  -0.00515  -0.00722   0.05379
   D117      -1.33352   0.00001   0.00106  -0.00385  -0.00279  -1.33631
   D118       0.15382  -0.00013   0.00135  -0.00492  -0.00357   0.15025
   D119       1.75481   0.00014   0.00245  -0.00223   0.00022   1.75503
   D120       0.39968  -0.00002  -0.00153   0.00057  -0.00091   0.39877
   D121      -1.84699  -0.00006  -0.00375   0.00099  -0.00273  -1.84972
   D122       0.26051   0.00002   0.00434   0.00203   0.00636   0.26687
   D123      -2.65320   0.00001   0.00695   0.00345   0.01040  -2.64280
   D124      -1.27472  -0.00003   0.00400   0.00207   0.00607  -1.26865
   D125      -2.74710   0.00013   0.00351   0.00321   0.00671  -2.74039
   D126       1.94573  -0.00013   0.00241   0.00065   0.00306   1.94879
   D127      -1.90151   0.00003   0.00087   0.00154   0.00240  -1.89911
   D128       1.46796   0.00002   0.00348   0.00296   0.00644   1.47440
   D129       2.84644  -0.00002   0.00053   0.00158   0.00211   2.84855
   D130       1.37406   0.00014   0.00004   0.00272   0.00275   1.37681
   D131      -0.21630  -0.00012  -0.00105   0.00016  -0.00090  -0.21719
   D132       0.87809   0.00011   0.00175   0.00352   0.00527   0.88336
   D133      -2.27753   0.00012   0.00154   0.00397   0.00552  -2.27201
   D134       0.10842   0.00000  -0.00073  -0.00218  -0.00291   0.10551
   D135      -3.10363  -0.00002   0.00037  -0.00143  -0.00105  -3.10468
   D136      -3.01983  -0.00002  -0.00054  -0.00261  -0.00315  -3.02297
   D137       0.05131  -0.00003   0.00057  -0.00186  -0.00129   0.05002
   D138      -1.13515   0.00000   0.00029   0.00046   0.00075  -1.13440
   D139       0.90691   0.00000   0.00027   0.00039   0.00066   0.90757
   D140       3.03649  -0.00002   0.00034   0.00023   0.00057   3.03706
   D141       1.99307   0.00001   0.00010   0.00089   0.00099   1.99406
   D142      -2.24805   0.00001   0.00007   0.00082   0.00090  -2.24715
   D143      -0.11848   0.00000   0.00015   0.00066   0.00081  -0.11767
   D144       3.07432  -0.00006  -0.00343  -0.00098  -0.00442   3.06991
   D145       1.34014   0.00006  -0.00260  -0.00039  -0.00298   1.33716
   D146      -1.62599   0.00009  -0.00275  -0.00133  -0.00407  -1.63006
   D147      -0.21742  -0.00009  -0.00144  -0.00192  -0.00336  -0.22078
   D148      -1.59951   0.00001  -0.00019   0.00150   0.00131  -1.59820
   D149       0.42659   0.00000  -0.00037   0.00136   0.00100   0.42759
   D150       2.50011   0.00002  -0.00027   0.00168   0.00141   2.50152
   D151       1.61239   0.00002  -0.00130   0.00076  -0.00053   1.61186
   D152      -2.64469   0.00002  -0.00147   0.00062  -0.00084  -2.64554
   D153      -0.57117   0.00004  -0.00137   0.00093  -0.00044  -0.57161
   D154       0.71448   0.00003  -0.00160  -0.00065  -0.00225   0.71223
   D155      -2.48186   0.00005  -0.00145  -0.00025  -0.00170  -2.48356
   D156      -1.35883   0.00002  -0.00141  -0.00032  -0.00172  -1.36055
   D157       1.72802   0.00003  -0.00126   0.00009  -0.00117   1.72685
   D158       2.88097  -0.00001  -0.00141  -0.00090  -0.00230   2.87867
   D159      -0.31537   0.00000  -0.00126  -0.00049  -0.00175  -0.31712
   D160       0.96076   0.00006   0.00162   0.00248   0.00411   0.96487
   D161      -2.12203   0.00005   0.00145   0.00208   0.00353  -2.11850
   D162       0.02919  -0.00003   0.00201  -0.00110   0.00091   0.03011
   D163      -2.94653  -0.00003   0.00039  -0.00139  -0.00099  -2.94752
   D164       3.11502  -0.00002   0.00216  -0.00074   0.00142   3.11644
   D165       0.13929  -0.00003   0.00054  -0.00103  -0.00048   0.13881
   D166      -2.58600  -0.00001  -0.00096  -0.00025  -0.00120  -2.58720
   D167       0.53901   0.00000  -0.00154  -0.00020  -0.00176   0.53725
   D168      -1.12142  -0.00010  -0.00015  -0.00133  -0.00148  -1.12290
   D169       2.17039   0.00002  -0.00132   0.00053  -0.00078   2.16961
   D170      -3.06759   0.00003  -0.00580   0.00245  -0.00335  -3.07094
   D171      -0.99465   0.00001  -0.00552   0.00223  -0.00329  -0.99794
   D172       1.12914   0.00003  -0.00501   0.00237  -0.00264   1.12649
   D173       0.23880   0.00003  -0.00739   0.00217  -0.00522   0.23358
   D174       2.31174   0.00001  -0.00711   0.00195  -0.00516   2.30657
   D175      -1.84766   0.00003  -0.00660   0.00209  -0.00451  -1.85217
   D176       1.06810   0.00000   0.00022   0.00241   0.00262   1.07073
   D177       3.11596   0.00001   0.00026   0.00270   0.00296   3.11892
   D178      -1.05575   0.00000   0.00013   0.00242   0.00255  -1.05319
   D179      -0.93829   0.00000   0.00014   0.00240   0.00254  -0.93575
   D180       1.10958   0.00002   0.00018   0.00269   0.00287   1.11245
   D181      -3.06213   0.00001   0.00005   0.00242   0.00247  -3.05967
   D182      -3.04987   0.00000   0.00016   0.00270   0.00286  -3.04701
   D183      -1.00201   0.00002   0.00020   0.00299   0.00320  -0.99882
   D184       1.10946   0.00001   0.00008   0.00271   0.00279   1.11225
   D185      -3.07971   0.00002   0.00279   0.00151   0.00430  -3.07541
   D186      -0.99121   0.00001   0.00266   0.00148   0.00414  -0.98707
   D187       1.10879   0.00002   0.00277   0.00148   0.00424   1.11303
   D188      -1.06600   0.00001   0.00290   0.00140   0.00430  -1.06170
   D189       1.02250   0.00001   0.00278   0.00136   0.00414   1.02664
   D190       3.12250   0.00001   0.00288   0.00136   0.00424   3.12674
   D191       1.03038   0.00000   0.00286   0.00117   0.00402   1.03440
   D192       3.11888  -0.00001   0.00273   0.00113   0.00386   3.12274
   D193      -1.06431   0.00000   0.00284   0.00113   0.00396  -1.06035
   D194      -2.43143   0.00001  -0.00072   0.00392   0.00320  -2.42823
   D195       0.73576  -0.00001  -0.00069   0.00384   0.00315   0.73890
   D196       1.70158   0.00004  -0.00101   0.00413   0.00312   1.70470
   D197      -1.41442   0.00003  -0.00098   0.00405   0.00307  -1.41135
   D198      -0.28573   0.00002  -0.00092   0.00379   0.00287  -0.28286
   D199       2.88146   0.00000  -0.00088   0.00371   0.00282   2.88428
   D200       3.10797  -0.00008  -0.00277  -0.00163  -0.00440   3.10357
   D201      -0.05981  -0.00006  -0.00281  -0.00155  -0.00435  -0.06416
   D202      -3.04205   0.00005   0.00486  -0.00163   0.00323  -3.03882
   D203      -1.31672  -0.00007   0.00419  -0.00233   0.00186  -1.31486
   D204       1.64811  -0.00009   0.00433  -0.00136   0.00297   1.65108
   D205       0.23050   0.00006   0.00310  -0.00113   0.00196   0.23246
   D206      -0.01718   0.00001  -0.00047   0.00036  -0.00010  -0.01728
   D207       3.01664   0.00005   0.00099   0.00168   0.00267   3.01931
   D208      -3.13311   0.00000  -0.00043   0.00029  -0.00014  -3.13325
   D209      -0.09929   0.00004   0.00103   0.00160   0.00263  -0.09666
         Item               Value     Threshold  Converged?
 Maximum Force            0.000325     0.000450     YES
 RMS     Force            0.000061     0.000300     YES
 Maximum Displacement     0.042654     0.001800     NO 
 RMS     Displacement     0.007506     0.001200     NO 
 Predicted change in Energy=-1.001232D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.948214    0.865184    1.102387
      2          6           0       -6.215154   -0.170381   -0.009866
      3          6           0       -5.150348   -1.282152   -0.078723
      4          6           0       -3.792922   -0.820399   -0.598211
      5          8           0       -3.601502    0.264814   -1.201694
      6          8           0       -2.803003   -1.720505   -0.374158
      7          6           0       -3.140760    3.833750   -2.507174
      8          6           0       -1.808654    3.938573   -3.281742
      9          6           0       -0.761948    2.999517   -2.745516
     10          6           0       -0.827217    2.006025   -1.782218
     11          7           0        0.562218    2.960904   -3.221470
     12          6           0        1.244430    1.968316   -2.558893
     13          7           0        0.425352    1.381071   -1.677652
     14          6           0        3.930089    4.294511    1.757408
     15          6           0        4.337230    2.932924    2.358567
     16          6           0        3.577770    1.776528    1.764072
     17          6           0        2.528961    1.708769    0.859951
     18          7           0        3.856060    0.438087    2.090898
     19          6           0        2.995104   -0.377978    1.397857
     20          7           0        2.183671    0.370484    0.642660
     21          1           0       -4.993955    1.378952    0.931915
     22          1           0       -5.916191    0.384441    2.091371
     23          1           0       -6.739302    1.625299    1.128062
     24          1           0       -7.196849   -0.637543    0.152938
     25          1           0       -6.257080    0.341884   -0.979255
     26          1           0       -4.999524   -1.752810    0.902257
     27          1           0       -5.483546   -2.086944   -0.751872
     28          1           0       -3.529958    2.809194   -2.516476
     29          1           0       -3.891988    4.491536   -2.958981
     30          1           0       -3.011367    4.134800   -1.460328
     31          1           0       -1.990113    3.715146   -4.344407
     32          1           0       -1.439561    4.974885   -3.239621
     33          1           0       -1.674712    1.669807   -1.206341
     34          1           0        0.942796    3.554934   -3.947212
     35          1           0        2.267851    1.686700   -2.744844
     36          1           0        4.116680    4.322848    0.676909
     37          1           0        2.867069    4.502495    1.929581
     38          1           0        4.508658    5.100758    2.221368
     39          1           0        4.176259    2.957440    3.447028
     40          1           0        5.416554    2.779565    2.207760
     41          1           0        2.002220    2.509002    0.370028
     42          1           0        4.568849    0.128125    2.739321
     43          1           0        2.965422   -1.452702    1.462937
     44          8           0       -0.654398   -1.229808   -1.503971
     45          1           0       -0.856821   -0.768802   -2.343061
     46          1           0       -1.855530   -1.468753   -0.843496
     47          6           0        3.311574   -1.937737   -1.937276
     48          8           0        2.534311   -0.946370   -2.045172
     49          7           0        2.832843   -3.208068   -1.727569
     50          6           0        1.404183   -3.515709   -1.744913
     51          6           0        0.716793   -3.434053   -0.376315
     52          8           0        0.993099   -2.495626    0.450363
     53          7           0       -0.229702   -4.367180   -0.139780
     54          1           0        0.886616   -2.760575   -2.349680
     55          1           0        1.254798   -4.501419   -2.200523
     56          1           0        3.492987   -3.967852   -1.614894
     57          1           0       -0.402101   -5.063537   -0.856423
     58          6           0       -1.164046   -4.323390    1.001893
     59          1           0       -1.769579   -5.233732    0.990694
     60          1           0       -0.607315   -4.286025    1.944285
     61          1           0       -1.822178   -3.451627    0.917170
     62          6           0        4.818150   -1.787783   -2.050283
     63          1           0        5.069193   -1.465857   -3.067745
     64          1           0        5.154575   -1.001411   -1.366735
     65          1           0        5.363573   -2.712077   -1.832649
     66          6           0       -1.694857    0.645049    4.626459
     67          1           0       -1.643420   -0.371102    5.048446
     68          1           0       -2.535375    1.133479    5.137079
     69          6           0       -2.026151    0.595616    3.114830
     70          1           0       -3.008161    0.123675    2.960300
     71          1           0       -2.097599    1.610687    2.710723
     72          8           0       -0.698503    0.308955    1.098990
     73          6           0       -1.026471   -0.149802    2.236710
     74          7           0       -0.518239   -1.330820    2.686718
     75          1           0       -0.783000   -1.701706    3.588515
     76          1           0        0.066236   -1.882416    2.052769
     77          6           0       -0.392965    1.412027    4.941231
     78          1           0       -0.458420    2.448182    4.584502
     79          1           0       -0.206102    1.439451    6.021813
     80          1           0        0.475980    0.944155    4.459218
     81         29           0        0.694500   -0.290621   -0.516047
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0982999      0.0755347      0.0710285
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5104.0834070123 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33591 LenP2D=  121728.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.003176   -0.000383    0.000197 Ang=   0.37 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48891618     A.U. after   15 cycles
            NFock= 15  Conv=0.49D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33591 LenP2D=  121728.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000016282    0.000043448   -0.000040600
      3        6           0.000005178   -0.000030024    0.000012489
      4        6           0.000056210   -0.000093603   -0.000066188
      5        8          -0.000005724    0.000046197    0.000031473
      6        8           0.000080984    0.000099181    0.000117175
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000048535   -0.000059454   -0.000040606
      9        6           0.000215868    0.000184177    0.000021467
     10        6          -0.000063039   -0.000176208    0.000217043
     11        7          -0.000146463   -0.000016916   -0.000081098
     12        6           0.000059598   -0.000016085   -0.000175124
     13        7          -0.000083742   -0.000185807   -0.000010736
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000007284   -0.000017301    0.000027975
     16        6           0.000098587   -0.000096201    0.000027385
     17        6          -0.000147138   -0.000055039   -0.000128120
     18        7          -0.000023743    0.000076842   -0.000056676
     19        6          -0.000047430   -0.000056247    0.000103975
     20        7           0.000013624    0.000098386   -0.000010405
     21        1          -0.000014558   -0.000015840   -0.000014097
     22        1           0.000015298    0.000002339   -0.000009236
     23        1          -0.000017255   -0.000001533    0.000010455
     24        1          -0.000002889   -0.000015671   -0.000001353
     25        1           0.000008595   -0.000004836    0.000006850
     26        1          -0.000001727   -0.000001856    0.000003432
     27        1          -0.000032374    0.000022022    0.000009230
     28        1          -0.000022168    0.000021797    0.000009264
     29        1          -0.000002122   -0.000004315    0.000008323
     30        1           0.000003514    0.000000033    0.000009983
     31        1          -0.000001382    0.000002695   -0.000005099
     32        1          -0.000006754    0.000016835    0.000005262
     33        1           0.000051865    0.000053543   -0.000030187
     34        1           0.000006502   -0.000018227    0.000025678
     35        1          -0.000028004    0.000011620    0.000064564
     36        1          -0.000005974   -0.000018447   -0.000009372
     37        1           0.000019737   -0.000020846   -0.000007057
     38        1           0.000006490    0.000009465   -0.000008530
     39        1          -0.000005997    0.000019455   -0.000012206
     40        1          -0.000009401   -0.000003745   -0.000026093
     41        1           0.000020963    0.000011085    0.000029257
     42        1           0.000033695    0.000002741    0.000028491
     43        1          -0.000022272    0.000003333   -0.000048020
     44        8          -0.000270513    0.000094205   -0.000192614
     45        1           0.000210176    0.000015707   -0.000004921
     46        1          -0.000019636   -0.000142909   -0.000149641
     47        6          -0.000011787   -0.000023504   -0.000003144
     48        8          -0.000040906    0.000017951   -0.000038308
     49        7          -0.000069191    0.000033149    0.000037630
     50        6           0.000004379    0.000011025   -0.000058592
     51        6           0.000058071    0.000072417    0.000142084
     52        8          -0.000031929   -0.000076043   -0.000305389
     53        7          -0.000108936    0.000021167    0.000054775
     54        1           0.000020249   -0.000017723   -0.000008259
     55        1          -0.000021424    0.000003139    0.000011560
     56        1          -0.000002378   -0.000014618   -0.000053276
     57        1           0.000055374   -0.000077574   -0.000022091
     58        6           0.000027159    0.000038054   -0.000006297
     59        1          -0.000026429    0.000031199    0.000010908
     60        1           0.000002804   -0.000040726   -0.000015409
     61        1           0.000030704    0.000005281    0.000000790
     62        6          -0.000023737    0.000014825    0.000000477
     63        1          -0.000003989   -0.000004971    0.000009948
     64        1           0.000017480   -0.000001144    0.000012373
     65        1           0.000013532   -0.000002580    0.000009132
     66        6           0.000011376   -0.000042183   -0.000106627
     67        1          -0.000027158    0.000005796    0.000002421
     68        1           0.000014848   -0.000016799    0.000008305
     69        6          -0.000028684   -0.000073737   -0.000019525
     70        1          -0.000021820    0.000033392    0.000065516
     71        1          -0.000020019    0.000035223   -0.000018074
     72        8           0.000042214   -0.000166420    0.000055559
     73        6           0.000039542   -0.000042560   -0.000016999
     74        7          -0.000011977    0.000048291   -0.000048554
     75        1          -0.000002700    0.000043951   -0.000005028
     76        1           0.000015617   -0.000012430    0.000049919
     77        6           0.000035015    0.000046002    0.000035241
     78        1          -0.000009778   -0.000012982   -0.000006378
     79        1           0.000004601    0.000004707    0.000008059
     80        1          -0.000020641   -0.000001301   -0.000021551
     81       29           0.000217928    0.000342566    0.000557613
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000557613 RMS     0.000075888

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000184890 RMS     0.000037697
 Search for a local minimum.
 Step number  33 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
                                                     32   33
 DE= -1.11D-05 DEPred=-1.00D-05 R= 1.11D+00
 TightC=F SS=  1.41D+00  RLast= 6.67D-02 DXNew= 1.5461D+00 2.0019D-01
 Trust test= 1.11D+00 RLast= 6.67D-02 DXMaxT set to 9.19D-01
 ITU=  1  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00064   0.00190   0.00230   0.00231   0.00232
     Eigenvalues ---    0.00238   0.00245   0.00256   0.00339   0.00451
     Eigenvalues ---    0.00491   0.00546   0.00558   0.00733   0.00742
     Eigenvalues ---    0.00820   0.00938   0.01108   0.01150   0.01217
     Eigenvalues ---    0.01283   0.01384   0.01410   0.01462   0.01546
     Eigenvalues ---    0.01612   0.01778   0.01819   0.01828   0.01877
     Eigenvalues ---    0.01931   0.01985   0.02002   0.02061   0.02163
     Eigenvalues ---    0.02231   0.02258   0.02299   0.02325   0.02425
     Eigenvalues ---    0.02511   0.02537   0.02786   0.02822   0.03169
     Eigenvalues ---    0.03342   0.03368   0.03535   0.03736   0.03840
     Eigenvalues ---    0.03955   0.04007   0.04140   0.04365   0.04628
     Eigenvalues ---    0.04709   0.04741   0.04843   0.04968   0.05197
     Eigenvalues ---    0.05208   0.05344   0.05386   0.05389   0.05405
     Eigenvalues ---    0.05434   0.05445   0.05477   0.05480   0.05520
     Eigenvalues ---    0.05528   0.05574   0.06248   0.06602   0.06905
     Eigenvalues ---    0.07138   0.07391   0.07490   0.07617   0.07843
     Eigenvalues ---    0.08367   0.08420   0.08450   0.09116   0.09320
     Eigenvalues ---    0.09435   0.09607   0.09878   0.09936   0.09971
     Eigenvalues ---    0.10285   0.10539   0.10745   0.11367   0.12208
     Eigenvalues ---    0.12286   0.12417   0.12725   0.12903   0.12936
     Eigenvalues ---    0.13363   0.13571   0.14141   0.14911   0.15147
     Eigenvalues ---    0.15809   0.15890   0.15952   0.15972   0.15982
     Eigenvalues ---    0.15987   0.15989   0.15997   0.15998   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16005   0.16006   0.16008   0.16011   0.16012
     Eigenvalues ---    0.16019   0.16036   0.16048   0.16074   0.16112
     Eigenvalues ---    0.16137   0.16172   0.16270   0.16713   0.18619
     Eigenvalues ---    0.20382   0.21629   0.21769   0.21959   0.22023
     Eigenvalues ---    0.22063   0.22134   0.22387   0.22749   0.22907
     Eigenvalues ---    0.23109   0.23202   0.23565   0.23811   0.24061
     Eigenvalues ---    0.24673   0.24816   0.24981   0.25073   0.25445
     Eigenvalues ---    0.25896   0.26479   0.27805   0.28060   0.28163
     Eigenvalues ---    0.28186   0.28246   0.28295   0.28402   0.29756
     Eigenvalues ---    0.30130   0.30705   0.31001   0.31718   0.31831
     Eigenvalues ---    0.33526   0.33596   0.33617   0.33625   0.33633
     Eigenvalues ---    0.33638   0.33644   0.33686   0.33753   0.33830
     Eigenvalues ---    0.33901   0.33916   0.33940   0.33955   0.33971
     Eigenvalues ---    0.33978   0.34011   0.34023   0.34033   0.34048
     Eigenvalues ---    0.34066   0.34106   0.34116   0.34158   0.34176
     Eigenvalues ---    0.34183   0.34196   0.34252   0.34276   0.34281
     Eigenvalues ---    0.34351   0.34417   0.35158   0.35273   0.36272
     Eigenvalues ---    0.36325   0.36384   0.36521   0.39539   0.39703
     Eigenvalues ---    0.42558   0.42680   0.43320   0.45296   0.45366
     Eigenvalues ---    0.45433   0.45607   0.45619   0.45816   0.45914
     Eigenvalues ---    0.49251   0.49377   0.49548   0.49849   0.52126
     Eigenvalues ---    0.53015   0.55128   0.55168   0.55522   0.56948
     Eigenvalues ---    0.72461   0.74421   0.75697   0.802061000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    33   32   31   30   29
 RFO step:  Lambda=-2.19775032D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.86087   -0.97329   -0.03824    0.19048   -0.03982
 Iteration  1 RMS(Cart)=  0.00990711 RMS(Int)=  0.00001594
 Iteration  2 RMS(Cart)=  0.00005643 RMS(Int)=  0.00000610
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000610
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00000   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00000   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00004   0.00000   0.00000   0.00000   1.76856
    X7        4.76000  -0.00001   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00000   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00002   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00003   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248  -0.00003   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564  -0.00003   0.00000   0.00000   0.00000   4.71564
    R1        2.91579   0.00003   0.00006   0.00008   0.00015   2.91594
    R2        2.07322   0.00002   0.00001   0.00003   0.00003   2.07325
    R3        2.07890   0.00000  -0.00002   0.00000  -0.00003   2.07887
    R4        2.07376  -0.00001  -0.00001  -0.00002  -0.00002   2.07373
    R5        2.91201   0.00000  -0.00006  -0.00001  -0.00007   2.91194
    R6        2.07738  -0.00001  -0.00004  -0.00001  -0.00005   2.07734
    R7        2.07344   0.00000   0.00002  -0.00001   0.00001   2.07345
    R8        2.88187  -0.00001  -0.00009   0.00000  -0.00009   2.88178
    R9        2.07577   0.00000   0.00009   0.00004   0.00013   2.07590
   R10        2.08028  -0.00001  -0.00005  -0.00002  -0.00008   2.08020
   R11        2.37424  -0.00006  -0.00006  -0.00026  -0.00031   2.37393
   R12        2.56358   0.00004   0.00024   0.00033   0.00058   2.56416
   R13        5.94719   0.00001   0.01436   0.00945   0.02379   5.97098
   R14        2.05395   0.00014   0.00082  -0.00156  -0.00074   2.05321
   R15        2.91866   0.00000  -0.00002  -0.00015  -0.00017   2.91849
   R16        2.07119   0.00001   0.00000   0.00002   0.00003   2.07122
   R17        2.07109   0.00000  -0.00002   0.00000  -0.00002   2.07106
   R18        2.07290   0.00001   0.00005   0.00003   0.00008   2.07298
   R19        2.84399  -0.00002   0.00001  -0.00013  -0.00012   2.84388
   R20        2.08051   0.00000   0.00001   0.00001   0.00002   2.08053
   R21        2.08037  -0.00001   0.00003  -0.00001   0.00002   2.08039
   R22        2.61796  -0.00007  -0.00011  -0.00006  -0.00017   2.61778
   R23        2.66005   0.00014   0.00006   0.00023   0.00028   2.66033
   R24        2.65265   0.00003   0.00023  -0.00005   0.00018   2.65283
   R25        2.03786   0.00005   0.00002  -0.00001   0.00001   2.03787
   R26        2.59770  -0.00002  -0.00003  -0.00010  -0.00013   2.59757
   R27        1.91265   0.00000  -0.00001   0.00000   0.00000   1.91265
   R28        2.52993   0.00003   0.00009   0.00007   0.00016   2.53009
   R29        2.03642   0.00001   0.00005   0.00002   0.00007   2.03649
   R30        3.88030   0.00018   0.00113  -0.00012   0.00101   3.88131
   R31        2.91598   0.00000   0.00000  -0.00001  -0.00002   2.91596
   R32        2.07276   0.00002   0.00004   0.00001   0.00005   2.07281
   R33        2.07260   0.00002   0.00002   0.00003   0.00005   2.07265
   R34        2.07012  -0.00001  -0.00004  -0.00001  -0.00005   2.07008
   R35        2.84556   0.00001   0.00004  -0.00002   0.00001   2.84558
   R36        2.07978  -0.00001  -0.00001  -0.00001  -0.00002   2.07976
   R37        2.07973   0.00001   0.00003   0.00003   0.00006   2.07979
   R38        2.61986  -0.00003  -0.00004  -0.00006  -0.00010   2.61976
   R39        2.65618   0.00006   0.00000   0.00015   0.00015   2.65633
   R40        2.64389   0.00006   0.00005   0.00009   0.00014   2.64403
   R41        2.03341  -0.00001  -0.00004  -0.00001  -0.00005   2.03337
   R42        2.59623  -0.00005  -0.00003  -0.00005  -0.00008   2.59616
   R43        1.91283  -0.00001   0.00000  -0.00001  -0.00001   1.91281
   R44        2.52753   0.00000   0.00005  -0.00005   0.00001   2.52754
   R45        2.03543   0.00001  -0.00003   0.00005   0.00002   2.03545
   R46        3.77817   0.00004  -0.00028   0.00007  -0.00021   3.77796
   R47        1.84920   0.00004   0.00005   0.00005   0.00010   1.84931
   R48        2.62940   0.00003  -0.00086   0.00326   0.00240   2.63180
   R49        3.62394   0.00018   0.00063   0.00061   0.00124   3.62518
   R50        2.38928  -0.00002  -0.00011  -0.00004  -0.00015   2.38913
   R51        2.59581  -0.00001   0.00007   0.00010   0.00017   2.59598
   R52        2.86904  -0.00001   0.00002  -0.00001   0.00001   2.86905
   R53        4.68756   0.00006   0.00268   0.00378   0.00646   4.69403
   R54        2.76186   0.00006  -0.00003   0.00010   0.00007   2.76192
   R55        1.91391   0.00000  -0.00002  -0.00001  -0.00003   1.91388
   R56        2.89827   0.00006   0.00025   0.00023   0.00049   2.89876
   R57        2.07341   0.00003  -0.00003   0.00001  -0.00002   2.07338
   R58        2.07140  -0.00001  -0.00004  -0.00002  -0.00006   2.07134
   R59        2.42032  -0.00006   0.00013  -0.00008   0.00006   2.42037
   R60        2.55115  -0.00003  -0.00045  -0.00011  -0.00057   2.55058
   R61        4.58435  -0.00002  -0.00492  -0.00659  -0.01151   4.57284
   R62        1.91620   0.00000   0.00002   0.00000   0.00002   1.91621
   R63        2.78908   0.00002   0.00016   0.00008   0.00024   2.78932
   R64        2.06622   0.00000  -0.00002   0.00001   0.00000   2.06622
   R65        2.06961  -0.00003   0.00003  -0.00004  -0.00001   2.06960
   R66        2.07034   0.00001  -0.00011   0.00012   0.00001   2.07035
   R67        2.07172   0.00000   0.00000  -0.00001  -0.00002   2.07170
   R68        2.06906   0.00000   0.00000   0.00001   0.00001   2.06907
   R69        2.06937  -0.00001  -0.00002  -0.00001  -0.00003   2.06934
   R70        2.08152   0.00000   0.00002  -0.00001   0.00001   2.08152
   R71        2.07506   0.00002   0.00001   0.00006   0.00007   2.07513
   R72        2.92586  -0.00008  -0.00009  -0.00021  -0.00030   2.92555
   R73        2.91671  -0.00002   0.00003  -0.00006  -0.00004   2.91668
   R74        2.07952  -0.00003  -0.00011  -0.00001  -0.00011   2.07940
   R75        2.06904  -0.00003   0.00001  -0.00005  -0.00004   2.06899
   R76        2.88213  -0.00007   0.00000  -0.00021  -0.00021   2.88192
   R77        2.39960  -0.00005  -0.00001  -0.00005  -0.00006   2.39954
   R78        4.18662   0.00001   0.00157   0.00100   0.00257   4.18919
   R79        2.57420   0.00008   0.00013   0.00013   0.00026   2.57446
   R80        1.90937   0.00002   0.00002   0.00003   0.00005   1.90942
   R81        1.93433  -0.00005  -0.00002  -0.00005  -0.00007   1.93425
   R82        2.07453   0.00001  -0.00006   0.00003  -0.00003   2.07450
   R83        2.07296   0.00001   0.00006  -0.00001   0.00005   2.07301
   R84        2.07552   0.00003   0.00003   0.00009   0.00012   2.07564
    A1        1.93132  -0.00002  -0.00020  -0.00003  -0.00023   1.93109
    A2        1.93883  -0.00002  -0.00009  -0.00007  -0.00016   1.93867
    A3        1.93588   0.00003   0.00023   0.00009   0.00032   1.93620
    A4        1.89549   0.00002   0.00006   0.00010   0.00016   1.89564
    A5        1.88209  -0.00001   0.00002  -0.00006  -0.00004   1.88205
    A6        1.87826  -0.00001  -0.00001  -0.00002  -0.00003   1.87823
    A7        1.97892  -0.00005  -0.00047  -0.00003  -0.00051   1.97840
    A8        1.91023   0.00001   0.00020  -0.00006   0.00013   1.91036
    A9        1.90724   0.00001   0.00000  -0.00007  -0.00007   1.90718
   A10        1.89345   0.00002   0.00018   0.00013   0.00032   1.89377
   A11        1.90050   0.00002   0.00017   0.00011   0.00028   1.90078
   A12        1.87038  -0.00001  -0.00005  -0.00007  -0.00012   1.87026
   A13        1.99526   0.00000  -0.00020   0.00034   0.00013   1.99539
   A14        1.94347   0.00000  -0.00024  -0.00003  -0.00027   1.94320
   A15        1.92370   0.00003   0.00076   0.00022   0.00098   1.92468
   A16        1.88781   0.00000  -0.00027  -0.00013  -0.00040   1.88741
   A17        1.85717  -0.00002   0.00011  -0.00019  -0.00008   1.85708
   A18        1.84877  -0.00001  -0.00014  -0.00026  -0.00041   1.84836
   A19        2.16611   0.00002   0.00025   0.00040   0.00065   2.16676
   A20        1.97399  -0.00002  -0.00018  -0.00039  -0.00057   1.97342
   A21        2.14273   0.00000  -0.00005  -0.00001  -0.00007   2.14267
   A22        1.59419   0.00003  -0.00064  -0.00124  -0.00190   1.59229
   A23        1.99446  -0.00002   0.00007   0.00088   0.00094   1.99540
   A24        1.94492  -0.00002   0.00006  -0.00006   0.00000   1.94492
   A25        1.92166   0.00001   0.00013  -0.00003   0.00010   1.92177
   A26        1.93718   0.00001   0.00006  -0.00009  -0.00002   1.93716
   A27        1.89036   0.00002   0.00021   0.00018   0.00039   1.89075
   A28        1.88235   0.00000  -0.00031  -0.00001  -0.00032   1.88203
   A29        1.88552  -0.00001  -0.00017   0.00001  -0.00016   1.88537
   A30        1.95932  -0.00005   0.00007  -0.00031  -0.00024   1.95908
   A31        1.90512   0.00001   0.00015   0.00005   0.00020   1.90532
   A32        1.91120   0.00002   0.00003   0.00010   0.00013   1.91133
   A33        1.90913   0.00001  -0.00031   0.00006  -0.00025   1.90888
   A34        1.91831   0.00001   0.00008  -0.00001   0.00006   1.91837
   A35        1.85795   0.00000  -0.00002   0.00014   0.00012   1.85807
   A36        2.29488   0.00005   0.00033   0.00008   0.00042   2.29530
   A37        2.15424  -0.00008  -0.00035  -0.00026  -0.00062   2.15361
   A38        1.83357   0.00003   0.00000   0.00020   0.00020   1.83377
   A39        1.90608  -0.00003   0.00000  -0.00020  -0.00020   1.90588
   A40        2.25484   0.00003   0.00000   0.00014   0.00013   2.25497
   A41        2.12079   0.00000  -0.00006  -0.00007  -0.00013   2.12066
   A42        1.90042  -0.00003   0.00008  -0.00018  -0.00010   1.90032
   A43        2.18961   0.00000   0.00002   0.00002   0.00004   2.18964
   A44        2.19296   0.00003  -0.00008   0.00015   0.00007   2.19303
   A45        1.90749  -0.00001  -0.00005   0.00002  -0.00003   1.90746
   A46        2.18566   0.00004   0.00021   0.00023   0.00043   2.18609
   A47        2.18951  -0.00003  -0.00014  -0.00023  -0.00038   2.18914
   A48        1.87717   0.00004  -0.00003   0.00016   0.00012   1.87730
   A49        2.11948  -0.00006  -0.00053  -0.00019  -0.00072   2.11875
   A50        2.27744   0.00001  -0.00019  -0.00029  -0.00051   2.27694
   A51        1.94087   0.00001  -0.00002   0.00000  -0.00002   1.94086
   A52        1.94110   0.00003   0.00004   0.00012   0.00016   1.94126
   A53        1.92311  -0.00001  -0.00003   0.00000  -0.00004   1.92308
   A54        1.89085  -0.00002   0.00001  -0.00010  -0.00009   1.89076
   A55        1.88426  -0.00001  -0.00010  -0.00002  -0.00011   1.88414
   A56        1.88162  -0.00001   0.00010   0.00000   0.00010   1.88172
   A57        1.97225   0.00005   0.00018  -0.00001   0.00017   1.97242
   A58        1.90398   0.00001   0.00014   0.00008   0.00022   1.90420
   A59        1.90534  -0.00002  -0.00012   0.00000  -0.00012   1.90522
   A60        1.91112  -0.00003  -0.00017   0.00000  -0.00017   1.91095
   A61        1.91083  -0.00002  -0.00005  -0.00013  -0.00018   1.91065
   A62        1.85674   0.00001   0.00002   0.00006   0.00007   1.85681
   A63        2.31387   0.00007   0.00031   0.00011   0.00041   2.31428
   A64        2.14078  -0.00006  -0.00032  -0.00008  -0.00040   2.14038
   A65        1.82852  -0.00001   0.00001  -0.00002  -0.00001   1.82851
   A66        1.91213   0.00000   0.00003  -0.00003   0.00000   1.91213
   A67        2.25352   0.00000  -0.00001   0.00002   0.00001   2.25352
   A68        2.11746   0.00000  -0.00002  -0.00001  -0.00003   2.11743
   A69        1.90101   0.00001  -0.00001   0.00003   0.00001   1.90102
   A70        2.18947   0.00000   0.00014  -0.00001   0.00012   2.18960
   A71        2.19264   0.00000  -0.00013  -0.00001  -0.00014   2.19250
   A72        1.90987   0.00002   0.00004  -0.00002   0.00001   1.90988
   A73        2.18887   0.00000   0.00007   0.00007   0.00014   2.18901
   A74        2.18432  -0.00002  -0.00009  -0.00005  -0.00014   2.18418
   A75        1.87324  -0.00001  -0.00006   0.00006  -0.00001   1.87323
   A76        2.20201  -0.00008  -0.00013  -0.00046  -0.00060   2.20141
   A77        2.20690   0.00009   0.00029   0.00049   0.00078   2.20768
   A78        1.88531  -0.00013   0.00251  -0.00044   0.00208   1.88740
   A79        1.93533   0.00016  -0.00168   0.00026  -0.00140   1.93393
   A80        2.03394  -0.00002   0.00013  -0.00073  -0.00064   2.03331
   A81        1.59495   0.00007  -0.00453  -0.00192  -0.00646   1.58849
   A82        2.12222   0.00003  -0.00007  -0.00001  -0.00009   2.12212
   A83        2.12497  -0.00001   0.00011   0.00008   0.00020   2.12516
   A84        2.03593  -0.00001  -0.00003  -0.00006  -0.00009   2.03583
   A85        2.22765   0.00002  -0.00179  -0.00115  -0.00295   2.22471
   A86        2.13356   0.00002  -0.00041   0.00003  -0.00038   2.13318
   A87        2.07554  -0.00001   0.00012   0.00002   0.00013   2.07567
   A88        2.07209  -0.00001   0.00034  -0.00003   0.00031   2.07240
   A89        2.00019  -0.00003  -0.00064  -0.00020  -0.00084   1.99935
   A90        1.89947   0.00004  -0.00016   0.00012  -0.00004   1.89943
   A91        1.90439  -0.00003   0.00020  -0.00008   0.00012   1.90451
   A92        1.81707  -0.00002   0.00020   0.00015   0.00035   1.81742
   A93        1.93660   0.00004   0.00017   0.00007   0.00024   1.93684
   A94        1.90235   0.00000   0.00025  -0.00004   0.00021   1.90256
   A95        2.11565  -0.00007  -0.00071  -0.00002  -0.00073   2.11491
   A96        2.01948   0.00001   0.00009   0.00039   0.00049   2.01996
   A97        2.14672   0.00007   0.00064  -0.00035   0.00029   2.14701
   A98        1.96308   0.00017   0.00092   0.00121   0.00214   1.96521
   A99        2.06014  -0.00005  -0.00028  -0.00005  -0.00033   2.05981
   A100       2.16381   0.00010   0.00054   0.00002   0.00056   2.16437
   A101       2.04815  -0.00005  -0.00017   0.00000  -0.00018   2.04798
   A102       1.89438  -0.00001  -0.00017   0.00002  -0.00015   1.89423
   A103       1.92284  -0.00002  -0.00005  -0.00012  -0.00017   1.92266
   A104       1.92206   0.00003   0.00005   0.00025   0.00031   1.92236
   A105       1.89520   0.00000   0.00005  -0.00007  -0.00002   1.89518
   A106       1.90606   0.00000  -0.00016   0.00009  -0.00007   1.90599
   A107       1.92278  -0.00001   0.00027  -0.00017   0.00009   1.92288
   A108       1.90214   0.00002   0.00011   0.00017   0.00028   1.90242
   A109       1.90644  -0.00003  -0.00024  -0.00021  -0.00045   1.90599
   A110       1.97805  -0.00001  -0.00002  -0.00008  -0.00010   1.97795
   A111       1.87354   0.00001   0.00000   0.00004   0.00003   1.87357
   A112       1.89467   0.00001   0.00011   0.00010   0.00021   1.89488
   A113       1.90614   0.00001   0.00004  -0.00001   0.00003   1.90618
   A114       1.84205   0.00002  -0.00001   0.00024   0.00023   1.84228
   A115       1.93325  -0.00001   0.00017  -0.00023  -0.00006   1.93319
   A116       1.91867  -0.00004   0.00000  -0.00036  -0.00036   1.91831
   A117       1.88012  -0.00002  -0.00007   0.00026   0.00019   1.88032
   A118       1.90687  -0.00001  -0.00015   0.00029   0.00014   1.90700
   A119       1.97736   0.00006   0.00005  -0.00015  -0.00010   1.97727
   A120       1.91956  -0.00005  -0.00007  -0.00012  -0.00019   1.91937
   A121       1.92272   0.00003   0.00002   0.00011   0.00013   1.92286
   A122       2.02359  -0.00001  -0.00020  -0.00045  -0.00065   2.02294
   A123       1.86246   0.00002   0.00025   0.00023   0.00049   1.86294
   A124       1.86969   0.00005   0.00023   0.00037   0.00060   1.87029
   A125       1.85812  -0.00002  -0.00020  -0.00009  -0.00028   1.85784
   A126       2.37139  -0.00002  -0.00204  -0.00139  -0.00343   2.36797
   A127       2.10433  -0.00008  -0.00035   0.00022  -0.00013   2.10421
   A128       2.06927   0.00006   0.00018  -0.00012   0.00006   2.06933
   A129       2.10929   0.00002   0.00016  -0.00006   0.00011   2.10940
   A130       2.11219   0.00004  -0.00016   0.00023   0.00007   2.11226
   A131       2.06649  -0.00001   0.00023   0.00001   0.00023   2.06672
   A132       2.09970  -0.00003   0.00011  -0.00013  -0.00002   2.09968
   A133       1.93099   0.00001   0.00013  -0.00006   0.00007   1.93106
   A134       1.93585  -0.00001  -0.00001  -0.00003  -0.00005   1.93581
   A135       1.94566   0.00000  -0.00003   0.00009   0.00006   1.94572
   A136       1.88248   0.00000  -0.00014   0.00010  -0.00004   1.88244
   A137       1.88245  -0.00001  -0.00001  -0.00012  -0.00013   1.88232
   A138       1.88408   0.00001   0.00006   0.00003   0.00009   1.88417
   A139       1.72772  -0.00004  -0.00099  -0.00039  -0.00138   1.72634
   A140       1.58588   0.00001  -0.00007  -0.00014  -0.00021   1.58567
   A141       1.53450  -0.00002   0.00017  -0.00129  -0.00112   1.53337
   A142       1.68066  -0.00007  -0.00206  -0.00035  -0.00241   1.67825
   A143       2.96481   0.00003   0.00100   0.00034   0.00134   2.96615
   A144       1.46282  -0.00004  -0.00063  -0.00056  -0.00117   1.46164
   A145       1.54879   0.00007   0.00091   0.00015   0.00105   1.54985
   A146       1.52714   0.00000  -0.00050  -0.00008  -0.00060   1.52654
   A147       1.64553   0.00004   0.00039   0.00005   0.00044   1.64598
   A148       1.41684  -0.00005   0.00012   0.00025   0.00036   1.41721
   A149       1.63666   0.00001   0.00116   0.00091   0.00205   1.63871
   A150       1.48469  -0.00007  -0.00076  -0.00016  -0.00093   1.48376
   A151       1.60378   0.00017   0.00284   0.00190   0.00473   1.60851
   A152       3.17398   0.00003   0.00324   0.00069   0.00392   3.17790
   A153       3.27652   0.00004  -0.00009  -0.00024  -0.00033   3.27619
   A154       3.21516  -0.00009  -0.00189  -0.00164  -0.00353   3.21163
   A155       3.21450  -0.00008  -0.00102  -0.00150  -0.00252   3.21198
   A156       3.27997   0.00010   0.00067   0.00154   0.00221   3.28218
   A157       3.28378   0.00005   0.00149   0.00093   0.00243   3.28620
    D1        1.07297   0.00000  -0.00049  -0.00032  -0.00081   1.07216
    D2       -3.09368   0.00000  -0.00044  -0.00022  -0.00066  -3.09434
    D3       -1.05044   0.00000  -0.00038  -0.00039  -0.00077  -1.05121
    D4       -1.03391   0.00000  -0.00037  -0.00038  -0.00075  -1.03466
    D5        1.08262   0.00000  -0.00031  -0.00028  -0.00059   1.08202
    D6        3.12586   0.00000  -0.00026  -0.00044  -0.00070   3.12516
    D7       -3.12212  -0.00001  -0.00045  -0.00036  -0.00081  -3.12293
    D8       -1.00559   0.00000  -0.00039  -0.00026  -0.00066  -1.00625
    D9        1.03765   0.00000  -0.00034  -0.00043  -0.00077   1.03688
   D10       -1.23565   0.00000   0.00027  -0.00114  -0.00087  -1.23652
   D11        0.91032   0.00000  -0.00044  -0.00108  -0.00152   0.90880
   D12        2.95683   0.00001  -0.00028  -0.00128  -0.00157   2.95526
   D13        2.92161   0.00000   0.00020  -0.00113  -0.00092   2.92069
   D14       -1.21561   0.00000  -0.00050  -0.00107  -0.00157  -1.21718
   D15        0.83091   0.00001  -0.00035  -0.00127  -0.00163   0.82928
   D16        0.89152   0.00000   0.00007  -0.00117  -0.00110   0.89043
   D17        3.03750  -0.00001  -0.00064  -0.00111  -0.00175   3.03575
   D18       -1.19917   0.00000  -0.00049  -0.00131  -0.00180  -1.20098
   D19       -0.26896   0.00000   0.00169   0.00476   0.00645  -0.26252
   D20        2.90061  -0.00001   0.00070   0.00501   0.00571   2.90632
   D21       -2.44479   0.00001   0.00236   0.00466   0.00702  -2.43777
   D22        0.72478   0.00000   0.00137   0.00492   0.00628   0.73106
   D23        1.85862   0.00003   0.00259   0.00512   0.00771   1.86634
   D24       -1.25499   0.00002   0.00161   0.00537   0.00698  -1.24801
   D25       -2.82754  -0.00003  -0.00362   0.00076  -0.00288  -2.83042
   D26        0.28345  -0.00002  -0.00255   0.00048  -0.00208   0.28137
   D27        3.01559   0.00000   0.00314  -0.00101   0.00211   3.01770
   D28       -0.09845  -0.00001   0.00217  -0.00077   0.00137  -0.09708
   D29       -0.66278  -0.00003   0.00182  -0.00300  -0.00116  -0.66394
   D30       -0.54835  -0.00002  -0.00271  -0.00376  -0.00652  -0.55486
   D31        1.66135   0.00007  -0.00180  -0.00442  -0.00625   1.65510
   D32       -0.99131   0.00001   0.00186   0.00090   0.00277  -0.98854
   D33        1.12851   0.00000   0.00162   0.00081   0.00243   1.13094
   D34       -3.12704   0.00002   0.00170   0.00106   0.00276  -3.12428
   D35       -3.08928   0.00000   0.00147   0.00073   0.00220  -3.08707
   D36       -0.96946  -0.00001   0.00123   0.00064   0.00187  -0.96759
   D37        1.05817   0.00001   0.00131   0.00089   0.00220   1.06037
   D38        1.10699   0.00000   0.00156   0.00079   0.00235   1.10933
   D39       -3.05638  -0.00001   0.00132   0.00070   0.00201  -3.05437
   D40       -1.02875   0.00001   0.00140   0.00095   0.00234  -1.02641
   D41        0.11142  -0.00001  -0.00505  -0.00124  -0.00628   0.10514
   D42       -3.06942   0.00000  -0.00601  -0.00033  -0.00634  -3.07576
   D43       -2.00610   0.00000  -0.00506  -0.00114  -0.00621  -2.01231
   D44        1.09624   0.00001  -0.00602  -0.00024  -0.00626   1.08998
   D45        2.24312  -0.00001  -0.00491  -0.00133  -0.00624   2.23688
   D46       -0.93772   0.00000  -0.00587  -0.00043  -0.00630  -0.94402
   D47        3.10725  -0.00004  -0.00045  -0.00132  -0.00177   3.10548
   D48        0.02434   0.00004   0.00076   0.00133   0.00209   0.02643
   D49       -0.00042  -0.00005   0.00039  -0.00210  -0.00171  -0.00213
   D50       -3.08333   0.00003   0.00159   0.00056   0.00215  -3.08118
   D51       -3.10543   0.00003   0.00049   0.00104   0.00154  -3.10390
   D52        0.01551   0.00002   0.00113   0.00077   0.00190   0.01741
   D53        0.00571   0.00004  -0.00024   0.00175   0.00151   0.00722
   D54        3.12665   0.00003   0.00040   0.00148   0.00187   3.12852
   D55       -0.00512   0.00005  -0.00040   0.00172   0.00132  -0.00380
   D56       -3.01647   0.00006   0.00495   0.00403   0.00898  -3.00749
   D57        3.08313  -0.00002  -0.00149  -0.00069  -0.00218   3.08095
   D58        0.07178  -0.00001   0.00386   0.00163   0.00549   0.07726
   D59       -0.00918  -0.00001   0.00000  -0.00074  -0.00074  -0.00992
   D60        3.09917   0.00000   0.00053  -0.00037   0.00015   3.09932
   D61       -3.13007   0.00000  -0.00064  -0.00047  -0.00111  -3.13118
   D62       -0.02172   0.00001  -0.00011  -0.00010  -0.00021  -0.02194
   D63        0.00873  -0.00002   0.00024  -0.00058  -0.00034   0.00839
   D64        3.00411  -0.00005  -0.00579  -0.00317  -0.00896   2.99515
   D65       -3.09953  -0.00003  -0.00030  -0.00096  -0.00125  -3.10078
   D66       -0.10415  -0.00006  -0.00633  -0.00354  -0.00987  -0.11402
   D67       -2.17546   0.00001   0.00322   0.00109   0.00432  -2.17114
   D68        1.00707   0.00001   0.00338   0.00181   0.00518   1.01225
   D69        2.65211   0.00005   0.00377   0.00184   0.00562   2.65773
   D70       -0.63166  -0.00001   0.00228   0.00091   0.00319  -0.62848
   D71        1.12967   0.00002   0.00993   0.00395   0.01390   1.14357
   D72       -1.97099   0.00002   0.01009   0.00467   0.01476  -1.95623
   D73       -0.32595   0.00006   0.01049   0.00471   0.01519  -0.31075
   D74        2.67346   0.00001   0.00899   0.00378   0.01277   2.68623
   D75       -1.05322   0.00000  -0.00043  -0.00013  -0.00056  -1.05378
   D76        3.09981  -0.00001  -0.00043  -0.00018  -0.00061   3.09920
   D77        1.07753  -0.00001  -0.00046  -0.00029  -0.00076   1.07678
   D78        1.05580   0.00000  -0.00041  -0.00017  -0.00058   1.05522
   D79       -1.07435   0.00000  -0.00041  -0.00022  -0.00063  -1.07499
   D80       -3.09663  -0.00001  -0.00044  -0.00033  -0.00078  -3.09741
   D81        3.14131   0.00000  -0.00028  -0.00010  -0.00038   3.14093
   D82        1.01115   0.00000  -0.00028  -0.00015  -0.00043   1.01072
   D83       -1.01113   0.00000  -0.00031  -0.00027  -0.00058  -1.01170
   D84       -0.09307   0.00000   0.00325   0.00128   0.00453  -0.08854
   D85        3.05694  -0.00001   0.00289   0.00096   0.00385   3.06079
   D86        2.03307   0.00002   0.00343   0.00137   0.00481   2.03787
   D87       -1.10010   0.00001   0.00307   0.00106   0.00412  -1.09598
   D88       -2.22075   0.00001   0.00333   0.00137   0.00469  -2.21605
   D89        0.92927   0.00000   0.00296   0.00105   0.00401   0.93328
   D90       -3.13653   0.00000  -0.00004   0.00063   0.00059  -3.13594
   D91       -0.00860  -0.00002  -0.00039  -0.00090  -0.00130  -0.00989
   D92       -0.00227   0.00002   0.00028   0.00091   0.00119  -0.00109
   D93        3.12566  -0.00001  -0.00008  -0.00063  -0.00071   3.12496
   D94        3.13494   0.00001  -0.00018   0.00063   0.00044   3.13538
   D95        0.00379   0.00002   0.00035   0.00063   0.00097   0.00477
   D96       -0.00024   0.00000  -0.00046   0.00039  -0.00008  -0.00032
   D97       -3.13138   0.00001   0.00006   0.00039   0.00045  -3.13093
   D98        0.00402  -0.00002   0.00001  -0.00190  -0.00189   0.00213
   D99        3.09923   0.00000   0.00219   0.00001   0.00220   3.10143
   D100      -3.12517   0.00000   0.00033  -0.00050  -0.00017  -3.12534
   D101      -0.02996   0.00003   0.00251   0.00141   0.00392  -0.02605
   D102       0.00278  -0.00001   0.00049  -0.00160  -0.00110   0.00167
   D103      -3.12283  -0.00002  -0.00089  -0.00091  -0.00179  -3.12462
   D104       3.13390  -0.00002  -0.00004  -0.00160  -0.00164   3.13226
   D105       0.00830  -0.00003  -0.00141  -0.00091  -0.00232   0.00597
   D106      -0.00413   0.00002  -0.00031   0.00212   0.00182  -0.00231
   D107      -3.09917   0.00000  -0.00248   0.00024  -0.00224  -3.10141
   D108       3.12153   0.00003   0.00107   0.00144   0.00250   3.12403
   D109       0.02649   0.00001  -0.00110  -0.00045  -0.00155   0.02493
   D110       0.34368  -0.00001  -0.00586  -0.00211  -0.00796   0.33572
   D111      -3.03275  -0.00004  -0.00807  -0.00676  -0.01483  -3.04758
   D112       1.86034  -0.00004  -0.00567  -0.00347  -0.00914   1.85120
   D113      -2.93629  -0.00012  -0.00653  -0.00364  -0.01017  -2.94646
   D114      -1.33151   0.00006  -0.00372  -0.00175  -0.00547  -1.33698
   D115      -2.85297   0.00001  -0.00329   0.00015  -0.00314  -2.85611
   D116       0.05379  -0.00001  -0.00550  -0.00451  -0.01001   0.04378
   D117      -1.33631  -0.00001  -0.00310  -0.00122  -0.00431  -1.34062
   D118       0.15025  -0.00009  -0.00396  -0.00139  -0.00535   0.14490
   D119       1.75503   0.00008  -0.00115   0.00050  -0.00064   1.75438
   D120       0.39877   0.00002  -0.00057   0.00215   0.00152   0.40028
   D121      -1.84972   0.00002  -0.00141   0.00323   0.00179  -1.84793
   D122       0.26687  -0.00004   0.00357   0.00027   0.00384   0.27071
   D123      -2.64280  -0.00001   0.00578   0.00488   0.01067  -2.63213
   D124      -1.26865  -0.00002   0.00340   0.00158   0.00497  -1.26368
   D125      -2.74039   0.00007   0.00423   0.00173   0.00596  -2.73443
   D126       1.94879  -0.00011   0.00152  -0.00007   0.00145   1.95024
   D127      -1.89911   0.00001   0.00146   0.00124   0.00269  -1.89642
   D128       1.47440   0.00004   0.00368   0.00585   0.00953   1.48393
   D129       2.84855   0.00004   0.00129   0.00254   0.00383   2.85238
   D130       1.37681   0.00012   0.00212   0.00269   0.00481   1.38163
   D131      -0.21719  -0.00006  -0.00059   0.00090   0.00031  -0.21689
   D132       0.88336   0.00004   0.00396   0.00098   0.00493   0.88829
   D133      -2.27201   0.00006   0.00433   0.00144   0.00577  -2.26624
   D134       0.10551   0.00001  -0.00187  -0.00095  -0.00283   0.10268
   D135      -3.10468   0.00001  -0.00105  -0.00069  -0.00175  -3.10642
   D136      -3.02297  -0.00001  -0.00223  -0.00139  -0.00363  -3.02660
   D137       0.05002  -0.00002  -0.00141  -0.00113  -0.00254   0.04748
   D138      -1.13440   0.00000   0.00060   0.00019   0.00079  -1.13361
   D139       0.90757  -0.00001   0.00053   0.00022   0.00074   0.90831
   D140       3.03706  -0.00002   0.00040  -0.00001   0.00039   3.03745
   D141       1.99406   0.00002   0.00096   0.00063   0.00159   1.99565
   D142      -2.24715   0.00002   0.00088   0.00066   0.00154  -2.24561
   D143      -0.11767   0.00000   0.00076   0.00043   0.00119  -0.11648
   D144       3.06991  -0.00001  -0.00267  -0.00052  -0.00319   3.06672
   D145       1.33716   0.00002  -0.00168  -0.00031  -0.00200   1.33517
   D146      -1.63006   0.00000  -0.00275  -0.00076  -0.00350  -1.63356
   D147      -0.22078  -0.00006  -0.00273  -0.00052  -0.00326  -0.22404
   D148      -1.59820   0.00003   0.00112   0.00116   0.00228  -1.59592
   D149       0.42759   0.00002   0.00088   0.00131   0.00219   0.42977
   D150       2.50152   0.00003   0.00121   0.00128   0.00249   2.50401
   D151       1.61186   0.00003   0.00031   0.00090   0.00120   1.61306
   D152      -2.64554   0.00002   0.00007   0.00104   0.00111  -2.64443
   D153      -0.57161   0.00003   0.00040   0.00102   0.00142  -0.57019
   D154       0.71223   0.00003  -0.00156  -0.00007  -0.00163   0.71059
   D155      -2.48356   0.00004  -0.00105   0.00032  -0.00072  -2.48429
   D156      -1.36055   0.00001  -0.00116  -0.00021  -0.00137  -1.36192
   D157       1.72685   0.00002  -0.00064   0.00018  -0.00046   1.72639
   D158       2.87867   0.00000  -0.00165  -0.00028  -0.00193   2.87674
   D159      -0.31712   0.00002  -0.00113   0.00011  -0.00102  -0.31814
   D160       0.96487   0.00000   0.00295   0.00118   0.00414   0.96901
   D161      -2.11850  -0.00002   0.00242   0.00074   0.00316  -2.11534
   D162       0.03011  -0.00003  -0.00027  -0.00080  -0.00107   0.02904
   D163      -2.94752  -0.00003  -0.00092  -0.00051  -0.00144  -2.94896
   D164       3.11644  -0.00002   0.00021  -0.00039  -0.00018   3.11626
   D165       0.13881  -0.00002  -0.00044  -0.00010  -0.00054   0.13826
   D166      -2.58720   0.00001  -0.00023   0.00017  -0.00007  -2.58727
   D167       0.53725   0.00003  -0.00042  -0.00035  -0.00076   0.53649
   D168      -1.12290  -0.00003  -0.00093  -0.00040  -0.00133  -1.12423
   D169       2.16961   0.00001   0.00032   0.00029   0.00060   2.17021
   D170      -3.07094   0.00004   0.00015   0.00207   0.00222  -3.06872
   D171      -0.99794   0.00003   0.00008   0.00192   0.00201  -0.99594
   D172       1.12649   0.00002   0.00042   0.00180   0.00221   1.12871
   D173       0.23358   0.00004  -0.00048   0.00235   0.00187   0.23545
   D174       2.30657   0.00003  -0.00055   0.00221   0.00166   2.30823
   D175      -1.85217   0.00003  -0.00022   0.00208   0.00186  -1.85031
   D176       1.07073   0.00000   0.00138  -0.00190  -0.00052   1.07021
   D177       3.11892   0.00001   0.00166  -0.00162   0.00004   3.11897
   D178      -1.05319   0.00000   0.00128  -0.00197  -0.00069  -1.05389
   D179      -0.93575   0.00000   0.00134  -0.00221  -0.00087  -0.93662
   D180       1.11245   0.00001   0.00162  -0.00193  -0.00031   1.11214
   D181      -3.05967  -0.00001   0.00124  -0.00228  -0.00105  -3.06071
   D182      -3.04701  -0.00001   0.00155  -0.00266  -0.00111  -3.04813
   D183      -0.99882   0.00000   0.00183  -0.00238  -0.00055  -0.99937
   D184       1.11225  -0.00002   0.00144  -0.00273  -0.00129   1.11096
   D185      -3.07541   0.00000   0.00295  -0.00062   0.00234  -3.07307
   D186      -0.98707   0.00000   0.00286  -0.00056   0.00230  -0.98477
   D187       1.11303   0.00001   0.00290  -0.00048   0.00242   1.11545
   D188      -1.06170  -0.00001   0.00286  -0.00037   0.00249  -1.05921
   D189       1.02664   0.00000   0.00277  -0.00031   0.00246   1.02909
   D190       3.12674   0.00000   0.00281  -0.00023   0.00257   3.12931
   D191       1.03440   0.00000   0.00270   0.00007   0.00277   1.03717
   D192       3.12274   0.00000   0.00261   0.00013   0.00273   3.12548
   D193      -1.06035   0.00000   0.00265   0.00021   0.00285  -1.05749
   D194      -2.42823   0.00000   0.00298   0.00303   0.00602  -2.42222
   D195       0.73890  -0.00002   0.00312   0.00084   0.00397   0.74287
   D196       1.70470   0.00004   0.00303   0.00321   0.00624   1.71093
   D197      -1.41135   0.00003   0.00317   0.00102   0.00419  -1.40716
   D198      -0.28286   0.00001   0.00273   0.00281   0.00554  -0.27732
   D199       2.88428  -0.00001   0.00287   0.00062   0.00349   2.88777
   D200       3.10357  -0.00008  -0.00256  -0.00314  -0.00570   3.09788
   D201      -0.06416  -0.00006  -0.00270  -0.00090  -0.00360  -0.06775
   D202      -3.03882  -0.00003   0.00051   0.00014   0.00065  -3.03817
   D203      -1.31486  -0.00006  -0.00049  -0.00025  -0.00073  -1.31559
   D204       1.65108  -0.00003   0.00060   0.00020   0.00080   1.65188
   D205       0.23246   0.00001   0.00028  -0.00019   0.00009   0.23255
   D206      -0.01728   0.00002   0.00008   0.00110   0.00118  -0.01610
   D207       3.01931   0.00002   0.00203   0.00230   0.00433   3.02365
   D208      -3.13325   0.00000   0.00023  -0.00110  -0.00087  -3.13412
   D209      -0.09666   0.00001   0.00218   0.00010   0.00228  -0.09438
         Item               Value     Threshold  Converged?
 Maximum Force            0.000185     0.000450     YES
 RMS     Force            0.000038     0.000300     YES
 Maximum Displacement     0.049500     0.001800     NO 
 RMS     Displacement     0.009920     0.001200     NO 
 Predicted change in Energy=-7.034801D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.947969    0.868049    1.108159
      2          6           0       -6.216593   -0.171675    0.000091
      3          6           0       -5.150527   -1.282301   -0.066860
      4          6           0       -3.795116   -0.821219   -0.592029
      5          8           0       -3.604644    0.264297   -1.194926
      6          8           0       -2.805174   -1.722903   -0.372610
      7          6           0       -3.145653    3.818323   -2.520342
      8          6           0       -1.814755    3.919432   -3.297295
      9          6           0       -0.766712    2.984770   -2.756204
     10          6           0       -0.827927    2.001860   -1.781976
     11          7           0        0.554901    2.939622   -3.239071
     12          6           0        1.239066    1.952183   -2.570987
     13          7           0        0.424023    1.375153   -1.679189
     14          6           0        3.930564    4.302390    1.732740
     15          6           0        4.337879    2.943954    2.340840
     16          6           0        3.576205    1.784641    1.754905
     17          6           0        2.528360    1.711557    0.850165
     18          7           0        3.851666    0.448277    2.092781
     19          6           0        2.989975   -0.371714    1.405394
     20          7           0        2.179823    0.372221    0.644367
     21          1           0       -4.994169    1.381420    0.933853
     22          1           0       -5.913899    0.390728    2.098717
     23          1           0       -6.739123    1.628110    1.132821
     24          1           0       -7.197472   -0.639164    0.166658
     25          1           0       -6.261279    0.337244   -0.970942
     26          1           0       -4.996112   -1.747894    0.916054
     27          1           0       -5.483878   -2.091291   -0.734814
     28          1           0       -3.532453    2.792803   -2.520160
     29          1           0       -3.898839    4.470730   -2.976636
     30          1           0       -3.015659    4.128508   -1.476194
     31          1           0       -1.997133    3.688691   -4.358251
     32          1           0       -1.446498    4.956322   -3.262413
     33          1           0       -1.673005    1.671583   -1.199138
     34          1           0        0.932516    3.526456   -3.972178
     35          1           0        2.261058    1.666905   -2.759411
     36          1           0        4.115277    4.324500    0.651744
     37          1           0        2.867971    4.512185    1.905511
     38          1           0        4.510607    5.110794    2.191014
     39          1           0        4.179521    2.974694    3.429516
     40          1           0        5.416726    2.788794    2.188249
     41          1           0        2.003278    2.508800    0.353683
     42          1           0        4.562848    0.142114    2.744753
     43          1           0        2.959163   -1.445947    1.477798
     44          8           0       -0.654457   -1.236638   -1.502280
     45          1           0       -0.852132   -0.778301   -2.344023
     46          1           0       -1.858709   -1.471960   -0.843508
     47          6           0        3.317371   -1.938958   -1.925141
     48          8           0        2.538373   -0.949894   -2.040494
     49          7           0        2.840351   -3.209995   -1.715223
     50          6           0        1.412230   -3.519981   -1.737544
     51          6           0        0.719827   -3.433914   -0.371455
     52          8           0        0.993808   -2.492459    0.452599
     53          7           0       -0.226653   -4.366476   -0.134346
     54          1           0        0.896108   -2.767892   -2.347298
     55          1           0        1.266253   -4.507689   -2.189837
     56          1           0        3.501474   -3.968207   -1.597921
     57          1           0       -0.396733   -5.065066   -0.849380
     58          6           0       -1.164001   -4.320362    1.004936
     59          1           0       -1.767255   -5.232236    0.995747
     60          1           0       -0.609533   -4.278130    1.948448
     61          1           0       -1.824145   -3.450598    0.915398
     62          6           0        4.824348   -1.785614   -2.027851
     63          1           0        5.082015   -1.464369   -3.043863
     64          1           0        5.153704   -0.997493   -1.342865
     65          1           0        5.370313   -2.708289   -1.804857
     66          6           0       -1.682950    0.664254    4.626548
     67          1           0       -1.630984   -0.350129    5.052717
     68          1           0       -2.519101    1.157001    5.140254
     69          6           0       -2.023563    0.608727    3.117368
     70          1           0       -3.007180    0.137623    2.971151
     71          1           0       -2.095430    1.622043    2.709015
     72          8           0       -0.702805    0.314496    1.098353
     73          6           0       -1.029816   -0.141990    2.237226
     74          7           0       -0.524025   -1.323995    2.687808
     75          1           0       -0.787504   -1.692690    3.590909
     76          1           0        0.059353   -1.877211    2.054324
     77          6           0       -0.377172    1.429275    4.929677
     78          1           0       -0.443140    2.464728    4.571065
     79          1           0       -0.182143    1.458827    6.008788
     80          1           0        0.487222    0.958567    4.442135
     81         29           0        0.692354   -0.294295   -0.513235
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0984137      0.0755305      0.0710471
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5104.8021841784 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33592 LenP2D=  121737.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001871   -0.000308   -0.000288 Ang=   0.22 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48892184     A.U. after   16 cycles
            NFock= 16  Conv=0.31D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33592 LenP2D=  121737.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000017846   -0.000001003   -0.000007569
      3        6           0.000005196    0.000012283   -0.000001426
      4        6          -0.000128583    0.000025044   -0.000046172
      5        8           0.000032617   -0.000005794   -0.000000498
      6        8           0.000123202   -0.000025488    0.000083594
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000048523   -0.000046678   -0.000009407
      9        6           0.000069562   -0.000027281    0.000085365
     10        6          -0.000042735    0.000001763   -0.000050731
     11        7          -0.000049890    0.000055137   -0.000084125
     12        6           0.000021010    0.000034148   -0.000043806
     13        7          -0.000032865   -0.000076572    0.000012705
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000010469   -0.000018062   -0.000005401
     16        6           0.000016063   -0.000028120    0.000021736
     17        6           0.000043012   -0.000001523    0.000049539
     18        7          -0.000060776    0.000073960   -0.000083022
     19        6           0.000112713   -0.000050741    0.000153205
     20        7          -0.000237117    0.000023230   -0.000197120
     21        1           0.000007757   -0.000002675   -0.000002135
     22        1           0.000005960    0.000006793    0.000001916
     23        1           0.000001771    0.000001471   -0.000005790
     24        1           0.000001181    0.000007134    0.000005751
     25        1          -0.000003302    0.000002002   -0.000000556
     26        1           0.000008961   -0.000007471   -0.000001322
     27        1           0.000015629   -0.000009186   -0.000000561
     28        1          -0.000004787   -0.000007526   -0.000015506
     29        1           0.000007752    0.000002444    0.000005059
     30        1          -0.000004610   -0.000009400   -0.000004415
     31        1           0.000007203    0.000003603    0.000006329
     32        1           0.000008062    0.000008862   -0.000009456
     33        1          -0.000003838    0.000015773   -0.000020832
     34        1           0.000019829   -0.000009346    0.000006577
     35        1          -0.000001165    0.000013128    0.000032455
     36        1           0.000000766   -0.000005393    0.000000962
     37        1           0.000002413   -0.000005739   -0.000001679
     38        1          -0.000000067   -0.000000577    0.000003361
     39        1          -0.000004583    0.000000579   -0.000003531
     40        1          -0.000001350   -0.000006764   -0.000005543
     41        1           0.000016394    0.000007456    0.000009678
     42        1           0.000001732   -0.000011648    0.000018486
     43        1          -0.000007079    0.000010373   -0.000008717
     44        8          -0.000350258   -0.000033600   -0.000170688
     45        1           0.000288903    0.000063556    0.000046071
     46        1          -0.000049087   -0.000097049   -0.000113307
     47        6          -0.000031036    0.000076291   -0.000000077
     48        8          -0.000006728   -0.000063819   -0.000078972
     49        7          -0.000030088   -0.000061111    0.000017902
     50        6           0.000022414    0.000022508    0.000022737
     51        6          -0.000114709   -0.000075467    0.000034342
     52        8           0.000061871   -0.000081522   -0.000068583
     53        7           0.000009006    0.000135142    0.000030887
     54        1           0.000011000    0.000007287   -0.000001789
     55        1          -0.000002542    0.000004986    0.000001378
     56        1           0.000007398    0.000002497   -0.000021789
     57        1           0.000064830   -0.000055080   -0.000020445
     58        6          -0.000002485    0.000034500   -0.000036461
     59        1          -0.000029034    0.000042950    0.000011869
     60        1           0.000006514   -0.000041422   -0.000018301
     61        1           0.000009441   -0.000022607   -0.000001871
     62        6           0.000005123   -0.000004939   -0.000024053
     63        1          -0.000004859   -0.000000760    0.000012081
     64        1           0.000001248    0.000002512    0.000010323
     65        1          -0.000001144   -0.000002328    0.000002010
     66        6          -0.000027842    0.000019937   -0.000009271
     67        1           0.000000899   -0.000000365   -0.000007544
     68        1          -0.000010069   -0.000001302   -0.000000612
     69        6           0.000051563   -0.000032230   -0.000088583
     70        1           0.000016847    0.000010823    0.000052944
     71        1           0.000006564    0.000036702   -0.000009078
     72        8           0.000029024   -0.000040662   -0.000037057
     73        6          -0.000113262   -0.000100431    0.000045271
     74        7          -0.000006819   -0.000002483   -0.000072190
     75        1          -0.000005081    0.000035805   -0.000032300
     76        1           0.000041209   -0.000013695    0.000057801
     77        6           0.000009705    0.000020015    0.000054841
     78        1          -0.000007222   -0.000023460   -0.000013569
     79        1           0.000005145   -0.000001643   -0.000005472
     80        1           0.000000906    0.000001888    0.000006462
     81       29           0.000237926    0.000252629    0.000494239
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000494239 RMS     0.000065489

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000200252 RMS     0.000028126
 Search for a local minimum.
 Step number  34 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
                                                     32   33   34
 DE= -5.66D-06 DEPred=-7.03D-06 R= 8.05D-01
 TightC=F SS=  1.41D+00  RLast= 6.71D-02 DXNew= 1.5461D+00 2.0143D-01
 Trust test= 8.05D-01 RLast= 6.71D-02 DXMaxT set to 9.19D-01
 ITU=  1  1  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00065   0.00177   0.00229   0.00231   0.00232
     Eigenvalues ---    0.00236   0.00240   0.00257   0.00333   0.00400
     Eigenvalues ---    0.00473   0.00544   0.00561   0.00728   0.00735
     Eigenvalues ---    0.00822   0.00915   0.01096   0.01157   0.01236
     Eigenvalues ---    0.01304   0.01380   0.01410   0.01462   0.01528
     Eigenvalues ---    0.01624   0.01791   0.01814   0.01830   0.01895
     Eigenvalues ---    0.01921   0.01975   0.01987   0.02051   0.02170
     Eigenvalues ---    0.02222   0.02259   0.02278   0.02338   0.02425
     Eigenvalues ---    0.02517   0.02604   0.02803   0.02840   0.03167
     Eigenvalues ---    0.03350   0.03374   0.03582   0.03730   0.03841
     Eigenvalues ---    0.03957   0.04019   0.04148   0.04347   0.04617
     Eigenvalues ---    0.04717   0.04745   0.04855   0.04922   0.05201
     Eigenvalues ---    0.05205   0.05364   0.05385   0.05389   0.05392
     Eigenvalues ---    0.05433   0.05447   0.05477   0.05479   0.05520
     Eigenvalues ---    0.05529   0.05624   0.06391   0.06604   0.06902
     Eigenvalues ---    0.07044   0.07365   0.07490   0.07612   0.07849
     Eigenvalues ---    0.08355   0.08369   0.08451   0.09108   0.09324
     Eigenvalues ---    0.09441   0.09628   0.09890   0.09916   0.09964
     Eigenvalues ---    0.10257   0.10547   0.10796   0.11345   0.12042
     Eigenvalues ---    0.12239   0.12303   0.12780   0.12871   0.12929
     Eigenvalues ---    0.13278   0.13553   0.14436   0.14807   0.15097
     Eigenvalues ---    0.15794   0.15898   0.15942   0.15968   0.15970
     Eigenvalues ---    0.15984   0.15990   0.15996   0.15999   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16005   0.16006   0.16009   0.16012   0.16014
     Eigenvalues ---    0.16017   0.16030   0.16042   0.16066   0.16091
     Eigenvalues ---    0.16112   0.16253   0.16276   0.16713   0.18628
     Eigenvalues ---    0.20401   0.21669   0.21729   0.21949   0.22049
     Eigenvalues ---    0.22099   0.22230   0.22405   0.22738   0.22893
     Eigenvalues ---    0.23121   0.23201   0.23542   0.23895   0.24090
     Eigenvalues ---    0.24690   0.24800   0.24998   0.25077   0.25566
     Eigenvalues ---    0.26045   0.26419   0.27772   0.28079   0.28159
     Eigenvalues ---    0.28185   0.28249   0.28333   0.28454   0.29763
     Eigenvalues ---    0.30073   0.30713   0.30926   0.31720   0.31880
     Eigenvalues ---    0.33527   0.33597   0.33615   0.33625   0.33633
     Eigenvalues ---    0.33637   0.33645   0.33694   0.33754   0.33840
     Eigenvalues ---    0.33901   0.33918   0.33939   0.33954   0.33972
     Eigenvalues ---    0.33989   0.34012   0.34024   0.34038   0.34049
     Eigenvalues ---    0.34065   0.34106   0.34116   0.34161   0.34174
     Eigenvalues ---    0.34180   0.34198   0.34264   0.34276   0.34280
     Eigenvalues ---    0.34353   0.34421   0.35156   0.35366   0.36274
     Eigenvalues ---    0.36327   0.36385   0.36532   0.39546   0.39698
     Eigenvalues ---    0.42538   0.42635   0.43347   0.45296   0.45396
     Eigenvalues ---    0.45432   0.45607   0.45619   0.45805   0.45913
     Eigenvalues ---    0.49250   0.49384   0.49659   0.49854   0.52425
     Eigenvalues ---    0.53018   0.55128   0.55174   0.55518   0.58116
     Eigenvalues ---    0.72466   0.74488   0.75725   0.805261000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    34   33   32   31   30
 RFO step:  Lambda=-1.09564180D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    0.99346    0.45264   -0.73571    0.12227    0.16735
 Iteration  1 RMS(Cart)=  0.00553602 RMS(Int)=  0.00000558
 Iteration  2 RMS(Cart)=  0.00001117 RMS(Int)=  0.00000333
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000333
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00000   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00001   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00002   0.00000   0.00000   0.00000   1.76856
    X7        4.76000  -0.00004   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443  -0.00002   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902  -0.00003   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00001   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248  -0.00003   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00001   0.00000   0.00000   0.00000   4.71564
    R1        2.91594   0.00001   0.00006   0.00002   0.00008   2.91602
    R2        2.07325  -0.00001   0.00002   0.00000   0.00002   2.07327
    R3        2.07887   0.00001  -0.00001   0.00000   0.00000   2.07887
    R4        2.07373   0.00000  -0.00001   0.00000  -0.00001   2.07373
    R5        2.91194  -0.00001  -0.00007   0.00001  -0.00006   2.91188
    R6        2.07734   0.00000  -0.00003   0.00001  -0.00002   2.07732
    R7        2.07345   0.00000   0.00000  -0.00001   0.00000   2.07345
    R8        2.88178   0.00002  -0.00007   0.00007   0.00000   2.88178
    R9        2.07590  -0.00001   0.00000   0.00002   0.00002   2.07591
   R10        2.08020   0.00000  -0.00001  -0.00001  -0.00001   2.08019
   R11        2.37393  -0.00003   0.00009  -0.00011  -0.00002   2.37391
   R12        2.56416  -0.00007  -0.00002   0.00005   0.00003   2.56419
   R13        5.97098  -0.00002  -0.00793   0.00287  -0.00506   5.96592
   R14        2.05321   0.00009   0.00144  -0.00064   0.00080   2.05401
   R15        2.91849   0.00004   0.00006  -0.00003   0.00002   2.91851
   R16        2.07122   0.00000   0.00002  -0.00001   0.00002   2.07124
   R17        2.07106   0.00000  -0.00001   0.00001   0.00000   2.07106
   R18        2.07298   0.00000   0.00002   0.00000   0.00001   2.07300
   R19        2.84388   0.00003   0.00007  -0.00005   0.00002   2.84390
   R20        2.08053  -0.00001   0.00000   0.00000   0.00000   2.08052
   R21        2.08039  -0.00001  -0.00001  -0.00001  -0.00002   2.08037
   R22        2.61778  -0.00001  -0.00007  -0.00002  -0.00008   2.61770
   R23        2.66033   0.00007   0.00011   0.00009   0.00020   2.66053
   R24        2.65283  -0.00002   0.00017  -0.00010   0.00006   2.65289
   R25        2.03787  -0.00001   0.00010  -0.00011  -0.00002   2.03786
   R26        2.59757   0.00002   0.00002  -0.00002   0.00000   2.59757
   R27        1.91265  -0.00001  -0.00001   0.00000  -0.00001   1.91264
   R28        2.53009  -0.00003  -0.00001   0.00000  -0.00001   2.53008
   R29        2.03649   0.00000   0.00003  -0.00001   0.00002   2.03650
   R30        3.88131   0.00004   0.00192  -0.00039   0.00152   3.88283
   R31        2.91596  -0.00002  -0.00004  -0.00001  -0.00005   2.91592
   R32        2.07281   0.00000   0.00003  -0.00001   0.00002   2.07284
   R33        2.07265   0.00000   0.00002   0.00000   0.00002   2.07267
   R34        2.07008   0.00000  -0.00002   0.00000  -0.00001   2.07006
   R35        2.84558   0.00000   0.00003  -0.00004   0.00000   2.84557
   R36        2.07976   0.00000  -0.00001  -0.00001  -0.00001   2.07975
   R37        2.07979   0.00000   0.00002   0.00001   0.00003   2.07981
   R38        2.61976   0.00000  -0.00003  -0.00002  -0.00004   2.61972
   R39        2.65633   0.00004   0.00005   0.00006   0.00011   2.65644
   R40        2.64403   0.00000   0.00003   0.00001   0.00004   2.64407
   R41        2.03337   0.00000  -0.00003   0.00001  -0.00001   2.03336
   R42        2.59616  -0.00001  -0.00005  -0.00001  -0.00005   2.59610
   R43        1.91281   0.00000   0.00000   0.00000   0.00000   1.91281
   R44        2.52754  -0.00001   0.00001  -0.00003  -0.00002   2.52752
   R45        2.03545   0.00001   0.00001   0.00002   0.00003   2.03548
   R46        3.77796   0.00006  -0.00017   0.00015  -0.00002   3.77794
   R47        1.84931  -0.00001   0.00006   0.00000   0.00006   1.84937
   R48        2.63180  -0.00002  -0.00209   0.00137  -0.00072   2.63108
   R49        3.62518   0.00006   0.00048   0.00008   0.00055   3.62574
   R50        2.38913   0.00003  -0.00003   0.00002  -0.00001   2.38912
   R51        2.59598  -0.00005  -0.00008  -0.00003  -0.00011   2.59587
   R52        2.86905   0.00000   0.00001  -0.00002  -0.00001   2.86904
   R53        4.69403   0.00007  -0.00221   0.00172  -0.00049   4.69354
   R54        2.76192   0.00003   0.00007   0.00003   0.00010   2.76202
   R55        1.91388   0.00000  -0.00001   0.00001  -0.00001   1.91387
   R56        2.89876  -0.00002   0.00018  -0.00003   0.00014   2.89891
   R57        2.07338   0.00000   0.00003  -0.00002   0.00001   2.07339
   R58        2.07134   0.00000  -0.00003   0.00001  -0.00003   2.07131
   R59        2.42037   0.00000  -0.00009   0.00000  -0.00009   2.42028
   R60        2.55058   0.00011  -0.00002   0.00005   0.00003   2.55061
   R61        4.57284  -0.00004   0.00235  -0.00257  -0.00022   4.57262
   R62        1.91621   0.00001   0.00001   0.00001   0.00002   1.91623
   R63        2.78932  -0.00004   0.00002  -0.00005  -0.00002   2.78930
   R64        2.06622   0.00001   0.00001   0.00001   0.00002   2.06624
   R65        2.06960  -0.00003  -0.00006  -0.00004  -0.00010   2.06950
   R66        2.07035   0.00002   0.00000   0.00010   0.00010   2.07045
   R67        2.07170  -0.00001  -0.00001  -0.00001  -0.00002   2.07168
   R68        2.06907   0.00001   0.00001   0.00001   0.00002   2.06908
   R69        2.06934   0.00000  -0.00002   0.00000  -0.00001   2.06933
   R70        2.08152   0.00000   0.00001  -0.00001   0.00000   2.08153
   R71        2.07513  -0.00001   0.00002  -0.00002   0.00000   2.07513
   R72        2.92555   0.00003  -0.00008   0.00006  -0.00003   2.92553
   R73        2.91668   0.00001   0.00000   0.00002   0.00001   2.91669
   R74        2.07940   0.00001  -0.00007   0.00003  -0.00004   2.07936
   R75        2.06899  -0.00004  -0.00005  -0.00002  -0.00008   2.06892
   R76        2.88192   0.00000  -0.00008  -0.00004  -0.00012   2.88180
   R77        2.39954  -0.00006  -0.00001   0.00003   0.00001   2.39955
   R78        4.18919  -0.00004  -0.00155   0.00016  -0.00139   4.18780
   R79        2.57446   0.00001   0.00000   0.00000   0.00000   2.57446
   R80        1.90942   0.00000   0.00001   0.00001   0.00002   1.90944
   R81        1.93425  -0.00007  -0.00003  -0.00004  -0.00008   1.93418
   R82        2.07450   0.00002   0.00001   0.00003   0.00004   2.07454
   R83        2.07301  -0.00001   0.00003  -0.00003   0.00000   2.07301
   R84        2.07564   0.00000   0.00002   0.00000   0.00002   2.07566
    A1        1.93109   0.00000  -0.00012   0.00006  -0.00006   1.93103
    A2        1.93867   0.00000  -0.00005  -0.00001  -0.00006   1.93861
    A3        1.93620  -0.00001   0.00015  -0.00006   0.00010   1.93630
    A4        1.89564   0.00001   0.00008   0.00001   0.00009   1.89573
    A5        1.88205   0.00000  -0.00003  -0.00001  -0.00005   1.88200
    A6        1.87823   0.00000  -0.00003   0.00001  -0.00002   1.87821
    A7        1.97840   0.00003  -0.00035   0.00015  -0.00020   1.97820
    A8        1.91036  -0.00002   0.00012  -0.00011   0.00001   1.91038
    A9        1.90718   0.00000   0.00002  -0.00003  -0.00001   1.90717
   A10        1.89377  -0.00001   0.00015  -0.00001   0.00013   1.89390
   A11        1.90078  -0.00001   0.00008  -0.00001   0.00007   1.90085
   A12        1.87026   0.00001   0.00000   0.00000   0.00001   1.87027
   A13        1.99539   0.00002  -0.00019   0.00016  -0.00002   1.99536
   A14        1.94320  -0.00001  -0.00010  -0.00004  -0.00014   1.94305
   A15        1.92468  -0.00002   0.00031  -0.00004   0.00027   1.92495
   A16        1.88741   0.00000  -0.00007  -0.00001  -0.00008   1.88733
   A17        1.85708   0.00000   0.00006  -0.00002   0.00004   1.85713
   A18        1.84836   0.00001   0.00001  -0.00007  -0.00005   1.84831
   A19        2.16676  -0.00003   0.00000   0.00010   0.00010   2.16686
   A20        1.97342  -0.00002   0.00016  -0.00018  -0.00003   1.97339
   A21        2.14267   0.00005  -0.00015   0.00009  -0.00005   2.14261
   A22        1.59229  -0.00005   0.00112  -0.00052   0.00061   1.59290
   A23        1.99540   0.00002  -0.00084   0.00034  -0.00050   1.99490
   A24        1.94492  -0.00002  -0.00009  -0.00007  -0.00016   1.94477
   A25        1.92177   0.00002   0.00014  -0.00006   0.00008   1.92185
   A26        1.93716  -0.00001   0.00005  -0.00006  -0.00001   1.93715
   A27        1.89075   0.00000  -0.00001   0.00007   0.00006   1.89081
   A28        1.88203   0.00002  -0.00005   0.00011   0.00006   1.88209
   A29        1.88537   0.00000  -0.00005   0.00001  -0.00003   1.88533
   A30        1.95908  -0.00001   0.00011  -0.00017  -0.00006   1.95902
   A31        1.90532   0.00000  -0.00002  -0.00001  -0.00003   1.90529
   A32        1.91133   0.00000   0.00007   0.00001   0.00008   1.91141
   A33        1.90888   0.00001  -0.00015   0.00007  -0.00008   1.90880
   A34        1.91837   0.00001  -0.00002   0.00004   0.00002   1.91839
   A35        1.85807   0.00000   0.00000   0.00007   0.00007   1.85814
   A36        2.29530   0.00002   0.00036  -0.00003   0.00033   2.29563
   A37        2.15361   0.00002  -0.00034   0.00005  -0.00029   2.15332
   A38        1.83377  -0.00004  -0.00004  -0.00002  -0.00005   1.83372
   A39        1.90588   0.00003   0.00005   0.00002   0.00007   1.90594
   A40        2.25497   0.00000  -0.00001   0.00006   0.00005   2.25503
   A41        2.12066  -0.00003  -0.00008  -0.00009  -0.00017   2.12049
   A42        1.90032   0.00000   0.00001  -0.00003  -0.00001   1.90031
   A43        2.18964  -0.00002  -0.00006  -0.00005  -0.00011   2.18954
   A44        2.19303   0.00002   0.00006   0.00008   0.00014   2.19316
   A45        1.90746  -0.00001   0.00003   0.00000   0.00002   1.90749
   A46        2.18609   0.00003   0.00008   0.00014   0.00022   2.18631
   A47        2.18914  -0.00002  -0.00009  -0.00014  -0.00023   2.18891
   A48        1.87730   0.00001  -0.00006   0.00003  -0.00002   1.87728
   A49        2.11875   0.00002  -0.00029   0.00000  -0.00028   2.11847
   A50        2.27694  -0.00003   0.00025  -0.00038  -0.00012   2.27682
   A51        1.94086   0.00001   0.00004   0.00001   0.00005   1.94090
   A52        1.94126   0.00001   0.00008   0.00003   0.00011   1.94137
   A53        1.92308   0.00000  -0.00006   0.00002  -0.00004   1.92304
   A54        1.89076  -0.00001   0.00000  -0.00005  -0.00005   1.89071
   A55        1.88414   0.00000  -0.00006   0.00000  -0.00006   1.88408
   A56        1.88172   0.00000   0.00000  -0.00001   0.00000   1.88172
   A57        1.97242   0.00000   0.00016  -0.00010   0.00006   1.97248
   A58        1.90420   0.00000   0.00008   0.00002   0.00010   1.90429
   A59        1.90522   0.00000  -0.00010   0.00004  -0.00005   1.90517
   A60        1.91095   0.00000  -0.00011   0.00005  -0.00007   1.91089
   A61        1.91065   0.00000  -0.00005  -0.00002  -0.00007   1.91058
   A62        1.85681   0.00000   0.00002   0.00002   0.00003   1.85685
   A63        2.31428  -0.00001   0.00020  -0.00004   0.00016   2.31444
   A64        2.14038   0.00001  -0.00021   0.00005  -0.00016   2.14021
   A65        1.82851   0.00000   0.00001   0.00000   0.00001   1.82852
   A66        1.91213   0.00001   0.00000  -0.00001   0.00000   1.91212
   A67        2.25352   0.00001  -0.00004   0.00006   0.00003   2.25355
   A68        2.11743  -0.00001   0.00003  -0.00005  -0.00002   2.11741
   A69        1.90102  -0.00002  -0.00003  -0.00002  -0.00005   1.90098
   A70        2.18960  -0.00001   0.00005  -0.00006   0.00000   2.18960
   A71        2.19250   0.00003  -0.00003   0.00007   0.00003   2.19254
   A72        1.90988   0.00002   0.00004   0.00001   0.00005   1.90993
   A73        2.18901  -0.00001   0.00008  -0.00002   0.00006   2.18907
   A74        2.18418  -0.00001  -0.00010   0.00002  -0.00008   2.18410
   A75        1.87323  -0.00001  -0.00003   0.00001  -0.00002   1.87322
   A76        2.20141  -0.00003   0.00013  -0.00032  -0.00019   2.20122
   A77        2.20768   0.00004  -0.00008   0.00028   0.00020   2.20789
   A78        1.88740  -0.00014  -0.00102  -0.00065  -0.00169   1.88571
   A79        1.93393   0.00020   0.00024   0.00065   0.00089   1.93483
   A80        2.03331  -0.00004   0.00001  -0.00063  -0.00060   2.03271
   A81        1.58849   0.00010   0.00209  -0.00010   0.00198   1.59047
   A82        2.12212   0.00000  -0.00005  -0.00009  -0.00014   2.12199
   A83        2.12516  -0.00001  -0.00003   0.00005   0.00002   2.12518
   A84        2.03583   0.00001   0.00008   0.00004   0.00012   2.03595
   A85        2.22471  -0.00001   0.00111  -0.00063   0.00048   2.22519
   A86        2.13318   0.00005  -0.00019   0.00006  -0.00013   2.13305
   A87        2.07567  -0.00002   0.00005   0.00004   0.00009   2.07576
   A88        2.07240  -0.00004   0.00013  -0.00009   0.00004   2.07244
   A89        1.99935   0.00001  -0.00026   0.00006  -0.00019   1.99916
   A90        1.89943   0.00002   0.00002   0.00006   0.00008   1.89951
   A91        1.90451  -0.00002  -0.00007  -0.00004  -0.00011   1.90440
   A92        1.81742  -0.00002   0.00008   0.00004   0.00012   1.81754
   A93        1.93684   0.00001   0.00007  -0.00003   0.00004   1.93688
   A94        1.90256   0.00000   0.00017  -0.00008   0.00009   1.90265
   A95        2.11491  -0.00001  -0.00029   0.00021  -0.00008   2.11483
   A96        2.01996  -0.00004  -0.00013   0.00006  -0.00006   2.01990
   A97        2.14701   0.00005   0.00043  -0.00026   0.00016   2.14717
   A98        1.96521   0.00008   0.00010   0.00056   0.00067   1.96588
   A99        2.05981   0.00001  -0.00020   0.00010  -0.00010   2.05971
   A100       2.16437   0.00003   0.00033  -0.00018   0.00015   2.16452
   A101       2.04798  -0.00003  -0.00025   0.00001  -0.00024   2.04774
   A102       1.89423   0.00000  -0.00001   0.00006   0.00006   1.89429
   A103       1.92266  -0.00001  -0.00027  -0.00009  -0.00035   1.92231
   A104       1.92236  -0.00001   0.00013   0.00000   0.00012   1.92248
   A105       1.89518   0.00000  -0.00003  -0.00005  -0.00009   1.89510
   A106       1.90599   0.00003   0.00024   0.00024   0.00048   1.90648
   A107       1.92288   0.00000  -0.00006  -0.00016  -0.00021   1.92266
   A108       1.90242   0.00001   0.00008   0.00012   0.00020   1.90263
   A109       1.90599  -0.00001  -0.00016  -0.00010  -0.00026   1.90573
   A110       1.97795   0.00000  -0.00001  -0.00001  -0.00003   1.97792
   A111       1.87357   0.00000   0.00001   0.00001   0.00002   1.87360
   A112       1.89488   0.00000   0.00008   0.00002   0.00009   1.89498
   A113       1.90618   0.00000   0.00000  -0.00003  -0.00003   1.90615
   A114       1.84228   0.00001  -0.00003   0.00005   0.00002   1.84230
   A115       1.93319  -0.00003   0.00006  -0.00009  -0.00003   1.93316
   A116       1.91831  -0.00002  -0.00008   0.00003  -0.00005   1.91826
   A117       1.88032  -0.00002  -0.00014  -0.00002  -0.00016   1.88016
   A118       1.90700  -0.00003  -0.00015   0.00001  -0.00014   1.90686
   A119       1.97727   0.00008   0.00030   0.00003   0.00034   1.97761
   A120       1.91937  -0.00005  -0.00030  -0.00009  -0.00039   1.91899
   A121       1.92286   0.00002   0.00012   0.00000   0.00012   1.92297
   A122       2.02294   0.00000   0.00003  -0.00018  -0.00014   2.02279
   A123       1.86294   0.00000   0.00019   0.00001   0.00020   1.86315
   A124       1.87029   0.00004   0.00009   0.00019   0.00027   1.87056
   A125       1.85784  -0.00001  -0.00011   0.00009  -0.00002   1.85782
   A126       2.36797  -0.00014   0.00031  -0.00127  -0.00096   2.36700
   A127       2.10421   0.00008  -0.00028   0.00019  -0.00010   2.10411
   A128       2.06933   0.00002   0.00031  -0.00017   0.00014   2.06947
   A129       2.10940  -0.00009  -0.00003  -0.00003  -0.00006   2.10934
   A130       2.11226   0.00005   0.00000   0.00008   0.00008   2.11234
   A131       2.06672  -0.00001   0.00000   0.00015   0.00015   2.06686
   A132       2.09968  -0.00004   0.00001  -0.00024  -0.00023   2.09945
   A133       1.93106   0.00000   0.00010  -0.00003   0.00007   1.93113
   A134       1.93581  -0.00001  -0.00002  -0.00003  -0.00005   1.93576
   A135       1.94572   0.00000  -0.00004   0.00007   0.00002   1.94574
   A136       1.88244   0.00000  -0.00004   0.00006   0.00002   1.88246
   A137       1.88232   0.00000  -0.00002  -0.00005  -0.00007   1.88225
   A138       1.88417   0.00000   0.00002  -0.00001   0.00001   1.88418
   A139       1.72634   0.00003   0.00003   0.00017   0.00019   1.72653
   A140       1.58567  -0.00005  -0.00001  -0.00016  -0.00017   1.58550
   A141       1.53337  -0.00006   0.00024  -0.00093  -0.00069   1.53268
   A142       1.67825   0.00000   0.00019  -0.00053  -0.00035   1.67791
   A143       2.96615   0.00002   0.00004  -0.00014  -0.00009   2.96606
   A144       1.46164   0.00001  -0.00059  -0.00008  -0.00068   1.46097
   A145       1.54985   0.00000   0.00085  -0.00031   0.00055   1.55040
   A146       1.52654   0.00002  -0.00042   0.00031  -0.00011   1.52643
   A147       1.64598  -0.00001   0.00084  -0.00033   0.00051   1.64648
   A148       1.41721   0.00001  -0.00084   0.00021  -0.00064   1.41657
   A149       1.63871  -0.00001   0.00011   0.00036   0.00047   1.63919
   A150       1.48376   0.00000  -0.00087   0.00014  -0.00073   1.48303
   A151       1.60851   0.00006   0.00073   0.00129   0.00201   1.61052
   A152       3.17790   0.00000  -0.00014   0.00036   0.00022   3.17812
   A153       3.27619   0.00003   0.00088  -0.00014   0.00074   3.27693
   A154       3.21163  -0.00007   0.00043  -0.00146  -0.00103   3.21059
   A155       3.21198  -0.00005  -0.00037  -0.00053  -0.00090   3.21108
   A156       3.28218   0.00006   0.00082   0.00080   0.00162   3.28380
   A157       3.28620  -0.00002   0.00096  -0.00001   0.00095   3.28716
    D1        1.07216   0.00001  -0.00058   0.00022  -0.00036   1.07180
    D2       -3.09434   0.00000  -0.00054   0.00023  -0.00032  -3.09466
    D3       -1.05121   0.00000  -0.00046   0.00015  -0.00030  -1.05151
    D4       -1.03466   0.00000  -0.00057   0.00018  -0.00039  -1.03505
    D5        1.08202   0.00000  -0.00054   0.00018  -0.00035   1.08168
    D6        3.12516  -0.00001  -0.00045   0.00011  -0.00034   3.12482
    D7       -3.12293   0.00000  -0.00060   0.00020  -0.00040  -3.12333
    D8       -1.00625   0.00000  -0.00057   0.00021  -0.00036  -1.00661
    D9        1.03688   0.00000  -0.00048   0.00014  -0.00034   1.03654
   D10       -1.23652  -0.00001   0.00046  -0.00047  -0.00001  -1.23653
   D11        0.90880   0.00000   0.00014  -0.00040  -0.00026   0.90854
   D12        2.95526  -0.00001   0.00029  -0.00053  -0.00024   2.95502
   D13        2.92069   0.00000   0.00044  -0.00043   0.00001   2.92070
   D14       -1.21718   0.00000   0.00012  -0.00035  -0.00023  -1.21741
   D15        0.82928  -0.00001   0.00026  -0.00048  -0.00022   0.82906
   D16        0.89043   0.00000   0.00031  -0.00042  -0.00011   0.89032
   D17        3.03575   0.00001  -0.00001  -0.00034  -0.00035   3.03539
   D18       -1.20098   0.00000   0.00013  -0.00048  -0.00034  -1.20132
   D19       -0.26252  -0.00001  -0.00151   0.00193   0.00043  -0.26209
   D20        2.90632   0.00000  -0.00189   0.00180  -0.00009   2.90623
   D21       -2.43777  -0.00001  -0.00118   0.00188   0.00070  -2.43707
   D22        0.73106   0.00000  -0.00157   0.00175   0.00019   0.73125
   D23        1.86634  -0.00002  -0.00119   0.00197   0.00078   1.86712
   D24       -1.24801  -0.00001  -0.00158   0.00184   0.00027  -1.24775
   D25       -2.83042  -0.00001  -0.00141  -0.00009  -0.00149  -2.83191
   D26        0.28137  -0.00002  -0.00099   0.00005  -0.00093   0.28044
   D27        3.01770  -0.00001   0.00111  -0.00011   0.00100   3.01870
   D28       -0.09708   0.00000   0.00073  -0.00024   0.00050  -0.09659
   D29       -0.66394  -0.00004   0.00194  -0.00074   0.00120  -0.66274
   D30       -0.55486  -0.00003   0.00199  -0.00084   0.00118  -0.55368
   D31        1.65510   0.00008   0.00142  -0.00100   0.00042   1.65552
   D32       -0.98854   0.00000   0.00047  -0.00017   0.00029  -0.98825
   D33        1.13094   0.00000   0.00034  -0.00020   0.00014   1.13108
   D34       -3.12428   0.00000   0.00036  -0.00011   0.00025  -3.12404
   D35       -3.08707   0.00000   0.00044  -0.00018   0.00026  -3.08681
   D36       -0.96759   0.00000   0.00031  -0.00021   0.00010  -0.96749
   D37        1.06037   0.00000   0.00033  -0.00012   0.00021   1.06059
   D38        1.10933   0.00000   0.00037  -0.00012   0.00025   1.10959
   D39       -3.05437   0.00000   0.00024  -0.00014   0.00010  -3.05427
   D40       -1.02641   0.00000   0.00027  -0.00006   0.00021  -1.02620
   D41        0.10514   0.00000   0.00053  -0.00138  -0.00085   0.10428
   D42       -3.07576  -0.00001   0.00016  -0.00162  -0.00146  -3.07722
   D43       -2.01231   0.00001   0.00058  -0.00131  -0.00073  -2.01303
   D44        1.08998   0.00000   0.00021  -0.00155  -0.00134   1.08865
   D45        2.23688   0.00001   0.00068  -0.00145  -0.00077   2.23611
   D46       -0.94402  -0.00001   0.00031  -0.00170  -0.00138  -0.94540
   D47        3.10548   0.00002  -0.00020   0.00014  -0.00006   3.10542
   D48        0.02643   0.00001   0.00060   0.00030   0.00089   0.02732
   D49       -0.00213   0.00003   0.00013   0.00035   0.00048  -0.00166
   D50       -3.08118   0.00002   0.00092   0.00051   0.00143  -3.07975
   D51       -3.10390  -0.00002   0.00011  -0.00002   0.00009  -3.10381
   D52        0.01741   0.00000   0.00054   0.00029   0.00084   0.01825
   D53        0.00722  -0.00003  -0.00016  -0.00021  -0.00037   0.00684
   D54        3.12852  -0.00001   0.00027   0.00010   0.00037   3.12890
   D55       -0.00380  -0.00002  -0.00005  -0.00037  -0.00041  -0.00421
   D56       -3.00749   0.00000   0.00036   0.00201   0.00237  -3.00512
   D57        3.08095  -0.00001  -0.00076  -0.00051  -0.00127   3.07968
   D58        0.07726   0.00001  -0.00035   0.00187   0.00151   0.07877
   D59       -0.00992   0.00002   0.00014  -0.00001   0.00013  -0.00979
   D60        3.09932   0.00002   0.00057   0.00013   0.00070   3.10002
   D61       -3.13118  -0.00001  -0.00029  -0.00032  -0.00061  -3.13179
   D62       -0.02194   0.00000   0.00013  -0.00018  -0.00005  -0.02198
   D63        0.00839   0.00000  -0.00006   0.00023   0.00017   0.00856
   D64        2.99515  -0.00001  -0.00057  -0.00240  -0.00297   2.99218
   D65       -3.10078   0.00000  -0.00049   0.00008  -0.00041  -3.10119
   D66       -0.11402  -0.00002  -0.00100  -0.00255  -0.00355  -0.11757
   D67       -2.17114   0.00000   0.00162   0.00040   0.00201  -2.16913
   D68        1.01225   0.00000   0.00134   0.00098   0.00232   1.01457
   D69        2.65773  -0.00001   0.00218   0.00064   0.00282   2.66055
   D70       -0.62848   0.00001   0.00122   0.00065   0.00187  -0.62661
   D71        1.14357   0.00001   0.00216   0.00334   0.00550   1.14907
   D72       -1.95623   0.00002   0.00188   0.00392   0.00581  -1.95043
   D73       -0.31075   0.00001   0.00273   0.00358   0.00631  -0.30444
   D74        2.68623   0.00003   0.00177   0.00359   0.00536   2.69159
   D75       -1.05378   0.00000  -0.00080   0.00025  -0.00055  -1.05433
   D76        3.09920   0.00000  -0.00082   0.00024  -0.00058   3.09862
   D77        1.07678   0.00000  -0.00083   0.00019  -0.00064   1.07614
   D78        1.05522   0.00000  -0.00072   0.00021  -0.00051   1.05471
   D79       -1.07499   0.00000  -0.00074   0.00020  -0.00054  -1.07552
   D80       -3.09741   0.00000  -0.00075   0.00015  -0.00060  -3.09801
   D81        3.14093   0.00000  -0.00071   0.00023  -0.00047   3.14045
   D82        1.01072   0.00000  -0.00072   0.00023  -0.00050   1.01022
   D83       -1.01170   0.00000  -0.00073   0.00017  -0.00056  -1.01226
   D84       -0.08854   0.00000   0.00058   0.00154   0.00212  -0.08642
   D85        3.06079   0.00000   0.00040   0.00119   0.00159   3.06238
   D86        2.03787   0.00001   0.00071   0.00153   0.00224   2.04011
   D87       -1.09598   0.00000   0.00053   0.00118   0.00171  -1.09427
   D88       -2.21605   0.00001   0.00063   0.00157   0.00220  -2.21385
   D89        0.93328   0.00000   0.00045   0.00122   0.00167   0.93495
   D90       -3.13594  -0.00003   0.00002  -0.00092  -0.00090  -3.13684
   D91       -0.00989   0.00000  -0.00038  -0.00028  -0.00066  -0.01056
   D92       -0.00109  -0.00003   0.00018  -0.00062  -0.00044  -0.00153
   D93        3.12496   0.00000  -0.00023   0.00003  -0.00020   3.12476
   D94        3.13538   0.00000  -0.00019  -0.00015  -0.00033   3.13505
   D95        0.00477   0.00001   0.00040   0.00066   0.00106   0.00583
   D96       -0.00032  -0.00001  -0.00033  -0.00041  -0.00074  -0.00106
   D97       -3.13093   0.00001   0.00026   0.00039   0.00066  -3.13027
   D98        0.00213   0.00005   0.00003   0.00145   0.00148   0.00361
   D99        3.10143   0.00003   0.00061   0.00073   0.00134   3.10276
   D100      -3.12534   0.00002   0.00041   0.00086   0.00127  -3.12408
   D101      -0.02605   0.00001   0.00098   0.00014   0.00112  -0.02493
   D102       0.00167   0.00004   0.00036   0.00134   0.00171   0.00338
   D103      -3.12462   0.00000  -0.00062   0.00013  -0.00049  -3.12511
   D104       3.13226   0.00002  -0.00023   0.00054   0.00031   3.13257
   D105       0.00597  -0.00002  -0.00121  -0.00068  -0.00189   0.00409
   D106      -0.00231  -0.00006  -0.00024  -0.00170  -0.00194  -0.00425
   D107      -3.10141  -0.00004  -0.00083  -0.00095  -0.00178  -3.10319
   D108       3.12403  -0.00001   0.00073  -0.00049   0.00025   3.12428
   D109       0.02493   0.00001   0.00015   0.00026   0.00041   0.02534
   D110       0.33572   0.00004  -0.00301   0.00022  -0.00279   0.33293
   D111      -3.04758  -0.00001  -0.00148  -0.00299  -0.00447  -3.05205
   D112       1.85120  -0.00003  -0.00286  -0.00076  -0.00363   1.84758
   D113      -2.94646  -0.00002  -0.00383  -0.00058  -0.00441  -2.95088
   D114      -1.33698   0.00004  -0.00313   0.00071  -0.00242  -1.33940
   D115      -2.85611   0.00002  -0.00232  -0.00065  -0.00297  -2.85908
   D116       0.04378  -0.00003  -0.00079  -0.00386  -0.00465   0.03913
   D117      -1.34062  -0.00005  -0.00218  -0.00163  -0.00381  -1.34443
   D118       0.14490  -0.00005  -0.00314  -0.00145  -0.00459   0.14030
   D119       1.75438   0.00002  -0.00245  -0.00016  -0.00260   1.75178
   D120       0.40028   0.00003  -0.00088   0.00044  -0.00042   0.39986
   D121      -1.84793   0.00004  -0.00030   0.00128   0.00097  -1.84696
   D122       0.27071  -0.00006  -0.00245  -0.00057  -0.00302   0.26769
   D123      -2.63213  -0.00001  -0.00396   0.00259  -0.00137  -2.63350
   D124      -1.26368   0.00001  -0.00270   0.00037  -0.00232  -1.26599
   D125      -2.73443   0.00000  -0.00159   0.00016  -0.00144  -2.73587
   D126       1.95024  -0.00007  -0.00226  -0.00111  -0.00336   1.94688
   D127      -1.89642  -0.00001  -0.00126   0.00027  -0.00099  -1.89741
   D128       1.48393   0.00004  -0.00277   0.00343   0.00065   1.48458
   D129       2.85238   0.00006  -0.00151   0.00122  -0.00029   2.85209
   D130       1.38163   0.00005  -0.00040   0.00100   0.00059   1.38221
   D131      -0.21689  -0.00001  -0.00108  -0.00026  -0.00134  -0.21823
   D132       0.88829  -0.00001   0.00057   0.00082   0.00140   0.88969
   D133      -2.26624   0.00000   0.00101   0.00049   0.00151  -2.26474
   D134       0.10268   0.00000  -0.00055  -0.00050  -0.00104   0.10164
   D135      -3.10642   0.00001  -0.00077  -0.00031  -0.00107  -3.10750
   D136      -3.02660  -0.00001  -0.00097  -0.00019  -0.00115  -3.02775
   D137       0.04748   0.00000  -0.00119   0.00001  -0.00118   0.04630
   D138      -1.13361   0.00000   0.00008   0.00090   0.00098  -1.13263
   D139       0.90831   0.00000   0.00005   0.00092   0.00098   0.90929
   D140       3.03745  -0.00001  -0.00007   0.00080   0.00073   3.03818
   D141       1.99565   0.00001   0.00050   0.00059   0.00108   1.99673
   D142      -2.24561   0.00001   0.00047   0.00061   0.00108  -2.24453
   D143      -0.11648   0.00000   0.00035   0.00049   0.00084  -0.11564
   D144       3.06672   0.00002   0.00121  -0.00086   0.00035   3.06707
   D145       1.33517  -0.00002   0.00118  -0.00114   0.00004   1.33521
   D146      -1.63356  -0.00003   0.00119  -0.00108   0.00011  -1.63345
   D147      -0.22404  -0.00002   0.00017  -0.00083  -0.00065  -0.22469
   D148      -1.59592   0.00002   0.00063   0.00041   0.00104  -1.59488
   D149       0.42977   0.00001   0.00059   0.00054   0.00113   0.43091
   D150       2.50401   0.00002   0.00078   0.00044   0.00122   2.50523
   D151       1.61306   0.00001   0.00085   0.00022   0.00107   1.61413
   D152      -2.64443   0.00001   0.00082   0.00034   0.00116  -2.64327
   D153      -0.57019   0.00001   0.00100   0.00025   0.00125  -0.56894
   D154       0.71059   0.00002   0.00027   0.00000   0.00028   0.71087
   D155      -2.48429   0.00003   0.00048   0.00021   0.00069  -2.48360
   D156      -1.36192   0.00000   0.00033  -0.00012   0.00021  -1.36171
   D157       1.72639   0.00001   0.00053   0.00008   0.00062   1.72701
   D158       2.87674   0.00000   0.00004  -0.00003   0.00001   2.87675
   D159      -0.31814   0.00002   0.00025   0.00018   0.00042  -0.31771
   D160       0.96901  -0.00005   0.00005   0.00009   0.00014   0.96915
   D161      -2.11534  -0.00006  -0.00016  -0.00014  -0.00030  -2.11563
   D162       0.02904  -0.00003  -0.00157  -0.00064  -0.00222   0.02682
   D163      -2.94896  -0.00002  -0.00073  -0.00009  -0.00082  -2.94978
   D164       3.11626  -0.00002  -0.00139  -0.00041  -0.00180   3.11446
   D165       0.13826  -0.00001  -0.00055   0.00014  -0.00041   0.13785
   D166      -2.58727   0.00002   0.00001   0.00056   0.00058  -2.58669
   D167       0.53649   0.00003   0.00044   0.00013   0.00056   0.53705
   D168      -1.12423   0.00004  -0.00065   0.00051  -0.00014  -1.12437
   D169       2.17021   0.00001   0.00043   0.00030   0.00071   2.17092
   D170      -3.06872   0.00004   0.00469   0.00178   0.00647  -3.06225
   D171      -0.99594   0.00003   0.00449   0.00171   0.00620  -0.98974
   D172       1.12871   0.00001   0.00432   0.00145   0.00577   1.13448
   D173       0.23545   0.00004   0.00552   0.00232   0.00785   0.24330
   D174       2.30823   0.00004   0.00532   0.00225   0.00757   2.31580
   D175      -1.85031   0.00002   0.00515   0.00200   0.00715  -1.84316
   D176       1.07021   0.00000   0.00069  -0.00033   0.00035   1.07057
   D177       3.11897  -0.00001   0.00081  -0.00037   0.00044   3.11941
   D178      -1.05389  -0.00001   0.00078  -0.00038   0.00041  -1.05348
   D179      -0.93662   0.00001   0.00077  -0.00033   0.00044  -0.93618
   D180       1.11214   0.00000   0.00089  -0.00037   0.00052   1.11266
   D181      -3.06071   0.00000   0.00086  -0.00038   0.00049  -3.06023
   D182      -3.04813   0.00002   0.00085  -0.00034   0.00051  -3.04761
   D183      -0.99937   0.00001   0.00098  -0.00038   0.00060  -0.99877
   D184       1.11096   0.00001   0.00095  -0.00039   0.00056   1.11153
   D185      -3.07307   0.00000   0.00060  -0.00108  -0.00048  -3.07355
   D186      -0.98477   0.00000   0.00060  -0.00104  -0.00044  -0.98521
   D187       1.11545   0.00000   0.00058  -0.00103  -0.00045   1.11500
   D188      -1.05921  -0.00001   0.00043  -0.00100  -0.00056  -1.05977
   D189       1.02909  -0.00001   0.00043  -0.00096  -0.00053   1.02857
   D190       3.12931  -0.00001   0.00042  -0.00095  -0.00053   3.12878
   D191       1.03717  -0.00001   0.00036  -0.00100  -0.00065   1.03653
   D192       3.12548  -0.00001   0.00036  -0.00096  -0.00061   3.12487
   D193      -1.05749  -0.00001   0.00034  -0.00096  -0.00062  -1.05811
   D194      -2.42222  -0.00003   0.00089   0.00102   0.00191  -2.42031
   D195       0.74287   0.00001   0.00095   0.00167   0.00263   0.74550
   D196       1.71093   0.00000   0.00119   0.00112   0.00230   1.71324
   D197      -1.40716   0.00005   0.00125   0.00177   0.00302  -1.40415
   D198      -0.27732  -0.00001   0.00098   0.00097   0.00195  -0.27536
   D199       2.88777   0.00003   0.00104   0.00162   0.00267   2.89044
   D200       3.09788   0.00002   0.00055  -0.00004   0.00052   3.09839
   D201      -0.06775  -0.00002   0.00049  -0.00070  -0.00021  -0.06797
   D202      -3.03817  -0.00004  -0.00285   0.00035  -0.00250  -3.04067
   D203      -1.31559  -0.00001  -0.00288   0.00056  -0.00231  -1.31790
   D204       1.65188   0.00001  -0.00286   0.00051  -0.00236   1.64953
   D205       0.23255  -0.00001  -0.00206   0.00021  -0.00185   0.23069
   D206      -0.01610   0.00000   0.00048  -0.00008   0.00040  -0.01570
   D207       3.02365  -0.00002   0.00061  -0.00020   0.00041   3.02406
   D208      -3.13412   0.00004   0.00055   0.00056   0.00112  -3.13301
   D209      -0.09438   0.00002   0.00068   0.00045   0.00113  -0.09325
         Item               Value     Threshold  Converged?
 Maximum Force            0.000200     0.000450     YES
 RMS     Force            0.000028     0.000300     YES
 Maximum Displacement     0.029827     0.001800     NO 
 RMS     Displacement     0.005539     0.001200     NO 
 Predicted change in Energy=-2.914174D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.945171    0.869461    1.108347
      2          6           0       -6.215339   -0.170088    0.000430
      3          6           0       -5.149779   -1.281107   -0.067303
      4          6           0       -3.794621   -0.820547   -0.593580
      5          8           0       -3.604036    0.265035   -1.196304
      6          8           0       -2.804829   -1.722573   -0.374790
      7          6           0       -3.142820    3.824140   -2.516541
      8          6           0       -1.812637    3.922903   -3.295039
      9          6           0       -0.765214    2.987384   -2.754197
     10          6           0       -0.826005    2.005975   -1.778493
     11          7           0        0.555377    2.939208   -3.239868
     12          6           0        1.239346    1.951823   -2.571507
     13          7           0        0.425251    1.377592   -1.677051
     14          6           0        3.934826    4.299177    1.735181
     15          6           0        4.340357    2.940282    2.343387
     16          6           0        3.576322    1.781995    1.758498
     17          6           0        2.529062    1.709960    0.853032
     18          7           0        3.848820    0.445428    2.098210
     19          6           0        2.985372   -0.373519    1.411838
     20          7           0        2.178343    0.371035    0.648121
     21          1           0       -4.991067    1.382057    0.933356
     22          1           0       -5.910867    0.392066    2.098859
     23          1           0       -6.735644    1.630207    1.133580
     24          1           0       -7.196321   -0.637050    0.167812
     25          1           0       -6.260576    0.338910   -0.970534
     26          1           0       -4.994693   -1.746443    0.915638
     27          1           0       -5.483826   -2.090258   -0.734701
     28          1           0       -3.530612    2.798985   -2.514865
     29          1           0       -3.895830    4.476851   -2.972690
     30          1           0       -3.011346    4.135340   -1.472872
     31          1           0       -1.996461    3.691283   -4.355552
     32          1           0       -1.443007    4.959339   -3.261573
     33          1           0       -1.670603    1.677133   -1.194165
     34          1           0        0.932441    3.524591   -3.974409
     35          1           0        2.260646    1.664771   -2.761038
     36          1           0        4.119211    4.320871    0.654109
     37          1           0        2.872601    4.510667    1.908232
     38          1           0        4.516261    5.106778    2.193090
     39          1           0        4.182984    2.971549    3.432184
     40          1           0        5.418820    2.783283    2.189871
     41          1           0        2.005872    2.507657    0.355299
     42          1           0        4.558507    0.138641    2.751513
     43          1           0        2.952385   -1.447632    1.485293
     44          8           0       -0.654060   -1.234706   -1.503815
     45          1           0       -0.853014   -0.774576   -2.344315
     46          1           0       -1.858211   -1.470990   -0.846012
     47          6           0        3.319522   -1.934906   -1.923002
     48          8           0        2.540123   -0.946043   -2.037312
     49          7           0        2.842729   -3.206736   -1.717810
     50          6           0        1.414669   -3.517018   -1.743070
     51          6           0        0.720311   -3.434032   -0.377697
     52          8           0        0.992785   -2.494128    0.448545
     53          7           0       -0.225720   -4.367849   -0.143668
     54          1           0        0.899269   -2.763802   -2.352049
     55          1           0        1.269780   -4.503841   -2.197604
     56          1           0        3.503915   -3.965128   -1.602074
     57          1           0       -0.395510   -5.064016   -0.861144
     58          6           0       -1.164123   -4.325385    0.994871
     59          1           0       -1.762130   -5.240733    0.986724
     60          1           0       -0.610272   -4.278781    1.938478
     61          1           0       -1.828841   -3.459185    0.903997
     62          6           0        4.826630   -1.780267   -2.021687
     63          1           0        5.086624   -1.454918   -3.035786
     64          1           0        5.153685   -0.994575   -1.332807
     65          1           0        5.372622   -2.703425   -1.800801
     66          6           0       -1.687468    0.658764    4.625224
     67          1           0       -1.635791   -0.356309    5.049785
     68          1           0       -2.523910    1.150727    5.139214
     69          6           0       -2.027445    0.605655    3.115829
     70          1           0       -3.011226    0.135169    2.968900
     71          1           0       -2.098620    1.619529    2.708848
     72          8           0       -0.704233    0.314842    1.098067
     73          6           0       -1.033603   -0.144254    2.235216
     74          7           0       -0.530895   -1.328684    2.682874
     75          1           0       -0.796915   -1.700023    3.584157
     76          1           0        0.052842   -1.880885    2.048900
     77          6           0       -0.381919    1.423276    4.930643
     78          1           0       -0.447345    2.459214    4.573270
     79          1           0       -0.188022    1.451406    6.009996
     80          1           0        0.482944    0.953117    4.443383
     81         29           0        0.691872   -0.293620   -0.511813
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0984289      0.0755357      0.0710447
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5104.8740838916 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33595 LenP2D=  121754.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000571    0.000279    0.000065 Ang=  -0.07 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48892634     A.U. after   12 cycles
            NFock= 12  Conv=0.39D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33595 LenP2D=  121754.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000021340   -0.000023042    0.000005601
      3        6           0.000003115    0.000026804   -0.000006651
      4        6          -0.000133069    0.000049595    0.000011206
      5        8           0.000035870   -0.000019500   -0.000022581
      6        8           0.000035210   -0.000086643    0.000005756
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000025097   -0.000013440   -0.000002711
      9        6           0.000000951   -0.000051246   -0.000010515
     10        6          -0.000031746    0.000040226   -0.000040570
     11        7          -0.000012287    0.000035500   -0.000010830
     12        6          -0.000002137    0.000028483    0.000004299
     13        7           0.000019315    0.000014312   -0.000012141
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000001531   -0.000011043   -0.000010519
     16        6          -0.000022914    0.000005987    0.000012678
     17        6          -0.000010729   -0.000013534   -0.000029768
     18        7           0.000048119    0.000055070    0.000038753
     19        6          -0.000046344   -0.000040588   -0.000089896
     20        7          -0.000083622    0.000024629   -0.000008804
     21        1           0.000014572    0.000004329    0.000002121
     22        1           0.000001277    0.000007264    0.000007003
     23        1           0.000008537    0.000003653   -0.000009850
     24        1           0.000002812    0.000012411    0.000004902
     25        1          -0.000004842    0.000002900   -0.000001781
     26        1           0.000006775   -0.000004428   -0.000005375
     27        1           0.000030189   -0.000019996   -0.000003409
     28        1           0.000004374   -0.000013747   -0.000019858
     29        1           0.000006468    0.000005581    0.000002572
     30        1          -0.000005987   -0.000010507   -0.000005442
     31        1           0.000007605   -0.000001856    0.000007210
     32        1           0.000008864    0.000005552   -0.000007299
     33        1          -0.000024984   -0.000009875    0.000006909
     34        1           0.000010002   -0.000005728    0.000001926
     35        1           0.000007130    0.000007294    0.000012519
     36        1           0.000002972    0.000002482    0.000003825
     37        1          -0.000004968    0.000004534    0.000000385
     38        1          -0.000003106   -0.000005158    0.000006641
     39        1          -0.000006837   -0.000008346    0.000003981
     40        1           0.000004514   -0.000005244    0.000000964
     41        1          -0.000000311    0.000001011   -0.000014923
     42        1           0.000005052   -0.000008833    0.000021316
     43        1          -0.000014155    0.000006694   -0.000008758
     44        8          -0.000297055   -0.000060947   -0.000152855
     45        1           0.000221500    0.000054463    0.000066956
     46        1          -0.000009315   -0.000008463   -0.000040314
     47        6          -0.000022334    0.000072642   -0.000022132
     48        8          -0.000012545   -0.000102312   -0.000084421
     49        7          -0.000003504   -0.000054223    0.000007772
     50        6           0.000022159    0.000009356    0.000046444
     51        6          -0.000142399   -0.000079851   -0.000018535
     52        8           0.000075272   -0.000072985    0.000033740
     53        7           0.000040304    0.000120440    0.000017110
     54        1           0.000001616    0.000010139   -0.000009175
     55        1           0.000003412    0.000003054   -0.000002059
     56        1           0.000009421    0.000008627    0.000001833
     57        1           0.000044029   -0.000033007   -0.000011879
     58        6           0.000000824    0.000015878   -0.000034019
     59        1          -0.000023286    0.000033053    0.000012595
     60        1           0.000003189   -0.000028877   -0.000009486
     61        1           0.000002440   -0.000027688    0.000005525
     62        6           0.000014836   -0.000004303   -0.000009803
     63        1           0.000002611   -0.000000267    0.000009541
     64        1          -0.000010008    0.000003841    0.000006909
     65        1          -0.000005142   -0.000001754   -0.000000823
     66        6          -0.000015583    0.000011943    0.000046785
     67        1          -0.000004408   -0.000004039   -0.000012735
     68        1          -0.000007145    0.000001839    0.000006448
     69        6           0.000016951    0.000004899   -0.000051891
     70        1           0.000017555    0.000005681    0.000018001
     71        1           0.000012528    0.000017862    0.000000131
     72        8          -0.000017243   -0.000046370   -0.000025621
     73        6          -0.000011477   -0.000034241   -0.000027654
     74        7          -0.000028025   -0.000039301   -0.000016728
     75        1          -0.000009989    0.000016962   -0.000020527
     76        1           0.000036241   -0.000000430    0.000028471
     77        6           0.000004742    0.000011896    0.000017419
     78        1           0.000000127   -0.000011434   -0.000012534
     79        1           0.000004265    0.000000137   -0.000008703
     80        1           0.000001130    0.000005772    0.000004290
     81       29           0.000237167    0.000192609    0.000379892
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000379892 RMS     0.000049804

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000189791 RMS     0.000023941
 Search for a local minimum.
 Step number  35 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
                                                     32   33   34   35
 DE= -4.50D-06 DEPred=-2.91D-06 R= 1.54D+00
 TightC=F SS=  1.41D+00  RLast= 2.95D-02 DXNew= 1.5461D+00 8.8548D-02
 Trust test= 1.54D+00 RLast= 2.95D-02 DXMaxT set to 9.19D-01
 ITU=  1  1  1  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00065   0.00151   0.00222   0.00230   0.00231
     Eigenvalues ---    0.00233   0.00243   0.00257   0.00311   0.00368
     Eigenvalues ---    0.00472   0.00543   0.00569   0.00713   0.00739
     Eigenvalues ---    0.00814   0.00904   0.01120   0.01160   0.01239
     Eigenvalues ---    0.01314   0.01364   0.01410   0.01456   0.01502
     Eigenvalues ---    0.01625   0.01789   0.01802   0.01826   0.01887
     Eigenvalues ---    0.01950   0.01968   0.01996   0.02050   0.02178
     Eigenvalues ---    0.02244   0.02260   0.02303   0.02421   0.02500
     Eigenvalues ---    0.02566   0.02743   0.02840   0.03034   0.03196
     Eigenvalues ---    0.03356   0.03384   0.03638   0.03803   0.03883
     Eigenvalues ---    0.03982   0.04062   0.04161   0.04353   0.04667
     Eigenvalues ---    0.04716   0.04764   0.04843   0.04916   0.05203
     Eigenvalues ---    0.05217   0.05367   0.05385   0.05388   0.05398
     Eigenvalues ---    0.05435   0.05452   0.05478   0.05479   0.05519
     Eigenvalues ---    0.05529   0.05634   0.06398   0.06646   0.06815
     Eigenvalues ---    0.06919   0.07334   0.07491   0.07584   0.07709
     Eigenvalues ---    0.08352   0.08370   0.08457   0.09109   0.09323
     Eigenvalues ---    0.09448   0.09720   0.09729   0.09910   0.09974
     Eigenvalues ---    0.10124   0.10588   0.10710   0.11314   0.11874
     Eigenvalues ---    0.12226   0.12309   0.12761   0.12844   0.12933
     Eigenvalues ---    0.13244   0.13543   0.14035   0.14934   0.15164
     Eigenvalues ---    0.15853   0.15911   0.15930   0.15967   0.15975
     Eigenvalues ---    0.15984   0.15993   0.15997   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16003
     Eigenvalues ---    0.16006   0.16006   0.16009   0.16010   0.16015
     Eigenvalues ---    0.16021   0.16033   0.16051   0.16062   0.16092
     Eigenvalues ---    0.16113   0.16272   0.16402   0.16724   0.18697
     Eigenvalues ---    0.20414   0.21685   0.21752   0.21973   0.22036
     Eigenvalues ---    0.22087   0.22247   0.22429   0.22735   0.22905
     Eigenvalues ---    0.23104   0.23204   0.23549   0.23892   0.24280
     Eigenvalues ---    0.24688   0.24802   0.25003   0.25076   0.25811
     Eigenvalues ---    0.26237   0.26836   0.27960   0.28135   0.28172
     Eigenvalues ---    0.28217   0.28243   0.28400   0.28611   0.29919
     Eigenvalues ---    0.29953   0.30718   0.30886   0.31722   0.31864
     Eigenvalues ---    0.33528   0.33601   0.33613   0.33626   0.33634
     Eigenvalues ---    0.33637   0.33645   0.33701   0.33756   0.33850
     Eigenvalues ---    0.33902   0.33920   0.33938   0.33953   0.33973
     Eigenvalues ---    0.33994   0.34012   0.34025   0.34041   0.34049
     Eigenvalues ---    0.34080   0.34106   0.34116   0.34167   0.34177
     Eigenvalues ---    0.34182   0.34212   0.34248   0.34277   0.34279
     Eigenvalues ---    0.34360   0.34416   0.35155   0.35440   0.36276
     Eigenvalues ---    0.36324   0.36387   0.36592   0.39554   0.39642
     Eigenvalues ---    0.42497   0.42628   0.43487   0.45296   0.45432
     Eigenvalues ---    0.45557   0.45607   0.45620   0.45802   0.45922
     Eigenvalues ---    0.49243   0.49400   0.49629   0.49870   0.52474
     Eigenvalues ---    0.53117   0.55132   0.55186   0.55514   0.58705
     Eigenvalues ---    0.72514   0.74508   0.75688   0.803621000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    35   34   33   32   31
 RFO step:  Lambda=-7.15129175D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.36485   -0.08724   -0.50395    0.16764    0.05870
 Iteration  1 RMS(Cart)=  0.00393745 RMS(Int)=  0.00000583
 Iteration  2 RMS(Cart)=  0.00000986 RMS(Int)=  0.00000146
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000146
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00001   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00001   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00000   0.00000   0.00000   0.00000   1.76856
    X7        4.76000  -0.00003   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443  -0.00002   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902  -0.00004   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537  -0.00001   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248  -0.00001   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00001   0.00000   0.00000   0.00000   4.71564
    R1        2.91602  -0.00001   0.00006  -0.00004   0.00003   2.91605
    R2        2.07327  -0.00002   0.00002  -0.00004  -0.00002   2.07325
    R3        2.07887   0.00001   0.00000   0.00001   0.00002   2.07888
    R4        2.07373   0.00000  -0.00001   0.00001   0.00000   2.07373
    R5        2.91188   0.00000  -0.00005   0.00001  -0.00004   2.91183
    R6        2.07732   0.00001  -0.00001   0.00000   0.00000   2.07732
    R7        2.07345   0.00000  -0.00001   0.00001   0.00000   2.07345
    R8        2.88178   0.00003   0.00000   0.00003   0.00003   2.88181
    R9        2.07591  -0.00001   0.00001   0.00000   0.00000   2.07592
   R10        2.08019   0.00000  -0.00001   0.00001   0.00000   2.08019
   R11        2.37391  -0.00001  -0.00003   0.00000  -0.00003   2.37388
   R12        2.56419  -0.00006   0.00004  -0.00007  -0.00002   2.56417
   R13        5.96592  -0.00003  -0.00215  -0.00543  -0.00758   5.95834
   R14        2.05401  -0.00001   0.00021   0.00028   0.00048   2.05450
   R15        2.91851   0.00004  -0.00001   0.00014   0.00014   2.91865
   R16        2.07124   0.00000   0.00002  -0.00002   0.00000   2.07124
   R17        2.07106   0.00000   0.00000  -0.00001   0.00000   2.07106
   R18        2.07300   0.00000   0.00001  -0.00001   0.00000   2.07300
   R19        2.84390   0.00003   0.00000   0.00008   0.00008   2.84398
   R20        2.08052  -0.00001   0.00000  -0.00002  -0.00002   2.08051
   R21        2.08037  -0.00001  -0.00002  -0.00001  -0.00003   2.08034
   R22        2.61770   0.00002  -0.00005   0.00001  -0.00004   2.61766
   R23        2.66053   0.00001   0.00017   0.00000   0.00017   2.66070
   R24        2.65289  -0.00004   0.00004  -0.00004   0.00000   2.65289
   R25        2.03786  -0.00002   0.00003  -0.00008  -0.00005   2.03781
   R26        2.59757   0.00001  -0.00002   0.00004   0.00002   2.59759
   R27        1.91264   0.00000   0.00000  -0.00001  -0.00001   1.91263
   R28        2.53008  -0.00003   0.00000  -0.00004  -0.00004   2.53004
   R29        2.03650  -0.00001   0.00001  -0.00001   0.00000   2.03650
   R30        3.88283  -0.00003   0.00088   0.00014   0.00102   3.88385
   R31        2.91592  -0.00001  -0.00004  -0.00004  -0.00007   2.91585
   R32        2.07284   0.00000   0.00001   0.00000   0.00001   2.07285
   R33        2.07267  -0.00001   0.00002  -0.00001   0.00001   2.07268
   R34        2.07006   0.00001  -0.00001   0.00001   0.00001   2.07007
   R35        2.84557   0.00000   0.00000   0.00001   0.00001   2.84558
   R36        2.07975   0.00000  -0.00001   0.00000  -0.00001   2.07974
   R37        2.07981  -0.00001   0.00002  -0.00001   0.00001   2.07982
   R38        2.61972   0.00001  -0.00004   0.00003  -0.00001   2.61971
   R39        2.65644   0.00002   0.00009   0.00002   0.00011   2.65655
   R40        2.64407  -0.00002   0.00004  -0.00002   0.00002   2.64409
   R41        2.03336   0.00000  -0.00001   0.00001   0.00000   2.03336
   R42        2.59610   0.00001  -0.00004   0.00001  -0.00003   2.59607
   R43        1.91281   0.00000  -0.00001   0.00000   0.00000   1.91281
   R44        2.52752  -0.00001  -0.00002  -0.00001  -0.00003   2.52749
   R45        2.03548   0.00001   0.00003  -0.00001   0.00002   2.03550
   R46        3.77794   0.00004   0.00000   0.00015   0.00016   3.77810
   R47        1.84937  -0.00003   0.00004   0.00000   0.00003   1.84940
   R48        2.63108  -0.00003  -0.00002  -0.00030  -0.00032   2.63076
   R49        3.62574  -0.00001   0.00042  -0.00007   0.00035   3.62609
   R50        2.38912   0.00004  -0.00001   0.00004   0.00002   2.38915
   R51        2.59587  -0.00002  -0.00003  -0.00009  -0.00013   2.59575
   R52        2.86904   0.00000  -0.00001  -0.00001  -0.00002   2.86902
   R53        4.69354   0.00006   0.00019  -0.00039  -0.00020   4.69334
   R54        2.76202   0.00001   0.00009   0.00000   0.00008   2.76210
   R55        1.91387   0.00000  -0.00001   0.00001   0.00000   1.91387
   R56        2.89891  -0.00003   0.00014  -0.00013   0.00001   2.89892
   R57        2.07339  -0.00001   0.00000   0.00002   0.00002   2.07340
   R58        2.07131   0.00000  -0.00002   0.00001  -0.00001   2.07129
   R59        2.42028   0.00000  -0.00009   0.00000  -0.00009   2.42019
   R60        2.55061   0.00010   0.00004   0.00013   0.00017   2.55078
   R61        4.57262  -0.00007  -0.00162   0.00069  -0.00094   4.57168
   R62        1.91623   0.00001   0.00001   0.00002   0.00002   1.91625
   R63        2.78930  -0.00003  -0.00001  -0.00007  -0.00007   2.78922
   R64        2.06624   0.00001   0.00002   0.00001   0.00003   2.06627
   R65        2.06950  -0.00002  -0.00007  -0.00004  -0.00012   2.06939
   R66        2.07045   0.00003   0.00009   0.00005   0.00014   2.07058
   R67        2.07168  -0.00001  -0.00001  -0.00002  -0.00004   2.07165
   R68        2.06908   0.00001   0.00001   0.00002   0.00003   2.06911
   R69        2.06933   0.00000  -0.00001   0.00000  -0.00001   2.06932
   R70        2.08153  -0.00001  -0.00001   0.00000   0.00000   2.08152
   R71        2.07513   0.00000   0.00002  -0.00002   0.00000   2.07513
   R72        2.92553   0.00005  -0.00006   0.00015   0.00009   2.92561
   R73        2.91669  -0.00001  -0.00002  -0.00001  -0.00003   2.91665
   R74        2.07936   0.00001  -0.00002   0.00001  -0.00001   2.07935
   R75        2.06892  -0.00002  -0.00007   0.00000  -0.00007   2.06884
   R76        2.88180   0.00001  -0.00012   0.00001  -0.00011   2.88168
   R77        2.39955  -0.00002  -0.00003   0.00005   0.00003   2.39958
   R78        4.18780  -0.00004  -0.00085  -0.00075  -0.00160   4.18620
   R79        2.57446  -0.00002   0.00004  -0.00007  -0.00004   2.57442
   R80        1.90944  -0.00001   0.00001   0.00000   0.00002   1.90945
   R81        1.93418  -0.00004  -0.00007  -0.00002  -0.00009   1.93409
   R82        2.07454   0.00001   0.00004   0.00001   0.00004   2.07458
   R83        2.07301  -0.00001   0.00000  -0.00001  -0.00002   2.07300
   R84        2.07566   0.00000   0.00003  -0.00002   0.00001   2.07566
    A1        1.93103   0.00001  -0.00004   0.00003  -0.00001   1.93102
    A2        1.93861   0.00000  -0.00005   0.00002  -0.00003   1.93859
    A3        1.93630  -0.00002   0.00007  -0.00010  -0.00003   1.93627
    A4        1.89573   0.00000   0.00008   0.00000   0.00008   1.89581
    A5        1.88200   0.00001  -0.00005   0.00004  -0.00001   1.88199
    A6        1.87821   0.00001  -0.00002   0.00002   0.00000   1.87821
    A7        1.97820   0.00005  -0.00013   0.00011  -0.00002   1.97818
    A8        1.91038  -0.00002   0.00000  -0.00005  -0.00005   1.91033
    A9        1.90717  -0.00001  -0.00001   0.00002   0.00001   1.90718
   A10        1.89390  -0.00002   0.00010  -0.00012  -0.00002   1.89388
   A11        1.90085  -0.00002   0.00006  -0.00001   0.00005   1.90090
   A12        1.87027   0.00001  -0.00001   0.00004   0.00003   1.87030
   A13        1.99536   0.00001   0.00007  -0.00015  -0.00008   1.99528
   A14        1.94305   0.00000  -0.00007  -0.00001  -0.00007   1.94298
   A15        1.92495  -0.00003   0.00015  -0.00013   0.00002   1.92497
   A16        1.88733   0.00000  -0.00005   0.00003  -0.00001   1.88731
   A17        1.85713   0.00001  -0.00004   0.00019   0.00015   1.85727
   A18        1.84831   0.00001  -0.00008   0.00010   0.00002   1.84833
   A19        2.16686  -0.00004   0.00012  -0.00020  -0.00009   2.16677
   A20        1.97339   0.00000  -0.00005   0.00006   0.00000   1.97339
   A21        2.14261   0.00004  -0.00006   0.00013   0.00007   2.14269
   A22        1.59290  -0.00007   0.00001   0.00065   0.00066   1.59356
   A23        1.99490   0.00005  -0.00017  -0.00008  -0.00025   1.99466
   A24        1.94477  -0.00001  -0.00011  -0.00006  -0.00016   1.94460
   A25        1.92185   0.00001   0.00005   0.00004   0.00008   1.92193
   A26        1.93715  -0.00001  -0.00003   0.00001  -0.00002   1.93713
   A27        1.89081  -0.00001   0.00004  -0.00006  -0.00003   1.89078
   A28        1.88209   0.00002   0.00004   0.00013   0.00017   1.88225
   A29        1.88533   0.00000   0.00001  -0.00006  -0.00004   1.88529
   A30        1.95902   0.00001  -0.00008   0.00010   0.00002   1.95904
   A31        1.90529  -0.00001  -0.00002  -0.00006  -0.00009   1.90521
   A32        1.91141   0.00000   0.00008  -0.00004   0.00004   1.91145
   A33        1.90880   0.00001  -0.00001  -0.00001  -0.00002   1.90878
   A34        1.91839   0.00000  -0.00002   0.00004   0.00002   1.91841
   A35        1.85814   0.00000   0.00006  -0.00003   0.00003   1.85817
   A36        2.29563  -0.00001   0.00020   0.00003   0.00022   2.29585
   A37        2.15332   0.00004  -0.00022   0.00014  -0.00008   2.15324
   A38        1.83372  -0.00003   0.00003  -0.00017  -0.00014   1.83358
   A39        1.90594   0.00003  -0.00002   0.00016   0.00014   1.90608
   A40        2.25503  -0.00001   0.00004  -0.00002   0.00003   2.25505
   A41        2.12049  -0.00002  -0.00008  -0.00010  -0.00019   2.12030
   A42        1.90031   0.00001  -0.00006   0.00010   0.00004   1.90034
   A43        2.18954  -0.00001  -0.00006  -0.00009  -0.00015   2.18939
   A44        2.19316   0.00001   0.00012   0.00000   0.00012   2.19329
   A45        1.90749   0.00000   0.00003  -0.00002   0.00001   1.90749
   A46        2.18631   0.00001   0.00013   0.00010   0.00024   2.18655
   A47        2.18891  -0.00001  -0.00015  -0.00008  -0.00023   2.18868
   A48        1.87728   0.00000   0.00003  -0.00007  -0.00004   1.87724
   A49        2.11847   0.00004  -0.00024   0.00011  -0.00013   2.11835
   A50        2.27682  -0.00004   0.00008  -0.00034  -0.00024   2.27658
   A51        1.94090   0.00000   0.00003   0.00002   0.00005   1.94095
   A52        1.94137  -0.00001   0.00009  -0.00005   0.00004   1.94140
   A53        1.92304   0.00000  -0.00003   0.00002   0.00000   1.92303
   A54        1.89071   0.00000  -0.00005   0.00000  -0.00004   1.89066
   A55        1.88408   0.00000  -0.00002  -0.00001  -0.00004   1.88404
   A56        1.88172   0.00000  -0.00002   0.00002   0.00000   1.88171
   A57        1.97248  -0.00002   0.00004  -0.00003   0.00001   1.97249
   A58        1.90429   0.00000   0.00006  -0.00003   0.00003   1.90432
   A59        1.90517   0.00001  -0.00003  -0.00001  -0.00004   1.90512
   A60        1.91089   0.00002  -0.00003   0.00007   0.00004   1.91092
   A61        1.91058   0.00001  -0.00007   0.00003  -0.00004   1.91054
   A62        1.85685   0.00000   0.00003  -0.00002   0.00001   1.85686
   A63        2.31444  -0.00003   0.00010  -0.00005   0.00005   2.31449
   A64        2.14021   0.00003  -0.00010   0.00004  -0.00006   2.14015
   A65        1.82852   0.00000   0.00000   0.00001   0.00001   1.82853
   A66        1.91212   0.00000  -0.00001  -0.00002  -0.00003   1.91209
   A67        2.25355   0.00001   0.00000   0.00008   0.00008   2.25363
   A68        2.11741  -0.00001   0.00000  -0.00006  -0.00006   2.11735
   A69        1.90098  -0.00001  -0.00002  -0.00001  -0.00003   1.90095
   A70        2.18960  -0.00001  -0.00001  -0.00004  -0.00005   2.18955
   A71        2.19254   0.00002   0.00002   0.00006   0.00008   2.19262
   A72        1.90993   0.00001   0.00002   0.00000   0.00002   1.90995
   A73        2.18907  -0.00001   0.00005  -0.00004   0.00001   2.18908
   A74        2.18410   0.00000  -0.00006   0.00003  -0.00003   2.18407
   A75        1.87322   0.00001   0.00000   0.00003   0.00004   1.87325
   A76        2.20122  -0.00001  -0.00013  -0.00008  -0.00021   2.20101
   A77        2.20789   0.00000   0.00014   0.00008   0.00022   2.20810
   A78        1.88571  -0.00010  -0.00128  -0.00105  -0.00233   1.88338
   A79        1.93483   0.00013   0.00072   0.00074   0.00146   1.93629
   A80        2.03271  -0.00002  -0.00051  -0.00024  -0.00074   2.03197
   A81        1.59047   0.00009   0.00093   0.00225   0.00319   1.59366
   A82        2.12199   0.00000  -0.00008  -0.00006  -0.00014   2.12184
   A83        2.12518  -0.00001   0.00003  -0.00001   0.00002   2.12520
   A84        2.03595   0.00000   0.00006   0.00007   0.00013   2.03608
   A85        2.22519  -0.00005   0.00028   0.00009   0.00038   2.22557
   A86        2.13305   0.00004  -0.00007   0.00007   0.00001   2.13306
   A87        2.07576  -0.00001   0.00005   0.00003   0.00008   2.07584
   A88        2.07244  -0.00003   0.00000  -0.00008  -0.00008   2.07236
   A89        1.99916   0.00001  -0.00009   0.00001  -0.00007   1.99909
   A90        1.89951   0.00000   0.00008   0.00006   0.00014   1.89964
   A91        1.90440   0.00000  -0.00012  -0.00007  -0.00019   1.90421
   A92        1.81754   0.00000   0.00009   0.00011   0.00020   1.81774
   A93        1.93688   0.00000   0.00002  -0.00010  -0.00007   1.93681
   A94        1.90265   0.00000   0.00003  -0.00001   0.00002   1.90268
   A95        2.11483   0.00002   0.00000   0.00011   0.00011   2.11495
   A96        2.01990   0.00000   0.00001  -0.00010  -0.00009   2.01980
   A97        2.14717  -0.00002   0.00001  -0.00002  -0.00001   2.14716
   A98        1.96588   0.00002   0.00068  -0.00008   0.00060   1.96648
   A99        2.05971   0.00003  -0.00008   0.00010   0.00002   2.05972
   A100       2.16452  -0.00003   0.00009  -0.00014  -0.00005   2.16447
   A101       2.04774   0.00000  -0.00015  -0.00007  -0.00022   2.04752
   A102       1.89429   0.00000   0.00005   0.00008   0.00013   1.89442
   A103       1.92231  -0.00001  -0.00024  -0.00020  -0.00043   1.92188
   A104       1.92248  -0.00001   0.00015  -0.00004   0.00010   1.92259
   A105       1.89510   0.00000  -0.00008  -0.00005  -0.00013   1.89497
   A106       1.90648   0.00002   0.00032   0.00037   0.00068   1.90716
   A107       1.92266  -0.00001  -0.00019  -0.00015  -0.00034   1.92232
   A108       1.90263   0.00000   0.00013  -0.00001   0.00013   1.90275
   A109       1.90573   0.00001  -0.00017   0.00002  -0.00015   1.90558
   A110       1.97792   0.00001  -0.00003   0.00003   0.00001   1.97793
   A111       1.87360   0.00000   0.00002  -0.00001   0.00001   1.87361
   A112       1.89498   0.00000   0.00007   0.00000   0.00007   1.89505
   A113       1.90615  -0.00001  -0.00002  -0.00005  -0.00007   1.90608
   A114       1.84230   0.00000   0.00007   0.00001   0.00007   1.84238
   A115       1.93316  -0.00001  -0.00008  -0.00001  -0.00009   1.93307
   A116       1.91826   0.00000  -0.00016   0.00009  -0.00007   1.91819
   A117       1.88016   0.00000  -0.00001  -0.00007  -0.00007   1.88008
   A118       1.90686  -0.00001   0.00001  -0.00011  -0.00010   1.90676
   A119       1.97761   0.00001   0.00016   0.00008   0.00024   1.97785
   A120       1.91899  -0.00001  -0.00027  -0.00006  -0.00033   1.91866
   A121       1.92297   0.00001   0.00010   0.00000   0.00010   1.92307
   A122       2.02279  -0.00003  -0.00016  -0.00008  -0.00024   2.02255
   A123       1.86315   0.00000   0.00017  -0.00001   0.00017   1.86331
   A124       1.87056   0.00003   0.00024   0.00003   0.00027   1.87083
   A125       1.85782   0.00001  -0.00005   0.00013   0.00008   1.85790
   A126       2.36700  -0.00019  -0.00025  -0.00102  -0.00127   2.36574
   A127       2.10411   0.00012   0.00004   0.00012   0.00016   2.10427
   A128       2.06947  -0.00003   0.00008  -0.00011  -0.00003   2.06944
   A129       2.10934  -0.00009  -0.00011  -0.00002  -0.00013   2.10922
   A130       2.11234   0.00003   0.00014  -0.00005   0.00009   2.11244
   A131       2.06686   0.00000  -0.00004   0.00022   0.00018   2.06705
   A132       2.09945  -0.00002  -0.00010  -0.00022  -0.00032   2.09913
   A133       1.93113   0.00000   0.00002   0.00003   0.00005   1.93118
   A134       1.93576   0.00000  -0.00003  -0.00003  -0.00006   1.93570
   A135       1.94574   0.00000   0.00001  -0.00002  -0.00001   1.94573
   A136       1.88246   0.00001   0.00005   0.00002   0.00007   1.88252
   A137       1.88225   0.00000  -0.00006   0.00001  -0.00005   1.88220
   A138       1.88418   0.00000   0.00001   0.00000   0.00000   1.88419
   A139       1.72653   0.00004   0.00010   0.00033   0.00043   1.72697
   A140       1.58550  -0.00005  -0.00021   0.00001  -0.00020   1.58531
   A141       1.53268  -0.00006  -0.00065  -0.00050  -0.00115   1.53154
   A142       1.67791   0.00002   0.00014  -0.00049  -0.00035   1.67756
   A143       2.96606   0.00000   0.00006  -0.00044  -0.00039   2.96568
   A144       1.46097   0.00003  -0.00055   0.00002  -0.00053   1.46044
   A145       1.55040  -0.00003   0.00049  -0.00033   0.00017   1.55056
   A146       1.52643   0.00002  -0.00016   0.00044   0.00029   1.52671
   A147       1.64648  -0.00003   0.00047  -0.00037   0.00010   1.64658
   A148       1.41657   0.00004  -0.00043  -0.00009  -0.00052   1.41605
   A149       1.63919  -0.00001   0.00034   0.00005   0.00040   1.63958
   A150       1.48303   0.00004  -0.00035   0.00008  -0.00027   1.48276
   A151       1.61052   0.00000   0.00106   0.00086   0.00192   1.61244
   A152       3.17812  -0.00003   0.00003  -0.00059  -0.00056   3.17755
   A153       3.27693   0.00001   0.00059   0.00001   0.00060   3.27753
   A154       3.21059  -0.00004  -0.00050  -0.00099  -0.00149   3.20910
   A155       3.21108  -0.00001  -0.00064  -0.00001  -0.00065   3.21044
   A156       3.28380   0.00002   0.00116   0.00043   0.00159   3.28539
   A157       3.28716  -0.00004   0.00080  -0.00033   0.00047   3.28762
    D1        1.07180   0.00001  -0.00032   0.00043   0.00011   1.07191
    D2       -3.09466   0.00000  -0.00028   0.00032   0.00004  -3.09462
    D3       -1.05151   0.00000  -0.00029   0.00035   0.00006  -1.05146
    D4       -1.03505   0.00000  -0.00036   0.00040   0.00004  -1.03501
    D5        1.08168   0.00000  -0.00032   0.00029  -0.00004   1.08164
    D6        3.12482  -0.00001  -0.00034   0.00032  -0.00002   3.12480
    D7       -3.12333   0.00001  -0.00036   0.00043   0.00008  -3.12326
    D8       -1.00661   0.00000  -0.00031   0.00032   0.00001  -1.00660
    D9        1.03654   0.00000  -0.00033   0.00035   0.00002   1.03656
   D10       -1.23653  -0.00001  -0.00028   0.00024  -0.00004  -1.23657
   D11        0.90854   0.00000  -0.00035   0.00017  -0.00018   0.90837
   D12        2.95502  -0.00001  -0.00039   0.00020  -0.00019   2.95483
   D13        2.92070  -0.00001  -0.00027   0.00032   0.00005   2.92074
   D14       -1.21741   0.00000  -0.00033   0.00024  -0.00009  -1.21750
   D15        0.82906  -0.00001  -0.00038   0.00028  -0.00010   0.82896
   D16        0.89032   0.00000  -0.00035   0.00034  -0.00001   0.89031
   D17        3.03539   0.00001  -0.00041   0.00027  -0.00014   3.03525
   D18       -1.20132   0.00000  -0.00046   0.00030  -0.00016  -1.20147
   D19       -0.26209  -0.00001   0.00089  -0.00129  -0.00040  -0.26249
   D20        2.90623   0.00002   0.00073  -0.00072   0.00002   2.90625
   D21       -2.43707  -0.00001   0.00096  -0.00120  -0.00024  -2.43731
   D22        0.73125   0.00001   0.00081  -0.00063   0.00018   0.73143
   D23        1.86712  -0.00003   0.00110  -0.00142  -0.00032   1.86679
   D24       -1.24775  -0.00001   0.00094  -0.00085   0.00010  -1.24765
   D25       -2.83191   0.00001   0.00008  -0.00066  -0.00058  -2.83249
   D26        0.28044  -0.00001   0.00025  -0.00129  -0.00105   0.27939
   D27        3.01870  -0.00002  -0.00024   0.00056   0.00031   3.01901
   D28       -0.09659   0.00001  -0.00040   0.00113   0.00073  -0.09586
   D29       -0.66274  -0.00003  -0.00084   0.00229   0.00145  -0.66129
   D30       -0.55368  -0.00001  -0.00031   0.00215   0.00184  -0.55184
   D31        1.65552   0.00005  -0.00093   0.00190   0.00097   1.65649
   D32       -0.98825  -0.00001   0.00024  -0.00076  -0.00052  -0.98877
   D33        1.13108   0.00000   0.00017  -0.00075  -0.00059   1.13049
   D34       -3.12404  -0.00001   0.00027  -0.00085  -0.00058  -3.12462
   D35       -3.08681   0.00000   0.00023  -0.00067  -0.00043  -3.08725
   D36       -0.96749   0.00000   0.00016  -0.00066  -0.00050  -0.96799
   D37        1.06059   0.00000   0.00026  -0.00076  -0.00050   1.06009
   D38        1.10959   0.00000   0.00021  -0.00063  -0.00043   1.10916
   D39       -3.05427   0.00000   0.00013  -0.00062  -0.00050  -3.05477
   D40       -1.02620   0.00000   0.00023  -0.00072  -0.00049  -1.02669
   D41        0.10428   0.00000   0.00081  -0.00200  -0.00119   0.10309
   D42       -3.07722   0.00000   0.00089  -0.00225  -0.00135  -3.07858
   D43       -2.01303   0.00000   0.00090  -0.00198  -0.00109  -2.01412
   D44        1.08865   0.00000   0.00098  -0.00222  -0.00124   1.08740
   D45        2.23611   0.00000   0.00084  -0.00196  -0.00112   2.23499
   D46       -0.94540   0.00000   0.00092  -0.00220  -0.00128  -0.94668
   D47        3.10542   0.00001  -0.00037   0.00052   0.00016   3.10558
   D48        0.02732   0.00000   0.00081  -0.00027   0.00055   0.02787
   D49       -0.00166   0.00001  -0.00043   0.00073   0.00029  -0.00136
   D50       -3.07975   0.00000   0.00075  -0.00006   0.00069  -3.07907
   D51       -3.10381  -0.00001   0.00027  -0.00040  -0.00013  -3.10394
   D52        0.01825   0.00000   0.00052   0.00003   0.00055   0.01880
   D53        0.00684  -0.00001   0.00033  -0.00058  -0.00025   0.00660
   D54        3.12890   0.00000   0.00059  -0.00015   0.00044   3.12933
   D55       -0.00421  -0.00001   0.00038  -0.00061  -0.00024  -0.00445
   D56       -3.00512   0.00000   0.00103   0.00139   0.00242  -3.00271
   D57        3.07968   0.00001  -0.00069   0.00010  -0.00059   3.07910
   D58        0.07877   0.00002  -0.00003   0.00210   0.00207   0.08084
   D59       -0.00979   0.00001  -0.00011   0.00022   0.00011  -0.00968
   D60        3.10002   0.00001   0.00026   0.00029   0.00055   3.10057
   D61       -3.13179   0.00000  -0.00036  -0.00021  -0.00057  -3.13236
   D62       -0.02198   0.00000   0.00001  -0.00014  -0.00013  -0.02211
   D63        0.00856   0.00000  -0.00016   0.00023   0.00008   0.00863
   D64        2.99218   0.00000  -0.00093  -0.00196  -0.00289   2.98929
   D65       -3.10119   0.00000  -0.00054   0.00016  -0.00038  -3.10157
   D66       -0.11757   0.00000  -0.00131  -0.00203  -0.00334  -0.12092
   D67       -2.16913   0.00000   0.00082   0.00104   0.00186  -2.16727
   D68        1.01457   0.00000   0.00102   0.00149   0.00251   1.01708
   D69        2.66055  -0.00002   0.00149   0.00111   0.00261   2.66316
   D70       -0.62661   0.00002   0.00070   0.00144   0.00214  -0.62447
   D71        1.14907   0.00000   0.00166   0.00351   0.00517   1.15423
   D72       -1.95043   0.00001   0.00186   0.00396   0.00582  -1.94461
   D73       -0.30444  -0.00002   0.00233   0.00359   0.00592  -0.29853
   D74        2.69159   0.00003   0.00153   0.00392   0.00545   2.69703
   D75       -1.05433   0.00000  -0.00038   0.00005  -0.00033  -1.05466
   D76        3.09862   0.00000  -0.00041   0.00001  -0.00040   3.09822
   D77        1.07614   0.00000  -0.00047   0.00006  -0.00041   1.07573
   D78        1.05471   0.00000  -0.00036   0.00004  -0.00033   1.05438
   D79       -1.07552   0.00000  -0.00039  -0.00001  -0.00040  -1.07593
   D80       -3.09801   0.00000  -0.00045   0.00004  -0.00041  -3.09842
   D81        3.14045   0.00000  -0.00035   0.00005  -0.00031   3.14015
   D82        1.01022   0.00000  -0.00038   0.00000  -0.00038   1.00984
   D83       -1.01226   0.00000  -0.00044   0.00005  -0.00039  -1.01265
   D84       -0.08642   0.00000   0.00042   0.00216   0.00258  -0.08384
   D85        3.06238   0.00001   0.00014   0.00180   0.00194   3.06432
   D86        2.04011   0.00000   0.00050   0.00215   0.00264   2.04275
   D87       -1.09427   0.00000   0.00022   0.00179   0.00201  -1.09226
   D88       -2.21385   0.00001   0.00048   0.00218   0.00266  -2.21119
   D89        0.93495   0.00001   0.00020   0.00182   0.00202   0.93697
   D90       -3.13684   0.00001  -0.00014   0.00016   0.00002  -3.13682
   D91       -0.01056  -0.00001  -0.00055  -0.00020  -0.00075  -0.01130
   D92       -0.00153   0.00000   0.00011   0.00047   0.00058  -0.00095
   D93        3.12476  -0.00001  -0.00030   0.00011  -0.00019   3.12456
   D94        3.13505   0.00002   0.00003   0.00085   0.00088   3.13593
   D95        0.00583   0.00000   0.00063   0.00039   0.00101   0.00684
   D96       -0.00106   0.00002  -0.00018   0.00058   0.00040  -0.00066
   D97       -3.13027   0.00001   0.00041   0.00012   0.00053  -3.12974
   D98        0.00361  -0.00003   0.00001  -0.00138  -0.00136   0.00225
   D99        3.10276  -0.00002   0.00037  -0.00056  -0.00019   3.10257
   D100      -3.12408  -0.00002   0.00038  -0.00105  -0.00067  -3.12474
   D101      -0.02493  -0.00001   0.00074  -0.00023   0.00051  -0.02442
   D102       0.00338  -0.00004   0.00020  -0.00147  -0.00128   0.00210
   D103      -3.12511  -0.00001  -0.00054  -0.00051  -0.00104  -3.12615
   D104       3.13257  -0.00002  -0.00040  -0.00101  -0.00141   3.13116
   D105       0.00409   0.00001  -0.00113  -0.00004  -0.00118   0.00291
   D106      -0.00425   0.00004  -0.00013   0.00173   0.00161  -0.00265
   D107      -3.10319   0.00004  -0.00048   0.00092   0.00044  -3.10275
   D108       3.12428   0.00001   0.00060   0.00077   0.00137   3.12565
   D109       0.02534   0.00001   0.00025  -0.00005   0.00021   0.02555
   D110       0.33293   0.00003  -0.00177  -0.00029  -0.00206   0.33086
   D111      -3.05205  -0.00002  -0.00304  -0.00233  -0.00538  -3.05742
   D112       1.84758  -0.00003  -0.00253  -0.00083  -0.00337   1.84421
   D113      -2.95088   0.00001  -0.00293  -0.00072  -0.00365  -2.95452
   D114      -1.33940   0.00001  -0.00189   0.00015  -0.00174  -1.34114
   D115      -2.85908   0.00004  -0.00135   0.00068  -0.00067  -2.85975
   D116       0.03913  -0.00002  -0.00262  -0.00137  -0.00399   0.03515
   D117      -1.34443  -0.00003  -0.00211   0.00013  -0.00198  -1.34641
   D118       0.14030   0.00002  -0.00251   0.00025  -0.00226   0.13804
   D119       1.75178   0.00002  -0.00147   0.00112  -0.00035   1.75143
   D120       0.39986   0.00002   0.00061  -0.00116  -0.00055   0.39932
   D121      -1.84696   0.00003   0.00171  -0.00060   0.00110  -1.84585
   D122       0.26769  -0.00005  -0.00183  -0.00217  -0.00400   0.26370
   D123      -2.63350   0.00000  -0.00058  -0.00016  -0.00074  -2.63424
   D124      -1.26599   0.00002  -0.00117  -0.00167  -0.00283  -1.26883
   D125      -2.73587  -0.00003  -0.00070  -0.00180  -0.00250  -2.73836
   D126       1.94688  -0.00004  -0.00169  -0.00266  -0.00435   1.94253
   D127      -1.89741  -0.00001  -0.00028  -0.00118  -0.00146  -1.89887
   D128       1.48458   0.00004   0.00097   0.00083   0.00180   1.48638
   D129       2.85209   0.00005   0.00038  -0.00068  -0.00030   2.85179
   D130       1.38221   0.00001   0.00085  -0.00081   0.00004   1.38225
   D131      -0.21823   0.00000  -0.00015  -0.00167  -0.00181  -0.22004
   D132       0.88969  -0.00003   0.00043   0.00003   0.00047   0.89015
   D133      -2.26474  -0.00002   0.00072   0.00024   0.00097  -2.26377
   D134       0.10164   0.00000  -0.00043  -0.00018  -0.00061   0.10103
   D135      -3.10750   0.00001  -0.00069   0.00012  -0.00057  -3.10807
   D136      -3.02775  -0.00001  -0.00071  -0.00038  -0.00109  -3.02884
   D137       0.04630   0.00000  -0.00096  -0.00008  -0.00104   0.04526
   D138      -1.13263   0.00000   0.00037   0.00090   0.00127  -1.13136
   D139       0.90929   0.00000   0.00038   0.00090   0.00127   0.91056
   D140       3.03818   0.00000   0.00021   0.00088   0.00108   3.03926
   D141       1.99673   0.00001   0.00065   0.00109   0.00174   1.99848
   D142      -2.24453   0.00001   0.00065   0.00109   0.00175  -2.24278
   D143      -0.11564   0.00001   0.00048   0.00107   0.00156  -0.11409
   D144       3.06707   0.00002   0.00062   0.00011   0.00073   3.06780
   D145       1.33521  -0.00003   0.00042  -0.00029   0.00013   1.33534
   D146      -1.63345  -0.00003   0.00035   0.00010   0.00044  -1.63301
   D147      -0.22469   0.00001  -0.00017   0.00005  -0.00011  -0.22480
   D148      -1.59488   0.00000   0.00072  -0.00007   0.00065  -1.59423
   D149       0.43091   0.00001   0.00083   0.00011   0.00095   0.43186
   D150       2.50523   0.00001   0.00085   0.00010   0.00095   2.50618
   D151       1.61413  -0.00001   0.00098  -0.00038   0.00060   1.61473
   D152      -2.64327   0.00000   0.00109  -0.00019   0.00090  -2.64237
   D153      -0.56894   0.00000   0.00111  -0.00021   0.00090  -0.56804
   D154       0.71087   0.00000   0.00039   0.00036   0.00075   0.71162
   D155      -2.48360   0.00001   0.00066   0.00037   0.00103  -2.48257
   D156      -1.36171  -0.00001   0.00028   0.00021   0.00049  -1.36122
   D157       1.72701   0.00000   0.00055   0.00022   0.00077   1.72778
   D158       2.87675   0.00000   0.00019   0.00020   0.00039   2.87714
   D159      -0.31771   0.00000   0.00046   0.00021   0.00067  -0.31705
   D160       0.96915  -0.00004   0.00000  -0.00054  -0.00054   0.96861
   D161      -2.11563  -0.00005  -0.00029  -0.00055  -0.00083  -2.11647
   D162       0.02682  -0.00002  -0.00154  -0.00094  -0.00248   0.02434
   D163      -2.94978   0.00000  -0.00052  -0.00010  -0.00062  -2.95040
   D164       3.11446  -0.00001  -0.00127  -0.00092  -0.00219   3.11227
   D165       0.13785   0.00000  -0.00025  -0.00009  -0.00033   0.13752
   D166      -2.58669   0.00001   0.00053   0.00019   0.00073  -2.58596
   D167       0.53705   0.00000   0.00052  -0.00014   0.00038   0.53743
   D168      -1.12437   0.00004  -0.00006   0.00024   0.00018  -1.12418
   D169       2.17092  -0.00001   0.00070  -0.00022   0.00048   2.17140
   D170      -3.06225   0.00003   0.00435   0.00331   0.00766  -3.05459
   D171      -0.98974   0.00002   0.00414   0.00319   0.00733  -0.98241
   D172       1.13448   0.00000   0.00384   0.00284   0.00668   1.14117
   D173       0.24330   0.00003   0.00535   0.00413   0.00948   0.25278
   D174       2.31580   0.00003   0.00515   0.00400   0.00915   2.32495
   D175      -1.84316   0.00001   0.00485   0.00366   0.00851  -1.83465
   D176       1.07057   0.00000  -0.00054   0.00051  -0.00003   1.07054
   D177       3.11941   0.00000  -0.00043   0.00046   0.00003   3.11944
   D178      -1.05348   0.00000  -0.00052   0.00058   0.00005  -1.05343
   D179      -0.93618   0.00000  -0.00057   0.00055  -0.00003  -0.93621
   D180       1.11266   0.00000  -0.00046   0.00050   0.00004   1.11270
   D181      -3.06023   0.00000  -0.00056   0.00062   0.00006  -3.06017
   D182      -3.04761   0.00000  -0.00068   0.00068  -0.00001  -3.04762
   D183      -0.99877   0.00000  -0.00057   0.00063   0.00006  -0.99871
   D184       1.11153   0.00000  -0.00067   0.00075   0.00007   1.11160
   D185      -3.07355  -0.00001  -0.00072  -0.00055  -0.00127  -3.07482
   D186      -0.98521   0.00000  -0.00067  -0.00052  -0.00119  -0.98640
   D187       1.11500  -0.00001  -0.00067  -0.00056  -0.00123   1.11377
   D188      -1.05977  -0.00001  -0.00072  -0.00055  -0.00127  -1.06105
   D189       1.02857   0.00000  -0.00067  -0.00052  -0.00119   1.02737
   D190       3.12878  -0.00001  -0.00067  -0.00057  -0.00124   3.12754
   D191       1.03653   0.00000  -0.00062  -0.00066  -0.00128   1.03525
   D192       3.12487   0.00000  -0.00056  -0.00063  -0.00120   3.12367
   D193      -1.05811   0.00000  -0.00057  -0.00067  -0.00124  -1.05935
   D194      -2.42031   0.00000   0.00174   0.00105   0.00279  -2.41751
   D195       0.74550   0.00000   0.00139   0.00131   0.00270   0.74819
   D196       1.71324   0.00001   0.00201   0.00117   0.00318   1.71642
   D197      -1.40415   0.00002   0.00166   0.00142   0.00308  -1.40106
   D198      -0.27536   0.00000   0.00173   0.00110   0.00283  -0.27254
   D199       2.89044   0.00000   0.00138   0.00136   0.00273   2.89317
   D200       3.09839   0.00002  -0.00012   0.00085   0.00073   3.09912
   D201      -0.06797   0.00001   0.00024   0.00059   0.00083  -0.06714
   D202      -3.04067  -0.00003  -0.00195  -0.00040  -0.00235  -3.04302
   D203      -1.31790   0.00001  -0.00187   0.00000  -0.00188  -1.31978
   D204       1.64953   0.00002  -0.00179  -0.00038  -0.00217   1.64736
   D205       0.23069  -0.00002  -0.00143  -0.00035  -0.00178   0.22891
   D206      -0.01570   0.00000   0.00059   0.00011   0.00070  -0.01500
   D207       3.02406  -0.00001   0.00069  -0.00048   0.00022   3.02427
   D208      -3.13301   0.00001   0.00024   0.00037   0.00060  -3.13240
   D209      -0.09325  -0.00001   0.00034  -0.00022   0.00012  -0.09313
         Item               Value     Threshold  Converged?
 Maximum Force            0.000190     0.000450     YES
 RMS     Force            0.000024     0.000300     YES
 Maximum Displacement     0.018810     0.001800     NO 
 RMS     Displacement     0.003941     0.001200     NO 
 Predicted change in Energy=-2.027730D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.943756    0.870766    1.108017
      2          6           0       -6.214471   -0.169890    0.001255
      3          6           0       -5.149026   -1.281030   -0.065780
      4          6           0       -3.794102   -0.820984   -0.593152
      5          8           0       -3.603998    0.263806   -1.197422
      6          8           0       -2.804206   -1.722769   -0.373917
      7          6           0       -3.141013    3.827608   -2.514802
      8          6           0       -1.811860    3.923285   -3.295589
      9          6           0       -0.764768    2.987318   -2.754764
     10          6           0       -0.824687    2.008471   -1.776469
     11          7           0        0.554615    2.935569   -3.243605
     12          6           0        1.238631    1.948891   -2.574225
     13          7           0        0.425814    1.378397   -1.676256
     14          6           0        3.937182    4.297452    1.736583
     15          6           0        4.341922    2.938390    2.344848
     16          6           0        3.576601    1.780594    1.760658
     17          6           0        2.530494    1.708997    0.853833
     18          7           0        3.846753    0.443983    2.102313
     19          6           0        2.983429   -0.374527    1.415299
     20          7           0        2.177685    0.370360    0.650581
     21          1           0       -4.989750    1.383184    0.932039
     22          1           0       -5.909040    0.394335    2.098988
     23          1           0       -6.734217    1.631537    1.132841
     24          1           0       -7.195390   -0.636633    0.169605
     25          1           0       -6.260137    0.338132   -0.970200
     26          1           0       -4.993491   -1.745205    0.917640
     27          1           0       -5.483463   -2.090940   -0.732061
     28          1           0       -3.530266    2.803010   -2.511280
     29          1           0       -3.893813    4.480818   -2.970577
     30          1           0       -3.007387    4.140038   -1.471775
     31          1           0       -1.997725    3.689985   -4.355369
     32          1           0       -1.440829    4.959278   -3.264580
     33          1           0       -1.668417    1.682102   -1.189556
     34          1           0        0.930856    3.518725   -3.980327
     35          1           0        2.259115    1.659775   -2.765008
     36          1           0        4.121264    4.318914    0.655449
     37          1           0        2.875153    4.509744    1.909884
     38          1           0        4.519327    5.104706    2.194207
     39          1           0        4.185276    2.970030    3.433734
     40          1           0        5.420159    2.780468    2.190659
     41          1           0        2.008970    2.506810    0.354537
     42          1           0        4.554826    0.137029    2.757286
     43          1           0        2.949471   -1.448597    1.489148
     44          8           0       -0.653920   -1.234047   -1.503762
     45          1           0       -0.855515   -0.772913   -2.343102
     46          1           0       -1.857611   -1.471209   -0.845789
     47          6           0        3.320338   -1.932067   -1.922128
     48          8           0        2.540582   -0.943345   -2.035345
     49          7           0        2.843793   -3.204331   -1.719512
     50          6           0        1.415764   -3.514887   -1.745705
     51          6           0        0.720972   -3.433783   -0.380432
     52          8           0        0.992312   -2.494509    0.446829
     53          7           0       -0.224118   -4.368952   -0.147493
     54          1           0        0.900341   -2.761229   -2.354132
     55          1           0        1.271475   -4.501293   -2.201313
     56          1           0        3.505056   -3.962847   -1.605039
     57          1           0       -0.394436   -5.063380   -0.866544
     58          6           0       -1.162365   -4.328904    0.991211
     59          1           0       -1.754100   -5.248359    0.986685
     60          1           0       -0.608132   -4.275429    1.934158
     61          1           0       -1.832543   -3.467067    0.898092
     62          6           0        4.827478   -1.776524   -2.018729
     63          1           0        5.088532   -1.447748   -3.031429
     64          1           0        5.153358   -0.992944   -1.326869
     65          1           0        5.373609   -2.700138   -1.800129
     66          6           0       -1.689288    0.657592    4.623938
     67          1           0       -1.636600   -0.357578    5.048138
     68          1           0       -2.525812    1.148813    5.138502
     69          6           0       -2.030195    0.604579    3.114701
     70          1           0       -3.013728    0.133320    2.968644
     71          1           0       -2.102375    1.618416    2.707909
     72          8           0       -0.705254    0.316353    1.097624
     73          6           0       -1.036220   -0.144483    2.233621
     74          7           0       -0.534917   -1.330135    2.679552
     75          1           0       -0.802476   -1.703277    3.579642
     76          1           0        0.049088   -1.881674    2.045322
     77          6           0       -0.384199    1.422965    4.929072
     78          1           0       -0.450023    2.458644    4.570956
     79          1           0       -0.190549    1.451859    6.008440
     80          1           0        0.480990    0.952902    4.442287
     81         29           0        0.691321   -0.293146   -0.510290
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0984423      0.0755377      0.0710518
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5105.0338928810 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33596 LenP2D=  121757.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000149    0.000118    0.000003 Ang=  -0.02 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48892916     A.U. after   12 cycles
            NFock= 12  Conv=0.35D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33596 LenP2D=  121757.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000005194   -0.000026677    0.000018058
      3        6          -0.000007991    0.000025658    0.000023647
      4        6          -0.000064313    0.000067792   -0.000047520
      5        8          -0.000001545   -0.000033435   -0.000009566
      6        8          -0.000039621   -0.000091967   -0.000022122
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000006069    0.000019824    0.000007016
      9        6          -0.000055219   -0.000047521   -0.000056478
     10        6           0.000004056    0.000062192   -0.000018176
     11        7           0.000019734   -0.000000243    0.000034308
     12        6          -0.000018650    0.000004471    0.000033673
     13        7           0.000059890    0.000065245   -0.000013458
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000001664    0.000001635   -0.000013911
     16        6          -0.000043066    0.000033280    0.000009107
     17        6           0.000085447    0.000016238    0.000071000
     18        7          -0.000011144   -0.000006881   -0.000017797
     19        6           0.000074874    0.000009509    0.000021582
     20        7          -0.000194365   -0.000031274   -0.000177069
     21        1           0.000007521    0.000005616    0.000007372
     22        1          -0.000003372    0.000002145    0.000005379
     23        1           0.000008148    0.000003459   -0.000007779
     24        1           0.000006784    0.000008985    0.000001958
     25        1          -0.000006051    0.000006736   -0.000001172
     26        1           0.000010691    0.000002316   -0.000006078
     27        1           0.000018499   -0.000025468   -0.000007284
     28        1           0.000005947   -0.000006665   -0.000014873
     29        1           0.000000087    0.000001550   -0.000003095
     30        1          -0.000006169   -0.000007550   -0.000003434
     31        1           0.000006049   -0.000003492    0.000003554
     32        1           0.000004338    0.000000520   -0.000000223
     33        1          -0.000033284   -0.000023500    0.000015600
     34        1          -0.000003401   -0.000000142   -0.000005457
     35        1           0.000010268    0.000002511   -0.000010937
     36        1           0.000002088    0.000005742    0.000005000
     37        1          -0.000007429    0.000008712    0.000001416
     38        1          -0.000004705   -0.000004563    0.000003695
     39        1          -0.000002301   -0.000006861    0.000004930
     40        1           0.000004343   -0.000002962    0.000006146
     41        1          -0.000001535   -0.000000457   -0.000012768
     42        1          -0.000013446   -0.000006232   -0.000005588
     43        1           0.000007008    0.000003440    0.000020817
     44        8          -0.000187462   -0.000046636   -0.000132819
     45        1           0.000130042    0.000021078    0.000084694
     46        1           0.000011440    0.000029228    0.000022637
     47        6           0.000001221    0.000042250    0.000013991
     48        8          -0.000044576   -0.000113823   -0.000116848
     49        7           0.000014077   -0.000019464    0.000000736
     50        6           0.000007783    0.000004667    0.000027346
     51        6          -0.000084106   -0.000035454   -0.000073767
     52        8           0.000051779   -0.000064570    0.000092919
     53        7           0.000025155    0.000054888    0.000011477
     54        1          -0.000008053    0.000010521    0.000004282
     55        1           0.000010769    0.000001507   -0.000003870
     56        1           0.000005848    0.000008798    0.000016129
     57        1           0.000011606   -0.000011197   -0.000005448
     58        6           0.000011039    0.000001415   -0.000016398
     59        1          -0.000011951    0.000014629    0.000008987
     60        1           0.000000286   -0.000013149   -0.000000589
     61        1          -0.000000180   -0.000017965    0.000006985
     62        6           0.000017399   -0.000001258   -0.000010340
     63        1           0.000002732   -0.000002897    0.000004425
     64        1          -0.000011455    0.000003594    0.000002111
     65        1          -0.000005194   -0.000001000   -0.000004835
     66        6          -0.000003498    0.000006061    0.000066116
     67        1          -0.000003831   -0.000007412   -0.000011455
     68        1          -0.000001223    0.000002573    0.000004531
     69        6           0.000018367    0.000031970   -0.000031390
     70        1           0.000013572    0.000000426   -0.000004129
     71        1           0.000008876    0.000000463    0.000008133
     72        8          -0.000016233   -0.000059283   -0.000011084
     73        6          -0.000000651    0.000016714   -0.000032640
     74        7          -0.000014051   -0.000036868    0.000030721
     75        1          -0.000004822   -0.000005439   -0.000006511
     76        1           0.000016339    0.000008547   -0.000002944
     77        6          -0.000004919   -0.000000079   -0.000018480
     78        1           0.000003962    0.000003426   -0.000003969
     79        1           0.000001697    0.000000958   -0.000005575
     80        1          -0.000001006    0.000004064    0.000001189
     81       29           0.000196713    0.000137809    0.000252089
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000252089 RMS     0.000042258

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000126151 RMS     0.000020071
 Search for a local minimum.
 Step number  36 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
                                                     32   33   34   35   36
 DE= -2.81D-06 DEPred=-2.03D-06 R= 1.39D+00
 TightC=F SS=  1.41D+00  RLast= 3.19D-02 DXNew= 1.5461D+00 9.5730D-02
 Trust test= 1.39D+00 RLast= 3.19D-02 DXMaxT set to 9.19D-01
 ITU=  1  1  1  1  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00066   0.00129   0.00211   0.00230   0.00231
     Eigenvalues ---    0.00233   0.00243   0.00261   0.00301   0.00360
     Eigenvalues ---    0.00471   0.00541   0.00567   0.00703   0.00743
     Eigenvalues ---    0.00818   0.00904   0.01120   0.01158   0.01226
     Eigenvalues ---    0.01307   0.01386   0.01407   0.01440   0.01546
     Eigenvalues ---    0.01629   0.01763   0.01809   0.01828   0.01893
     Eigenvalues ---    0.01941   0.01978   0.02008   0.02061   0.02218
     Eigenvalues ---    0.02244   0.02261   0.02325   0.02422   0.02483
     Eigenvalues ---    0.02555   0.02794   0.02826   0.03115   0.03340
     Eigenvalues ---    0.03359   0.03553   0.03648   0.03810   0.03875
     Eigenvalues ---    0.04008   0.04067   0.04181   0.04362   0.04684
     Eigenvalues ---    0.04714   0.04752   0.04865   0.04922   0.05199
     Eigenvalues ---    0.05221   0.05326   0.05385   0.05388   0.05409
     Eigenvalues ---    0.05437   0.05458   0.05472   0.05478   0.05510
     Eigenvalues ---    0.05528   0.05549   0.06048   0.06643   0.06789
     Eigenvalues ---    0.06912   0.07297   0.07490   0.07527   0.07677
     Eigenvalues ---    0.08359   0.08397   0.08462   0.09088   0.09315
     Eigenvalues ---    0.09442   0.09595   0.09836   0.09907   0.10033
     Eigenvalues ---    0.10131   0.10639   0.10680   0.11287   0.11927
     Eigenvalues ---    0.12223   0.12311   0.12709   0.12838   0.12934
     Eigenvalues ---    0.13230   0.13540   0.13775   0.14940   0.15287
     Eigenvalues ---    0.15865   0.15893   0.15943   0.15967   0.15979
     Eigenvalues ---    0.15985   0.15994   0.15997   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16004
     Eigenvalues ---    0.16005   0.16007   0.16007   0.16010   0.16014
     Eigenvalues ---    0.16022   0.16035   0.16051   0.16085   0.16110
     Eigenvalues ---    0.16132   0.16275   0.16369   0.16827   0.18695
     Eigenvalues ---    0.20377   0.21675   0.21745   0.21977   0.22000
     Eigenvalues ---    0.22068   0.22223   0.22447   0.22760   0.22907
     Eigenvalues ---    0.23077   0.23202   0.23547   0.23924   0.24198
     Eigenvalues ---    0.24708   0.24802   0.25005   0.25099   0.25839
     Eigenvalues ---    0.26025   0.26851   0.27960   0.28133   0.28185
     Eigenvalues ---    0.28210   0.28293   0.28351   0.28497   0.29820
     Eigenvalues ---    0.30005   0.30739   0.31086   0.31722   0.31865
     Eigenvalues ---    0.33529   0.33600   0.33614   0.33626   0.33634
     Eigenvalues ---    0.33637   0.33644   0.33693   0.33755   0.33852
     Eigenvalues ---    0.33902   0.33922   0.33947   0.33954   0.33973
     Eigenvalues ---    0.33985   0.34011   0.34026   0.34036   0.34049
     Eigenvalues ---    0.34077   0.34106   0.34117   0.34161   0.34178
     Eigenvalues ---    0.34188   0.34206   0.34244   0.34277   0.34280
     Eigenvalues ---    0.34361   0.34415   0.35178   0.35363   0.36274
     Eigenvalues ---    0.36325   0.36386   0.36584   0.39542   0.39644
     Eigenvalues ---    0.42526   0.42648   0.43447   0.45296   0.45431
     Eigenvalues ---    0.45550   0.45610   0.45619   0.45822   0.45934
     Eigenvalues ---    0.49242   0.49404   0.49583   0.49918   0.52180
     Eigenvalues ---    0.53156   0.55141   0.55187   0.55515   0.57128
     Eigenvalues ---    0.72484   0.74446   0.75721   0.800851000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    36   35   34   33   32
 RFO step:  Lambda=-5.36643243D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    0.98617    0.42228   -0.31933   -0.31909    0.22996
 Iteration  1 RMS(Cart)=  0.00300467 RMS(Int)=  0.00000286
 Iteration  2 RMS(Cart)=  0.00000388 RMS(Int)=  0.00000143
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000143
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00000   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00001   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00001   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00000   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443  -0.00002   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902  -0.00001   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537  -0.00002   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00001   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00001   0.00000   0.00000   0.00000   4.71564
    R1        2.91605  -0.00001   0.00003  -0.00005  -0.00002   2.91603
    R2        2.07325  -0.00001   0.00001  -0.00004  -0.00003   2.07323
    R3        2.07888   0.00001   0.00000   0.00001   0.00001   2.07890
    R4        2.07373   0.00000   0.00000   0.00000   0.00000   2.07372
    R5        2.91183   0.00001  -0.00003   0.00005   0.00002   2.91185
    R6        2.07732   0.00001   0.00000   0.00002   0.00002   2.07733
    R7        2.07345   0.00000  -0.00001   0.00000   0.00000   2.07345
    R8        2.88181   0.00003   0.00002   0.00004   0.00005   2.88186
    R9        2.07592   0.00000  -0.00001   0.00001   0.00000   2.07592
   R10        2.08019   0.00000   0.00000  -0.00001  -0.00001   2.08018
   R11        2.37388   0.00001   0.00001  -0.00009  -0.00008   2.37380
   R12        2.56417  -0.00003  -0.00003   0.00001  -0.00002   2.56415
   R13        5.95834  -0.00004  -0.00535   0.00575   0.00040   5.95874
   R14        2.05450  -0.00006   0.00017  -0.00067  -0.00050   2.05400
   R15        2.91865   0.00000   0.00001   0.00009   0.00011   2.91876
   R16        2.07124   0.00000   0.00001  -0.00002  -0.00001   2.07123
   R17        2.07106   0.00000   0.00000   0.00000   0.00000   2.07106
   R18        2.07300   0.00000   0.00000  -0.00001  -0.00001   2.07299
   R19        2.84398   0.00000   0.00001   0.00000   0.00001   2.84398
   R20        2.08051   0.00000   0.00000  -0.00001  -0.00001   2.08050
   R21        2.08034   0.00000  -0.00002   0.00000  -0.00002   2.08031
   R22        2.61766   0.00003  -0.00003   0.00001  -0.00002   2.61764
   R23        2.66070  -0.00003   0.00010  -0.00001   0.00010   2.66080
   R24        2.65289  -0.00005   0.00000  -0.00009  -0.00010   2.65279
   R25        2.03781  -0.00003   0.00001  -0.00006  -0.00005   2.03776
   R26        2.59759   0.00000   0.00000   0.00001   0.00001   2.59760
   R27        1.91263   0.00000   0.00000   0.00000   0.00000   1.91263
   R28        2.53004   0.00000  -0.00002   0.00002   0.00000   2.53003
   R29        2.03650  -0.00001   0.00000  -0.00001  -0.00001   2.03649
   R30        3.88385  -0.00007   0.00059  -0.00089  -0.00030   3.88355
   R31        2.91585   0.00000  -0.00003   0.00000  -0.00003   2.91582
   R32        2.07285  -0.00001   0.00000  -0.00001   0.00000   2.07284
   R33        2.07268  -0.00001   0.00001  -0.00001   0.00000   2.07268
   R34        2.07007   0.00001   0.00000   0.00001   0.00001   2.07008
   R35        2.84558   0.00000  -0.00001   0.00001   0.00001   2.84559
   R36        2.07974   0.00000  -0.00001   0.00000   0.00000   2.07974
   R37        2.07982  -0.00001   0.00001  -0.00001   0.00000   2.07982
   R38        2.61971   0.00002  -0.00002   0.00004   0.00002   2.61973
   R39        2.65655  -0.00001   0.00006   0.00000   0.00006   2.65661
   R40        2.64409  -0.00002   0.00001  -0.00002  -0.00001   2.64408
   R41        2.03336   0.00000   0.00000   0.00000   0.00000   2.03336
   R42        2.59607   0.00002  -0.00003   0.00003   0.00000   2.59607
   R43        1.91281   0.00000   0.00000   0.00000   0.00000   1.91281
   R44        2.52749  -0.00001  -0.00002   0.00000  -0.00003   2.52746
   R45        2.03550   0.00000   0.00003  -0.00002   0.00001   2.03551
   R46        3.77810   0.00000   0.00002   0.00020   0.00022   3.77832
   R47        1.84940  -0.00004   0.00002  -0.00005  -0.00003   1.84937
   R48        2.63076  -0.00004  -0.00018   0.00111   0.00093   2.63169
   R49        3.62609  -0.00005   0.00017  -0.00001   0.00016   3.62624
   R50        2.38915   0.00004   0.00001   0.00000   0.00001   2.38916
   R51        2.59575   0.00002  -0.00006   0.00006   0.00000   2.59574
   R52        2.86902   0.00000  -0.00001  -0.00001  -0.00002   2.86900
   R53        4.69334   0.00008  -0.00068   0.00320   0.00252   4.69586
   R54        2.76210  -0.00001   0.00006  -0.00003   0.00003   2.76214
   R55        1.91387   0.00000   0.00000   0.00000   0.00000   1.91388
   R56        2.89892  -0.00003   0.00004  -0.00011  -0.00007   2.89885
   R57        2.07340  -0.00001   0.00000  -0.00002  -0.00002   2.07339
   R58        2.07129   0.00001  -0.00001   0.00002   0.00001   2.07130
   R59        2.42019   0.00002  -0.00008   0.00011   0.00003   2.42023
   R60        2.55078   0.00005   0.00011   0.00001   0.00012   2.55090
   R61        4.57168  -0.00008   0.00042  -0.00514  -0.00472   4.56696
   R62        1.91625   0.00000   0.00000   0.00001   0.00002   1.91627
   R63        2.78922   0.00000  -0.00005   0.00001  -0.00004   2.78918
   R64        2.06627   0.00000   0.00002   0.00000   0.00001   2.06628
   R65        2.06939   0.00000  -0.00006  -0.00001  -0.00008   2.06931
   R66        2.07058   0.00002   0.00008   0.00003   0.00010   2.07069
   R67        2.07165   0.00000  -0.00001  -0.00002  -0.00003   2.07162
   R68        2.06911   0.00000   0.00001   0.00002   0.00003   2.06914
   R69        2.06932   0.00000   0.00000   0.00000   0.00000   2.06932
   R70        2.08152  -0.00001  -0.00001  -0.00001  -0.00001   2.08151
   R71        2.07513   0.00000   0.00001   0.00000   0.00001   2.07513
   R72        2.92561   0.00003   0.00000   0.00012   0.00011   2.92573
   R73        2.91665  -0.00001  -0.00001  -0.00004  -0.00005   2.91660
   R74        2.07935   0.00001   0.00000   0.00001   0.00001   2.07936
   R75        2.06884   0.00000  -0.00005   0.00000  -0.00005   2.06879
   R76        2.88168   0.00001  -0.00007   0.00001  -0.00007   2.88161
   R77        2.39958   0.00002  -0.00001  -0.00001  -0.00002   2.39956
   R78        4.18620   0.00000  -0.00109   0.00109   0.00000   4.18621
   R79        2.57442  -0.00003  -0.00001   0.00004   0.00003   2.57445
   R80        1.90945  -0.00001   0.00000   0.00000   0.00000   1.90945
   R81        1.93409   0.00000  -0.00004  -0.00004  -0.00008   1.93401
   R82        2.07458   0.00000   0.00004  -0.00002   0.00002   2.07460
   R83        2.07300  -0.00001  -0.00001   0.00000  -0.00002   2.07298
   R84        2.07566   0.00000   0.00001   0.00001   0.00002   2.07568
    A1        1.93102   0.00001   0.00001   0.00005   0.00006   1.93108
    A2        1.93859   0.00000  -0.00002   0.00001  -0.00001   1.93858
    A3        1.93627  -0.00002   0.00001  -0.00012  -0.00010   1.93616
    A4        1.89581  -0.00001   0.00004  -0.00002   0.00002   1.89583
    A5        1.88199   0.00000  -0.00003   0.00006   0.00003   1.88202
    A6        1.87821   0.00000  -0.00001   0.00002   0.00001   1.87822
    A7        1.97818   0.00004  -0.00003   0.00020   0.00018   1.97836
    A8        1.91033  -0.00001  -0.00003  -0.00003  -0.00006   1.91027
    A9        1.90718  -0.00001   0.00000  -0.00001  -0.00002   1.90716
   A10        1.89388  -0.00001   0.00004  -0.00013  -0.00009   1.89379
   A11        1.90090  -0.00002   0.00001  -0.00004  -0.00004   1.90086
   A12        1.87030   0.00001   0.00001   0.00000   0.00001   1.87031
   A13        1.99528   0.00001   0.00005  -0.00007  -0.00002   1.99526
   A14        1.94298  -0.00001  -0.00002   0.00005   0.00003   1.94301
   A15        1.92497  -0.00002  -0.00001  -0.00015  -0.00017   1.92480
   A16        1.88731   0.00001   0.00002   0.00009   0.00011   1.88743
   A17        1.85727   0.00000  -0.00003   0.00005   0.00002   1.85729
   A18        1.84833   0.00001  -0.00001   0.00005   0.00003   1.84836
   A19        2.16677  -0.00003   0.00003  -0.00013  -0.00011   2.16666
   A20        1.97339   0.00002   0.00002  -0.00002   0.00000   1.97339
   A21        2.14269   0.00002  -0.00004   0.00016   0.00012   2.14281
   A22        1.59356  -0.00006   0.00032  -0.00088  -0.00056   1.59301
   A23        1.99466   0.00005  -0.00029   0.00061   0.00032   1.99498
   A24        1.94460   0.00000  -0.00010   0.00001  -0.00008   1.94452
   A25        1.92193   0.00000   0.00002  -0.00001   0.00001   1.92195
   A26        1.93713  -0.00001  -0.00002  -0.00001  -0.00004   1.93709
   A27        1.89078   0.00000  -0.00002   0.00001   0.00000   1.89078
   A28        1.88225   0.00001   0.00009   0.00004   0.00013   1.88238
   A29        1.88529   0.00000   0.00003  -0.00005  -0.00002   1.88527
   A30        1.95904   0.00000  -0.00005  -0.00007  -0.00012   1.95892
   A31        1.90521  -0.00001  -0.00005  -0.00003  -0.00007   1.90514
   A32        1.91145   0.00000   0.00005   0.00000   0.00005   1.91150
   A33        1.90878   0.00001   0.00003   0.00002   0.00005   1.90883
   A34        1.91841   0.00000  -0.00002   0.00009   0.00007   1.91847
   A35        1.85817   0.00000   0.00004  -0.00001   0.00003   1.85820
   A36        2.29585  -0.00004   0.00010  -0.00022  -0.00012   2.29573
   A37        2.15324   0.00004  -0.00009   0.00026   0.00017   2.15341
   A38        1.83358   0.00000  -0.00001  -0.00004  -0.00004   1.83353
   A39        1.90608   0.00000   0.00002   0.00003   0.00004   1.90612
   A40        2.25505   0.00000   0.00002  -0.00002   0.00001   2.25506
   A41        2.12030   0.00000  -0.00006   0.00000  -0.00006   2.12024
   A42        1.90034  -0.00001  -0.00004   0.00003  -0.00001   1.90034
   A43        2.18939   0.00001  -0.00006   0.00000  -0.00005   2.18933
   A44        2.19329   0.00000   0.00010  -0.00003   0.00007   2.19335
   A45        1.90749   0.00001   0.00003  -0.00005  -0.00002   1.90747
   A46        2.18655  -0.00001   0.00007   0.00010   0.00017   2.18672
   A47        2.18868   0.00000  -0.00009  -0.00006  -0.00015   2.18853
   A48        1.87724   0.00000   0.00000   0.00003   0.00004   1.87727
   A49        2.11835   0.00004  -0.00009   0.00000  -0.00009   2.11826
   A50        2.27658  -0.00004   0.00009  -0.00030  -0.00019   2.27639
   A51        1.94095   0.00000   0.00003  -0.00001   0.00002   1.94096
   A52        1.94140  -0.00001   0.00005  -0.00007  -0.00002   1.94139
   A53        1.92303   0.00000  -0.00002   0.00003   0.00001   1.92305
   A54        1.89066   0.00001  -0.00003   0.00001  -0.00002   1.89065
   A55        1.88404   0.00000  -0.00001   0.00000  -0.00001   1.88404
   A56        1.88171   0.00000  -0.00003   0.00004   0.00001   1.88172
   A57        1.97249  -0.00002   0.00000  -0.00004  -0.00004   1.97245
   A58        1.90432   0.00000   0.00002  -0.00004  -0.00002   1.90430
   A59        1.90512   0.00001  -0.00001  -0.00001  -0.00001   1.90511
   A60        1.91092   0.00001   0.00000   0.00006   0.00007   1.91099
   A61        1.91054   0.00001  -0.00003   0.00004   0.00000   1.91054
   A62        1.85686   0.00000   0.00002  -0.00002   0.00000   1.85686
   A63        2.31449  -0.00003   0.00002  -0.00008  -0.00005   2.31444
   A64        2.14015   0.00003  -0.00002   0.00009   0.00007   2.14022
   A65        1.82853   0.00000   0.00000  -0.00001  -0.00001   1.82851
   A66        1.91209   0.00000  -0.00001   0.00001   0.00001   1.91210
   A67        2.25363   0.00001   0.00000   0.00007   0.00007   2.25370
   A68        2.11735  -0.00001   0.00000  -0.00008  -0.00008   2.11728
   A69        1.90095   0.00000  -0.00002  -0.00001  -0.00002   1.90092
   A70        2.18955  -0.00001  -0.00003  -0.00004  -0.00007   2.18948
   A71        2.19262   0.00001   0.00004   0.00004   0.00008   2.19270
   A72        1.90995   0.00000   0.00002   0.00001   0.00002   1.90998
   A73        2.18908  -0.00001   0.00002  -0.00008  -0.00006   2.18902
   A74        2.18407   0.00001  -0.00003   0.00007   0.00004   2.18411
   A75        1.87325   0.00001   0.00001  -0.00001   0.00000   1.87325
   A76        2.20101   0.00001  -0.00004  -0.00014  -0.00017   2.20084
   A77        2.20810  -0.00002   0.00002   0.00013   0.00015   2.20825
   A78        1.88338  -0.00004  -0.00146   0.00024  -0.00122   1.88216
   A79        1.93629   0.00003   0.00081   0.00022   0.00103   1.93732
   A80        2.03197   0.00000  -0.00037  -0.00020  -0.00057   2.03140
   A81        1.59366   0.00006   0.00183  -0.00103   0.00081   1.59446
   A82        2.12184   0.00002  -0.00006  -0.00005  -0.00010   2.12174
   A83        2.12520  -0.00001  -0.00001   0.00008   0.00007   2.12527
   A84        2.03608  -0.00001   0.00006  -0.00003   0.00004   2.03611
   A85        2.22557  -0.00008   0.00065  -0.00153  -0.00088   2.22469
   A86        2.13306   0.00002   0.00000   0.00004   0.00003   2.13309
   A87        2.07584   0.00000   0.00003   0.00003   0.00006   2.07590
   A88        2.07236  -0.00002  -0.00004  -0.00006  -0.00010   2.07226
   A89        1.99909   0.00000   0.00005   0.00007   0.00012   1.99921
   A90        1.89964  -0.00001   0.00007  -0.00001   0.00006   1.89971
   A91        1.90421   0.00001  -0.00011   0.00002  -0.00008   1.90413
   A92        1.81774   0.00001   0.00001   0.00007   0.00009   1.81783
   A93        1.93681  -0.00001  -0.00001  -0.00012  -0.00013   1.93668
   A94        1.90268   0.00000  -0.00001  -0.00004  -0.00005   1.90263
   A95        2.11495   0.00003   0.00012   0.00014   0.00026   2.11521
   A96        2.01980   0.00002  -0.00006   0.00002  -0.00004   2.01976
   A97        2.14716  -0.00005  -0.00005  -0.00015  -0.00020   2.14696
   A98        1.96648  -0.00001   0.00026   0.00054   0.00080   1.96728
   A99        2.05972   0.00002  -0.00001   0.00004   0.00002   2.05974
   A100       2.16447  -0.00003  -0.00001  -0.00006  -0.00007   2.16440
   A101       2.04752   0.00001  -0.00010  -0.00002  -0.00012   2.04740
   A102       1.89442   0.00001   0.00007   0.00004   0.00010   1.89452
   A103       1.92188  -0.00001  -0.00018  -0.00007  -0.00025   1.92162
   A104       1.92259   0.00000   0.00007   0.00003   0.00010   1.92268
   A105       1.89497   0.00000  -0.00006  -0.00003  -0.00009   1.89488
   A106       1.90716   0.00001   0.00029   0.00015   0.00044   1.90760
   A107       1.92232  -0.00001  -0.00018  -0.00010  -0.00028   1.92204
   A108       1.90275  -0.00001   0.00009  -0.00004   0.00004   1.90280
   A109       1.90558   0.00002  -0.00009   0.00007  -0.00003   1.90556
   A110       1.97793   0.00001  -0.00001   0.00004   0.00003   1.97796
   A111       1.87361   0.00000   0.00002  -0.00003  -0.00001   1.87360
   A112       1.89505   0.00000   0.00003   0.00001   0.00004   1.89509
   A113       1.90608  -0.00001  -0.00002  -0.00004  -0.00006   1.90602
   A114       1.84238   0.00000   0.00002   0.00011   0.00013   1.84251
   A115       1.93307   0.00001  -0.00006  -0.00008  -0.00014   1.93293
   A116       1.91819   0.00001  -0.00008  -0.00004  -0.00012   1.91807
   A117       1.88008   0.00002  -0.00003   0.00011   0.00008   1.88016
   A118       1.90676   0.00001  -0.00001   0.00008   0.00007   1.90683
   A119       1.97785  -0.00004   0.00015  -0.00016  -0.00001   1.97784
   A120       1.91866   0.00002  -0.00020   0.00006  -0.00014   1.91852
   A121       1.92307   0.00000   0.00006  -0.00004   0.00003   1.92310
   A122       2.02255  -0.00005  -0.00005  -0.00034  -0.00039   2.02216
   A123       1.86331  -0.00001   0.00007   0.00006   0.00013   1.86345
   A124       1.87083   0.00002   0.00013   0.00021   0.00034   1.87117
   A125       1.85790   0.00002   0.00000   0.00009   0.00009   1.85799
   A126       2.36574  -0.00013   0.00014  -0.00125  -0.00111   2.36463
   A127       2.10427   0.00009   0.00005   0.00032   0.00037   2.10464
   A128       2.06944  -0.00007   0.00004  -0.00029  -0.00025   2.06920
   A129       2.10922  -0.00002  -0.00009  -0.00002  -0.00011   2.10910
   A130       2.11244   0.00000   0.00011   0.00001   0.00011   2.11255
   A131       2.06705   0.00001  -0.00003   0.00007   0.00004   2.06709
   A132       2.09913   0.00000  -0.00011  -0.00007  -0.00018   2.09895
   A133       1.93118  -0.00001   0.00001   0.00000   0.00000   1.93118
   A134       1.93570   0.00000  -0.00002  -0.00002  -0.00004   1.93565
   A135       1.94573   0.00000   0.00001  -0.00002  -0.00001   1.94572
   A136       1.88252   0.00000   0.00005   0.00003   0.00007   1.88260
   A137       1.88220   0.00000  -0.00004   0.00001  -0.00003   1.88217
   A138       1.88419   0.00000  -0.00001   0.00002   0.00001   1.88420
   A139       1.72697   0.00003   0.00027  -0.00019   0.00008   1.72705
   A140       1.58531  -0.00005  -0.00016  -0.00029  -0.00045   1.58486
   A141       1.53154  -0.00005  -0.00043  -0.00102  -0.00145   1.53009
   A142       1.67756   0.00002   0.00042  -0.00088  -0.00047   1.67710
   A143       2.96568   0.00001  -0.00013   0.00030   0.00016   2.96584
   A144       1.46044   0.00003  -0.00031   0.00011  -0.00020   1.46024
   A145       1.55056  -0.00003   0.00025  -0.00020   0.00005   1.55062
   A146       1.52671   0.00001  -0.00002   0.00049   0.00047   1.52719
   A147       1.64658  -0.00003   0.00032  -0.00067  -0.00035   1.64623
   A148       1.41605   0.00004  -0.00039   0.00057   0.00018   1.41623
   A149       1.63958  -0.00001   0.00002   0.00041   0.00044   1.64002
   A150       1.48276   0.00005  -0.00020   0.00076   0.00055   1.48331
   A151       1.61244  -0.00003   0.00035   0.00103   0.00138   1.61382
   A152       3.17755  -0.00003  -0.00051   0.00057   0.00006   3.17761
   A153       3.27753   0.00000   0.00053  -0.00039   0.00013   3.27766
   A154       3.20910  -0.00003  -0.00001  -0.00190  -0.00191   3.20719
   A155       3.21044   0.00002  -0.00026   0.00023  -0.00003   3.21041
   A156       3.28539  -0.00001   0.00075   0.00022   0.00096   3.28635
   A157       3.28762  -0.00004   0.00033  -0.00030   0.00003   3.28765
    D1        1.07191   0.00000  -0.00014   0.00037   0.00023   1.07214
    D2       -3.09462   0.00000  -0.00012   0.00032   0.00019  -3.09442
    D3       -1.05146   0.00000  -0.00013   0.00029   0.00017  -1.05129
    D4       -1.03501   0.00000  -0.00019   0.00035   0.00017  -1.03485
    D5        1.08164   0.00000  -0.00017   0.00030   0.00013   1.08177
    D6        3.12480   0.00000  -0.00018   0.00028   0.00010   3.12490
    D7       -3.12326   0.00000  -0.00017   0.00040   0.00023  -3.12302
    D8       -1.00660   0.00000  -0.00015   0.00035   0.00020  -1.00641
    D9        1.03656   0.00000  -0.00016   0.00033   0.00017   1.03673
   D10       -1.23657  -0.00001  -0.00016   0.00013  -0.00003  -1.23660
   D11        0.90837   0.00000  -0.00010   0.00023   0.00013   0.90850
   D12        2.95483   0.00000  -0.00014   0.00022   0.00008   2.95491
   D13        2.92074  -0.00001  -0.00014   0.00012  -0.00001   2.92073
   D14       -1.21750   0.00000  -0.00008   0.00023   0.00015  -1.21736
   D15        0.82896   0.00000  -0.00012   0.00022   0.00010   0.82906
   D16        0.89031   0.00000  -0.00018   0.00022   0.00004   0.89035
   D17        3.03525   0.00001  -0.00012   0.00032   0.00020   3.03545
   D18       -1.20147   0.00000  -0.00016   0.00031   0.00015  -1.20132
   D19       -0.26249   0.00000   0.00007   0.00059   0.00066  -0.26183
   D20        2.90625   0.00000  -0.00010   0.00034   0.00024   2.90649
   D21       -2.43731   0.00000   0.00004   0.00051   0.00055  -2.43676
   D22        0.73143  -0.00001  -0.00013   0.00025   0.00013   0.73156
   D23        1.86679  -0.00002   0.00006   0.00039   0.00045   1.86725
   D24       -1.24765  -0.00002  -0.00010   0.00014   0.00003  -1.24762
   D25       -2.83249   0.00000   0.00026  -0.00017   0.00009  -2.83240
   D26        0.27939   0.00001   0.00044   0.00011   0.00055   0.27994
   D27        3.01901   0.00000  -0.00038   0.00026  -0.00013   3.01889
   D28       -0.09586   0.00000  -0.00055   0.00001  -0.00054  -0.09640
   D29       -0.66129  -0.00002  -0.00035  -0.00070  -0.00105  -0.66234
   D30       -0.55184   0.00000   0.00089  -0.00112  -0.00023  -0.55207
   D31        1.65649   0.00000   0.00023  -0.00059  -0.00036   1.65613
   D32       -0.98877  -0.00001  -0.00022   0.00005  -0.00018  -0.98895
   D33        1.13049   0.00000  -0.00025   0.00001  -0.00024   1.13025
   D34       -3.12462  -0.00001  -0.00020  -0.00002  -0.00022  -3.12483
   D35       -3.08725   0.00000  -0.00015   0.00002  -0.00013  -3.08738
   D36       -0.96799   0.00000  -0.00018  -0.00002  -0.00019  -0.96818
   D37        1.06009   0.00000  -0.00013  -0.00004  -0.00017   1.05992
   D38        1.10916   0.00000  -0.00019   0.00010  -0.00009   1.10907
   D39       -3.05477   0.00000  -0.00021   0.00006  -0.00016  -3.05492
   D40       -1.02669   0.00000  -0.00016   0.00003  -0.00013  -1.02682
   D41        0.10309  -0.00001   0.00130  -0.00222  -0.00092   0.10217
   D42       -3.07858  -0.00001   0.00133  -0.00219  -0.00086  -3.07943
   D43       -2.01412   0.00000   0.00137  -0.00215  -0.00079  -2.01490
   D44        1.08740   0.00000   0.00140  -0.00212  -0.00072   1.08668
   D45        2.23499  -0.00001   0.00131  -0.00220  -0.00089   2.23410
   D46       -0.94668   0.00000   0.00134  -0.00217  -0.00083  -0.94750
   D47        3.10558  -0.00001  -0.00003  -0.00010  -0.00013   3.10544
   D48        0.02787  -0.00001   0.00040  -0.00025   0.00015   0.02802
   D49       -0.00136  -0.00001  -0.00006  -0.00013  -0.00019  -0.00155
   D50       -3.07907  -0.00001   0.00037  -0.00028   0.00009  -3.07898
   D51       -3.10394   0.00001   0.00002   0.00004   0.00006  -3.10388
   D52        0.01880   0.00000   0.00020   0.00005   0.00025   0.01905
   D53        0.00660   0.00001   0.00004   0.00006   0.00011   0.00670
   D54        3.12933   0.00000   0.00023   0.00007   0.00030   3.12963
   D55       -0.00445   0.00001   0.00005   0.00016   0.00021  -0.00424
   D56       -3.00271   0.00001  -0.00014   0.00193   0.00179  -3.00091
   D57        3.07910   0.00001  -0.00034   0.00029  -0.00004   3.07905
   D58        0.08084   0.00002  -0.00052   0.00206   0.00154   0.08238
   D59       -0.00968   0.00000  -0.00001   0.00003   0.00002  -0.00966
   D60        3.10057  -0.00001   0.00021  -0.00022  -0.00001   3.10057
   D61       -3.13236   0.00000  -0.00020   0.00003  -0.00017  -3.13253
   D62       -0.02211   0.00000   0.00003  -0.00022  -0.00020  -0.02231
   D63        0.00863   0.00000  -0.00002  -0.00012  -0.00014   0.00849
   D64        2.98929   0.00000   0.00017  -0.00207  -0.00190   2.98739
   D65       -3.10157   0.00000  -0.00025   0.00013  -0.00012  -3.10169
   D66       -0.12092   0.00001  -0.00006  -0.00182  -0.00188  -0.12280
   D67       -2.16727  -0.00001   0.00017   0.00033   0.00049  -2.16677
   D68        1.01708   0.00000   0.00025   0.00104   0.00129   1.01837
   D69        2.66316  -0.00003   0.00057   0.00037   0.00094   2.66410
   D70       -0.62447   0.00001   0.00024   0.00067   0.00091  -0.62356
   D71        1.15423  -0.00001  -0.00006   0.00251   0.00245   1.15669
   D72       -1.94461   0.00000   0.00003   0.00322   0.00325  -1.94135
   D73       -0.29853  -0.00003   0.00034   0.00255   0.00290  -0.29563
   D74        2.69703   0.00001   0.00001   0.00286   0.00287   2.69991
   D75       -1.05466   0.00000  -0.00021   0.00022   0.00002  -1.05464
   D76        3.09822   0.00000  -0.00023   0.00020  -0.00003   3.09819
   D77        1.07573   0.00000  -0.00026   0.00024  -0.00001   1.07572
   D78        1.05438   0.00000  -0.00019   0.00019  -0.00001   1.05438
   D79       -1.07593   0.00000  -0.00021   0.00016  -0.00005  -1.07598
   D80       -3.09842   0.00000  -0.00024   0.00021  -0.00003  -3.09845
   D81        3.14015   0.00000  -0.00021   0.00021   0.00000   3.14015
   D82        1.00984   0.00000  -0.00023   0.00018  -0.00004   1.00980
   D83       -1.01265   0.00000  -0.00026   0.00023  -0.00003  -1.01268
   D84       -0.08384   0.00001  -0.00003   0.00141   0.00137  -0.08247
   D85        3.06432   0.00001  -0.00023   0.00129   0.00106   3.06539
   D86        2.04275   0.00000   0.00000   0.00138   0.00137   2.04413
   D87       -1.09226   0.00000  -0.00020   0.00126   0.00106  -1.09120
   D88       -2.21119   0.00000   0.00000   0.00141   0.00141  -2.20978
   D89        0.93697   0.00001  -0.00019   0.00130   0.00110   0.93808
   D90       -3.13682  -0.00001  -0.00029  -0.00039  -0.00068  -3.13750
   D91       -0.01130   0.00001  -0.00030   0.00011  -0.00019  -0.01149
   D92       -0.00095  -0.00001  -0.00012  -0.00028  -0.00041  -0.00136
   D93        3.12456   0.00001  -0.00013   0.00021   0.00008   3.12465
   D94        3.13593  -0.00001  -0.00006   0.00003  -0.00002   3.13591
   D95        0.00684   0.00000   0.00045   0.00016   0.00061   0.00746
   D96       -0.00066  -0.00001  -0.00020  -0.00006  -0.00026  -0.00092
   D97       -3.12974   0.00000   0.00030   0.00007   0.00038  -3.12937
   D98        0.00225   0.00003   0.00041   0.00053   0.00094   0.00319
   D99        3.10257   0.00001   0.00010   0.00016   0.00026   3.10283
   D100      -3.12474   0.00001   0.00042   0.00008   0.00049  -3.12425
   D101      -0.02442  -0.00001   0.00010  -0.00030  -0.00019  -0.02461
   D102       0.00210   0.00003   0.00047   0.00039   0.00086   0.00297
   D103      -3.12615   0.00001  -0.00019   0.00015  -0.00004  -3.12619
   D104       3.13116   0.00002  -0.00003   0.00026   0.00023   3.13139
   D105       0.00291   0.00000  -0.00069   0.00002  -0.00068   0.00224
   D106      -0.00265  -0.00003  -0.00054  -0.00056  -0.00110  -0.00374
   D107      -3.10275  -0.00001  -0.00022  -0.00018  -0.00040  -3.10315
   D108       3.12565  -0.00002   0.00012  -0.00032  -0.00020   3.12545
   D109       0.02555   0.00000   0.00044   0.00006   0.00050   0.02605
   D110       0.33086   0.00004  -0.00038   0.00091   0.00053   0.33139
   D111      -3.05742  -0.00001  -0.00070  -0.00370  -0.00440  -3.06182
   D112       1.84421  -0.00001  -0.00090  -0.00009  -0.00099   1.84322
   D113      -2.95452   0.00005  -0.00113   0.00069  -0.00044  -2.95496
   D114      -1.34114   0.00002  -0.00079   0.00172   0.00093  -1.34021
   D115      -2.85975   0.00002  -0.00075   0.00046  -0.00029  -2.86005
   D116       0.03515  -0.00003  -0.00108  -0.00414  -0.00522   0.02993
   D117      -1.34641  -0.00004  -0.00127  -0.00054  -0.00181  -1.34822
   D118       0.13804   0.00002  -0.00150   0.00024  -0.00126   0.13679
   D119       1.75143  -0.00001  -0.00116   0.00127   0.00011   1.75154
   D120       0.39932   0.00001   0.00018   0.00014   0.00032   0.39964
   D121      -1.84585   0.00002   0.00117   0.00006   0.00123  -1.84462
   D122       0.26370  -0.00004  -0.00230   0.00080  -0.00149   0.26221
   D123      -2.63424   0.00000  -0.00199   0.00535   0.00337  -2.63087
   D124      -1.26883   0.00002  -0.00186   0.00186   0.00000  -1.26883
   D125      -2.73836  -0.00005  -0.00157   0.00092  -0.00064  -2.73900
   D126       1.94253  -0.00002  -0.00189  -0.00009  -0.00198   1.94055
   D127      -1.89887  -0.00001  -0.00070   0.00045  -0.00024  -1.89912
   D128       1.48638   0.00003  -0.00039   0.00500   0.00461   1.49099
   D129       2.85179   0.00004  -0.00026   0.00150   0.00124   2.85303
   D130       1.38225  -0.00002   0.00004   0.00057   0.00061   1.38286
   D131      -0.22004   0.00000  -0.00029  -0.00045  -0.00073  -0.22077
   D132       0.89015  -0.00003  -0.00021   0.00019  -0.00002   0.89013
   D133      -2.26377  -0.00003  -0.00015   0.00044   0.00028  -2.26349
   D134       0.10103   0.00000   0.00000   0.00009   0.00009   0.10111
   D135      -3.10807   0.00000  -0.00034   0.00023  -0.00011  -3.10818
   D136      -3.02884   0.00000  -0.00005  -0.00015  -0.00020  -3.02904
   D137       0.04526   0.00000  -0.00040  -0.00001  -0.00040   0.04485
   D138      -1.13136   0.00001   0.00028   0.00113   0.00142  -1.12995
   D139       0.91056   0.00000   0.00030   0.00111   0.00141   0.91197
   D140       3.03926   0.00001   0.00019   0.00113   0.00132   3.04058
   D141       1.99848   0.00000   0.00033   0.00137   0.00170   2.00018
   D142      -2.24278   0.00000   0.00035   0.00135   0.00169  -2.24109
   D143      -0.11409   0.00001   0.00024   0.00137   0.00161  -0.11248
   D144       3.06780   0.00002   0.00086  -0.00109  -0.00022   3.06757
   D145       1.33534  -0.00002   0.00052  -0.00101  -0.00049   1.33485
   D146      -1.63301  -0.00003   0.00066  -0.00143  -0.00077  -1.63378
   D147      -0.22480   0.00002   0.00022  -0.00071  -0.00050  -0.22530
   D148      -1.59423  -0.00001   0.00032  -0.00037  -0.00005  -1.59427
   D149       0.43186   0.00000   0.00042  -0.00024   0.00018   0.43203
   D150       2.50618  -0.00001   0.00039  -0.00028   0.00011   2.50629
   D151       1.61473  -0.00001   0.00066  -0.00051   0.00015   1.61488
   D152      -2.64237  -0.00001   0.00075  -0.00038   0.00037  -2.64199
   D153      -0.56804  -0.00001   0.00072  -0.00042   0.00030  -0.56774
   D154       0.71162  -0.00001   0.00048   0.00007   0.00055   0.71217
   D155      -2.48257  -0.00001   0.00059   0.00028   0.00088  -2.48169
   D156      -1.36122   0.00000   0.00035   0.00000   0.00035  -1.36087
   D157       1.72778  -0.00001   0.00047   0.00021   0.00068   1.72846
   D158       2.87714   0.00000   0.00036   0.00006   0.00042   2.87756
   D159      -0.31705   0.00000   0.00048   0.00027   0.00075  -0.31630
   D160       0.96861  -0.00002  -0.00051   0.00019  -0.00032   0.96829
   D161      -2.11647  -0.00002  -0.00064  -0.00004  -0.00068  -2.11715
   D162       0.02434   0.00000  -0.00118  -0.00025  -0.00143   0.02292
   D163      -2.95040   0.00001  -0.00023   0.00009  -0.00014  -2.95054
   D164       3.11227   0.00000  -0.00105  -0.00002  -0.00107   3.11119
   D165       0.13752   0.00001  -0.00010   0.00032   0.00022   0.13774
   D166      -2.58596   0.00000   0.00050   0.00047   0.00097  -2.58499
   D167       0.53743  -0.00001   0.00056  -0.00027   0.00029   0.53772
   D168      -1.12418   0.00004   0.00016   0.00060   0.00076  -1.12343
   D169       2.17140  -0.00001   0.00052   0.00001   0.00053   2.17192
   D170      -3.05459   0.00001   0.00351   0.00116   0.00467  -3.04992
   D171      -0.98241   0.00001   0.00336   0.00111   0.00447  -0.97794
   D172       1.14117  -0.00001   0.00307   0.00095   0.00402   1.14518
   D173       0.25278   0.00002   0.00444   0.00150   0.00594   0.25871
   D174       2.32495   0.00001   0.00430   0.00144   0.00574   2.33069
   D175      -1.83465   0.00000   0.00401   0.00128   0.00529  -1.82937
   D176       1.07054   0.00000  -0.00050  -0.00034  -0.00084   1.06969
   D177       3.11944   0.00001  -0.00050  -0.00025  -0.00075   3.11869
   D178      -1.05343   0.00000  -0.00048  -0.00041  -0.00089  -1.05432
   D179      -0.93621   0.00000  -0.00048  -0.00049  -0.00097  -0.93718
   D180       1.11270   0.00000  -0.00048  -0.00041  -0.00088   1.11182
   D181      -3.06017  -0.00001  -0.00046  -0.00056  -0.00103  -3.06120
   D182      -3.04762  -0.00001  -0.00055  -0.00056  -0.00111  -3.04873
   D183      -0.99871  -0.00001  -0.00054  -0.00048  -0.00102  -0.99973
   D184       1.11160  -0.00001  -0.00053  -0.00064  -0.00117   1.11044
   D185      -3.07482  -0.00001  -0.00096  -0.00008  -0.00104  -3.07586
   D186      -0.98640  -0.00001  -0.00091  -0.00007  -0.00098  -0.98737
   D187       1.11377  -0.00001  -0.00093  -0.00008  -0.00100   1.11277
   D188      -1.06105   0.00000  -0.00098   0.00007  -0.00091  -1.06195
   D189       1.02737   0.00000  -0.00093   0.00009  -0.00084   1.02653
   D190       3.12754   0.00000  -0.00095   0.00008  -0.00087   3.12667
   D191       1.03525   0.00001  -0.00092   0.00016  -0.00076   1.03449
   D192       3.12367   0.00001  -0.00088   0.00018  -0.00070   3.12297
   D193      -1.05935   0.00000  -0.00089   0.00017  -0.00072  -1.06007
   D194      -2.41751   0.00001   0.00054   0.00253   0.00307  -2.41444
   D195       0.74819   0.00001   0.00067   0.00207   0.00273   0.75092
   D196       1.71642   0.00001   0.00074   0.00253   0.00326   1.71968
   D197      -1.40106   0.00000   0.00086   0.00206   0.00292  -1.39814
   D198      -0.27254   0.00000   0.00059   0.00232   0.00291  -0.26962
   D199       2.89317  -0.00001   0.00071   0.00186   0.00257   2.89574
   D200       3.09912   0.00003   0.00070  -0.00063   0.00008   3.09920
   D201      -0.06714   0.00003   0.00058  -0.00015   0.00043  -0.06671
   D202      -3.04302  -0.00002  -0.00167   0.00094  -0.00073  -3.04375
   D203      -1.31978   0.00002  -0.00141   0.00082  -0.00059  -1.32037
   D204       1.64736   0.00003  -0.00154   0.00125  -0.00029   1.64706
   D205       0.22891  -0.00001  -0.00118   0.00060  -0.00058   0.22833
   D206      -0.01500   0.00000   0.00028   0.00013   0.00042  -0.01458
   D207       3.02427  -0.00001  -0.00006   0.00019   0.00013   3.02440
   D208      -3.13240  -0.00001   0.00040  -0.00034   0.00007  -3.13234
   D209      -0.09313  -0.00002   0.00006  -0.00028  -0.00022  -0.09336
         Item               Value     Threshold  Converged?
 Maximum Force            0.000126     0.000450     YES
 RMS     Force            0.000020     0.000300     YES
 Maximum Displacement     0.013450     0.001800     NO 
 RMS     Displacement     0.003005     0.001200     NO 
 Predicted change in Energy=-1.394876D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.944560    0.871511    1.107568
      2          6           0       -6.214829   -0.170609    0.002087
      3          6           0       -5.149217   -1.281684   -0.063581
      4          6           0       -3.794322   -0.822037   -0.591459
      5          8           0       -3.604378    0.262373   -1.196374
      6          8           0       -2.804357   -1.723527   -0.371385
      7          6           0       -3.141635    3.821605   -2.520609
      8          6           0       -1.813084    3.915255   -3.302778
      9          6           0       -0.765565    2.980840   -2.760090
     10          6           0       -0.824662    2.005434   -1.778326
     11          7           0        0.553283    2.926883   -3.250283
     12          6           0        1.237659    1.942195   -2.578332
     13          7           0        0.425601    1.375099   -1.677530
     14          6           0        3.936017    4.300230    1.730699
     15          6           0        4.342208    2.942155    2.340165
     16          6           0        3.576489    1.783299    1.758595
     17          6           0        2.530000    1.710111    0.852322
     18          7           0        3.846769    0.447257    2.102485
     19          6           0        2.982916   -0.372397    1.417500
     20          7           0        2.177449    0.371096    0.651160
     21          1           0       -4.990788    1.384140    0.931021
     22          1           0       -5.909715    0.396306    2.099131
     23          1           0       -6.735392    1.631926    1.131370
     24          1           0       -7.195657   -0.637382    0.170941
     25          1           0       -6.260530    0.336197   -0.970000
     26          1           0       -4.993750   -1.744793    0.920351
     27          1           0       -5.483617   -2.092288   -0.729030
     28          1           0       -3.530798    2.796990   -2.514127
     29          1           0       -3.894849    4.473567   -2.977489
     30          1           0       -3.007126    4.136857   -1.478550
     31          1           0       -1.999856    3.678923   -4.361721
     32          1           0       -1.442116    4.951350   -3.275013
     33          1           0       -1.667800    1.681355   -1.189348
     34          1           0        0.928912    3.507509   -3.989313
     35          1           0        2.257785    1.651876   -2.769167
     36          1           0        4.118488    4.320348    0.649268
     37          1           0        2.874153    4.512293    1.905274
     38          1           0        4.518492    5.108345    2.186394
     39          1           0        4.187180    2.975209    3.429239
     40          1           0        5.420279    2.784478    2.184576
     41          1           0        2.008270    2.506990    0.351748
     42          1           0        4.554919    0.141521    2.757944
     43          1           0        2.948973   -1.446334    1.493304
     44          8           0       -0.653692   -1.236569   -1.501770
     45          1           0       -0.856293   -0.776636   -2.341510
     46          1           0       -1.857919   -1.472770   -0.843390
     47          6           0        3.321421   -1.932453   -1.919833
     48          8           0        2.541086   -0.944361   -2.034635
     49          7           0        2.845484   -3.204621   -1.715211
     50          6           0        1.417604   -3.515976   -1.741057
     51          6           0        0.722492   -3.433133   -0.376095
     52          8           0        0.992492   -2.492204    0.449750
     53          7           0       -0.221430   -4.369165   -0.141529
     54          1           0        0.901822   -2.763718   -2.350895
     55          1           0        1.273986   -4.503256   -2.194994
     56          1           0        3.507066   -3.962689   -1.599602
     57          1           0       -0.391572   -5.064459   -0.859796
     58          6           0       -1.159783   -4.328184    0.997026
     59          1           0       -1.747080   -5.250499    0.997091
     60          1           0       -0.605543   -4.267647    1.939494
     61          1           0       -1.833815   -3.469695    0.900218
     62          6           0        4.828492   -1.776228   -2.016248
     63          1           0        5.089563   -1.447336   -3.028891
     64          1           0        5.153908   -0.992482   -1.324336
     65          1           0        5.375042   -2.699558   -1.797498
     66          6           0       -1.687940    0.666007    4.622806
     67          1           0       -1.633621   -0.348057    5.049420
     68          1           0       -2.523838    1.157964    5.137690
     69          6           0       -2.031599    0.608749    3.114288
     70          1           0       -3.014628    0.135460    2.971378
     71          1           0       -2.106165    1.621433    2.705135
     72          8           0       -0.706464    0.318955    1.097306
     73          6           0       -1.037663   -0.140818    2.233655
     74          7           0       -0.536189   -1.325970    2.680764
     75          1           0       -0.803841   -1.698484    3.581088
     76          1           0        0.047898   -1.878047    2.047147
     77          6           0       -0.382776    1.432964    4.923474
     78          1           0       -0.449594    2.467427    4.562014
     79          1           0       -0.187566    1.465450    6.002451
     80          1           0        0.481906    0.961684    4.436944
     81         29           0        0.690848   -0.294202   -0.508578
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0984789      0.0755295      0.0710651
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5105.3160479561 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33595 LenP2D=  121769.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000812   -0.000017   -0.000129 Ang=   0.09 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48892959     A.U. after   12 cycles
            NFock= 12  Conv=0.29D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33595 LenP2D=  121769.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000002964   -0.000021922    0.000017975
      3        6          -0.000008295    0.000017150    0.000003819
      4        6          -0.000020236    0.000063324    0.000025285
      5        8          -0.000024658   -0.000045932   -0.000048384
      6        8          -0.000000310   -0.000038130   -0.000029440
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000023795    0.000031663    0.000014864
      9        6          -0.000081208   -0.000051158   -0.000043267
     10        6           0.000031380    0.000063751   -0.000037115
     11        7           0.000050789   -0.000010436    0.000045982
     12        6          -0.000021114   -0.000000244    0.000035098
     13        7           0.000032841    0.000060944    0.000014859
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000005605    0.000008792   -0.000007297
     16        6          -0.000034414    0.000035615    0.000000060
     17        6           0.000025138    0.000004625    0.000008615
     18        7           0.000035039   -0.000028847    0.000043148
     19        6          -0.000029547    0.000015570   -0.000077008
     20        7          -0.000066188   -0.000017859   -0.000066254
     21        1           0.000001883    0.000005579    0.000006416
     22        1          -0.000005175   -0.000002561    0.000003054
     23        1           0.000005783    0.000001424   -0.000003113
     24        1           0.000004467    0.000004345   -0.000000726
     25        1          -0.000003574    0.000005277   -0.000001918
     26        1           0.000002528    0.000001433   -0.000007208
     27        1           0.000013686   -0.000013903   -0.000007721
     28        1           0.000005962   -0.000002781   -0.000003165
     29        1          -0.000003158   -0.000001073   -0.000004078
     30        1          -0.000002648   -0.000001003   -0.000001098
     31        1           0.000000448   -0.000003229   -0.000000285
     32        1           0.000002342   -0.000004646    0.000003041
     33        1          -0.000026830   -0.000025341    0.000014786
     34        1          -0.000009030    0.000005511   -0.000007514
     35        1           0.000010302   -0.000000205   -0.000023120
     36        1           0.000001196    0.000007022    0.000003923
     37        1          -0.000006592    0.000008162    0.000001681
     38        1          -0.000003695   -0.000002035    0.000000907
     39        1          -0.000000645   -0.000002955    0.000004605
     40        1           0.000003287    0.000000511    0.000004945
     41        1          -0.000009792   -0.000004255   -0.000016712
     42        1          -0.000009812    0.000000189   -0.000008362
     43        1           0.000005476   -0.000003647    0.000016503
     44        8          -0.000095251    0.000003306   -0.000117004
     45        1           0.000070156   -0.000015087    0.000087855
     46        1          -0.000046446    0.000018094    0.000023980
     47        6           0.000024805   -0.000000279    0.000041937
     48        8          -0.000085941   -0.000091395   -0.000138147
     49        7           0.000027691    0.000015537    0.000001502
     50        6          -0.000000518   -0.000005635    0.000001985
     51        6          -0.000018712    0.000037638   -0.000077198
     52        8           0.000023546   -0.000062045    0.000086114
     53        7           0.000001041   -0.000010796    0.000007418
     54        1          -0.000013250   -0.000000329    0.000017610
     55        1           0.000012620   -0.000000509   -0.000000620
     56        1           0.000001407    0.000004691    0.000018367
     57        1          -0.000007773    0.000003020   -0.000003357
     58        6           0.000020886   -0.000003555   -0.000002022
     59        1          -0.000004151    0.000002669    0.000003325
     60        1          -0.000001423   -0.000002229    0.000001616
     61        1          -0.000004506   -0.000009139    0.000004584
     62        6           0.000012328    0.000002579   -0.000005898
     63        1           0.000003312   -0.000004414    0.000000690
     64        1          -0.000009811    0.000002733   -0.000000642
     65        1          -0.000004067   -0.000000409   -0.000006218
     66        6          -0.000009125    0.000017077    0.000052260
     67        1           0.000005786   -0.000004950   -0.000005110
     68        1          -0.000001663    0.000002336   -0.000003908
     69        6           0.000036334    0.000025863   -0.000022046
     70        1           0.000000814   -0.000003368   -0.000013688
     71        1           0.000002724   -0.000011525    0.000011307
     72        8           0.000005985   -0.000060114    0.000012702
     73        6          -0.000006002    0.000035691   -0.000020154
     74        7          -0.000002155   -0.000008000    0.000034465
     75        1           0.000002948   -0.000019276    0.000003399
     76        1          -0.000003313    0.000005534   -0.000011865
     77        6          -0.000010984   -0.000016359   -0.000027374
     78        1           0.000001603    0.000010911    0.000006812
     79        1          -0.000001680   -0.000000612   -0.000000409
     80        1           0.000002218   -0.000001235    0.000004163
     81       29           0.000165499    0.000099326    0.000181114
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000181114 RMS     0.000032451

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000093124 RMS     0.000016018
 Search for a local minimum.
 Step number  37 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
                                                     32   33   34   35   36
                                                     37
 DE= -4.36D-07 DEPred=-1.39D-06 R= 3.13D-01
 Trust test= 3.13D-01 RLast= 2.15D-02 DXMaxT set to 9.19D-01
 ITU=  0  1  1  1  1  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00067   0.00122   0.00207   0.00230   0.00231
     Eigenvalues ---    0.00233   0.00240   0.00262   0.00298   0.00361
     Eigenvalues ---    0.00474   0.00533   0.00552   0.00692   0.00749
     Eigenvalues ---    0.00818   0.00896   0.01080   0.01132   0.01169
     Eigenvalues ---    0.01261   0.01374   0.01415   0.01432   0.01538
     Eigenvalues ---    0.01614   0.01745   0.01814   0.01829   0.01889
     Eigenvalues ---    0.01968   0.02001   0.02031   0.02047   0.02200
     Eigenvalues ---    0.02248   0.02264   0.02326   0.02413   0.02460
     Eigenvalues ---    0.02535   0.02795   0.02824   0.03145   0.03355
     Eigenvalues ---    0.03388   0.03570   0.03790   0.03855   0.03893
     Eigenvalues ---    0.04033   0.04152   0.04246   0.04411   0.04536
     Eigenvalues ---    0.04714   0.04743   0.04841   0.04981   0.05129
     Eigenvalues ---    0.05232   0.05242   0.05385   0.05388   0.05404
     Eigenvalues ---    0.05433   0.05444   0.05477   0.05479   0.05489
     Eigenvalues ---    0.05526   0.05529   0.05943   0.06659   0.06785
     Eigenvalues ---    0.06910   0.07275   0.07491   0.07516   0.07669
     Eigenvalues ---    0.08361   0.08442   0.08467   0.09056   0.09315
     Eigenvalues ---    0.09439   0.09572   0.09882   0.09903   0.10067
     Eigenvalues ---    0.10261   0.10597   0.10829   0.11307   0.11951
     Eigenvalues ---    0.12223   0.12312   0.12689   0.12837   0.12934
     Eigenvalues ---    0.13224   0.13466   0.13631   0.14875   0.15373
     Eigenvalues ---    0.15801   0.15887   0.15953   0.15967   0.15980
     Eigenvalues ---    0.15987   0.15992   0.15997   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16005   0.16006   0.16009   0.16011   0.16014
     Eigenvalues ---    0.16024   0.16037   0.16049   0.16085   0.16116
     Eigenvalues ---    0.16169   0.16259   0.16315   0.16820   0.18631
     Eigenvalues ---    0.20384   0.21649   0.21721   0.21951   0.21976
     Eigenvalues ---    0.22108   0.22262   0.22401   0.22749   0.22911
     Eigenvalues ---    0.23188   0.23203   0.23539   0.23959   0.24034
     Eigenvalues ---    0.24719   0.24803   0.25006   0.25119   0.25402
     Eigenvalues ---    0.25905   0.26527   0.27785   0.28099   0.28165
     Eigenvalues ---    0.28218   0.28254   0.28317   0.28562   0.29775
     Eigenvalues ---    0.30007   0.30744   0.31003   0.31726   0.31905
     Eigenvalues ---    0.33528   0.33600   0.33617   0.33626   0.33634
     Eigenvalues ---    0.33638   0.33645   0.33694   0.33753   0.33846
     Eigenvalues ---    0.33902   0.33928   0.33947   0.33956   0.33974
     Eigenvalues ---    0.33986   0.34012   0.34023   0.34036   0.34050
     Eigenvalues ---    0.34066   0.34106   0.34117   0.34157   0.34176
     Eigenvalues ---    0.34182   0.34198   0.34270   0.34276   0.34283
     Eigenvalues ---    0.34361   0.34420   0.35175   0.35414   0.36273
     Eigenvalues ---    0.36333   0.36385   0.36528   0.39550   0.39756
     Eigenvalues ---    0.42563   0.42669   0.43349   0.45296   0.45352
     Eigenvalues ---    0.45433   0.45608   0.45619   0.45815   0.45920
     Eigenvalues ---    0.49252   0.49396   0.49743   0.49982   0.52145
     Eigenvalues ---    0.53065   0.55136   0.55193   0.55519   0.57265
     Eigenvalues ---    0.72518   0.74432   0.75897   0.804741000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    37   36   35   34   33
 RFO step:  Lambda=-4.18513138D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.88233   -0.60196   -0.64357    0.29811    0.06510
 Iteration  1 RMS(Cart)=  0.00641427 RMS(Int)=  0.00000428
 Iteration  2 RMS(Cart)=  0.00001392 RMS(Int)=  0.00000058
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000058
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00000   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00000   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00001   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00001   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443  -0.00001   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00001   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537  -0.00002   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00002   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00000   0.00000   0.00000   0.00000   4.71564
    R1        2.91603  -0.00001  -0.00005   0.00000  -0.00004   2.91599
    R2        2.07323   0.00000  -0.00004   0.00000  -0.00003   2.07319
    R3        2.07890   0.00000   0.00002  -0.00001   0.00001   2.07890
    R4        2.07372   0.00000   0.00000   0.00000   0.00000   2.07372
    R5        2.91185   0.00001   0.00003   0.00005   0.00008   2.91193
    R6        2.07733   0.00001   0.00002   0.00001   0.00004   2.07737
    R7        2.07345   0.00000   0.00000  -0.00001  -0.00001   2.07344
    R8        2.88186   0.00001   0.00006   0.00002   0.00009   2.88195
    R9        2.07592   0.00000  -0.00002   0.00000  -0.00002   2.07590
   R10        2.08018   0.00000   0.00000   0.00001   0.00001   2.08019
   R11        2.37380   0.00005  -0.00005   0.00000  -0.00005   2.37375
   R12        2.56415   0.00000  -0.00007   0.00003  -0.00004   2.56411
   R13        5.95874  -0.00005  -0.00149   0.00280   0.00131   5.96005
   R14        2.05400  -0.00001  -0.00055  -0.00007  -0.00062   2.05338
   R15        2.91876  -0.00002   0.00014  -0.00007   0.00007   2.91883
   R16        2.07123   0.00000  -0.00001   0.00000  -0.00002   2.07122
   R17        2.07106   0.00000   0.00000   0.00001   0.00001   2.07107
   R18        2.07299   0.00000  -0.00002   0.00000  -0.00001   2.07298
   R19        2.84398  -0.00001   0.00003  -0.00008  -0.00005   2.84393
   R20        2.08050   0.00000  -0.00001   0.00001   0.00000   2.08050
   R21        2.08031   0.00000  -0.00002   0.00001  -0.00001   2.08030
   R22        2.61764   0.00003   0.00002   0.00001   0.00002   2.61766
   R23        2.66080  -0.00005   0.00004  -0.00006  -0.00001   2.66079
   R24        2.65279  -0.00002  -0.00012  -0.00005  -0.00017   2.65261
   R25        2.03776  -0.00003  -0.00006  -0.00006  -0.00011   2.03764
   R26        2.59760   0.00000   0.00003   0.00000   0.00003   2.59763
   R27        1.91263   0.00000   0.00000   0.00001   0.00001   1.91264
   R28        2.53003   0.00000  -0.00002   0.00004   0.00001   2.53005
   R29        2.03649   0.00000  -0.00002   0.00000  -0.00002   2.03647
   R30        3.88355  -0.00006  -0.00060  -0.00049  -0.00109   3.88246
   R31        2.91582   0.00001  -0.00003   0.00004   0.00002   2.91584
   R32        2.07284  -0.00001  -0.00001  -0.00001  -0.00002   2.07282
   R33        2.07268  -0.00001  -0.00001  -0.00001  -0.00002   2.07266
   R34        2.07008   0.00000   0.00002   0.00000   0.00001   2.07009
   R35        2.84559  -0.00001   0.00001  -0.00002  -0.00001   2.84558
   R36        2.07974   0.00000   0.00000   0.00000   0.00001   2.07974
   R37        2.07982   0.00000  -0.00001   0.00000  -0.00001   2.07981
   R38        2.61973   0.00001   0.00004  -0.00001   0.00003   2.61976
   R39        2.65661  -0.00002   0.00003  -0.00003   0.00001   2.65662
   R40        2.64408  -0.00001  -0.00003  -0.00001  -0.00004   2.64404
   R41        2.03336   0.00000   0.00001   0.00000   0.00001   2.03337
   R42        2.59607   0.00001   0.00002   0.00002   0.00004   2.59611
   R43        1.91281   0.00000   0.00000   0.00000   0.00001   1.91281
   R44        2.52746   0.00000  -0.00003   0.00001  -0.00002   2.52744
   R45        2.03551  -0.00001   0.00000  -0.00002  -0.00002   2.03549
   R46        3.77832  -0.00001   0.00026  -0.00007   0.00019   3.77851
   R47        1.84937  -0.00003  -0.00004  -0.00002  -0.00006   1.84931
   R48        2.63169  -0.00004   0.00084   0.00052   0.00136   2.63305
   R49        3.62624  -0.00004  -0.00005   0.00014   0.00010   3.62634
   R50        2.38916   0.00001   0.00003  -0.00003   0.00000   2.38916
   R51        2.59574   0.00004  -0.00001   0.00008   0.00007   2.59582
   R52        2.86900   0.00000  -0.00002   0.00000  -0.00002   2.86898
   R53        4.69586   0.00009   0.00192   0.00327   0.00519   4.70105
   R54        2.76214  -0.00002   0.00001  -0.00004  -0.00002   2.76211
   R55        1.91388   0.00000   0.00001   0.00000   0.00001   1.91388
   R56        2.89885  -0.00002  -0.00014  -0.00005  -0.00019   2.89865
   R57        2.07339  -0.00001  -0.00001  -0.00004  -0.00005   2.07334
   R58        2.07130   0.00000   0.00002   0.00000   0.00002   2.07133
   R59        2.42023   0.00003   0.00003   0.00012   0.00015   2.42037
   R60        2.55090  -0.00001   0.00018  -0.00010   0.00008   2.55097
   R61        4.56696  -0.00007  -0.00360  -0.00410  -0.00770   4.55926
   R62        1.91627   0.00000   0.00001   0.00001   0.00003   1.91630
   R63        2.78918   0.00001  -0.00006   0.00005  -0.00001   2.78917
   R64        2.06628   0.00000   0.00001   0.00000   0.00001   2.06629
   R65        2.06931   0.00000  -0.00006  -0.00001  -0.00008   2.06923
   R66        2.07069   0.00001   0.00009   0.00001   0.00010   2.07079
   R67        2.07162   0.00000  -0.00002   0.00000  -0.00002   2.07160
   R68        2.06914   0.00000   0.00003   0.00001   0.00003   2.06917
   R69        2.06932   0.00000   0.00000   0.00000   0.00000   2.06932
   R70        2.08151  -0.00001  -0.00001  -0.00001  -0.00003   2.08149
   R71        2.07513   0.00000   0.00000  -0.00002  -0.00003   2.07511
   R72        2.92573   0.00003   0.00015   0.00011   0.00026   2.92598
   R73        2.91660   0.00000  -0.00006   0.00007   0.00001   2.91661
   R74        2.07936   0.00000   0.00003  -0.00002   0.00001   2.07938
   R75        2.06879   0.00001  -0.00004   0.00000  -0.00003   2.06876
   R76        2.88161   0.00001  -0.00003   0.00003   0.00000   2.88162
   R77        2.39956   0.00003  -0.00001   0.00000  -0.00001   2.39955
   R78        4.18621   0.00003  -0.00011   0.00107   0.00096   4.18716
   R79        2.57445  -0.00002   0.00000   0.00005   0.00005   2.57450
   R80        1.90945  -0.00001  -0.00001  -0.00001  -0.00001   1.90944
   R81        1.93401   0.00001  -0.00006  -0.00003  -0.00010   1.93391
   R82        2.07460  -0.00001   0.00001  -0.00002  -0.00001   2.07459
   R83        2.07298   0.00000  -0.00002   0.00001  -0.00001   2.07297
   R84        2.07568   0.00000   0.00001  -0.00001  -0.00001   2.07568
    A1        1.93108   0.00001   0.00008   0.00004   0.00012   1.93120
    A2        1.93858   0.00001   0.00002   0.00001   0.00002   1.93860
    A3        1.93616  -0.00001  -0.00016  -0.00002  -0.00018   1.93599
    A4        1.89583  -0.00001   0.00000  -0.00005  -0.00005   1.89579
    A5        1.88202   0.00000   0.00004   0.00002   0.00006   1.88208
    A6        1.87822   0.00000   0.00001   0.00000   0.00001   1.87823
    A7        1.97836   0.00002   0.00026   0.00008   0.00034   1.97870
    A8        1.91027   0.00000  -0.00008   0.00001  -0.00007   1.91020
    A9        1.90716   0.00000  -0.00001  -0.00001  -0.00001   1.90715
   A10        1.89379  -0.00001  -0.00015   0.00000  -0.00015   1.89364
   A11        1.90086  -0.00001  -0.00006  -0.00006  -0.00012   1.90074
   A12        1.87031   0.00000   0.00002  -0.00002   0.00000   1.87031
   A13        1.99526   0.00000  -0.00004   0.00005   0.00001   1.99527
   A14        1.94301   0.00000   0.00008  -0.00001   0.00006   1.94308
   A15        1.92480  -0.00001  -0.00030   0.00000  -0.00030   1.92450
   A16        1.88743   0.00000   0.00015  -0.00001   0.00014   1.88757
   A17        1.85729   0.00000   0.00005  -0.00001   0.00004   1.85733
   A18        1.84836   0.00000   0.00008  -0.00003   0.00005   1.84841
   A19        2.16666  -0.00002  -0.00020  -0.00001  -0.00021   2.16645
   A20        1.97339   0.00001   0.00005  -0.00007  -0.00002   1.97337
   A21        2.14281   0.00001   0.00015   0.00008   0.00023   2.14304
   A22        1.59301  -0.00003  -0.00040  -0.00043  -0.00083   1.59218
   A23        1.99498   0.00003   0.00034   0.00031   0.00064   1.99562
   A24        1.94452   0.00001  -0.00006   0.00005  -0.00001   1.94451
   A25        1.92195  -0.00001   0.00000  -0.00006  -0.00007   1.92188
   A26        1.93709   0.00000  -0.00003  -0.00003  -0.00006   1.93703
   A27        1.89078   0.00000  -0.00006   0.00009   0.00003   1.89081
   A28        1.88238   0.00000   0.00016  -0.00004   0.00012   1.88251
   A29        1.88527   0.00000   0.00000   0.00000   0.00000   1.88527
   A30        1.95892   0.00001  -0.00007  -0.00013  -0.00020   1.95871
   A31        1.90514  -0.00001  -0.00009   0.00000  -0.00009   1.90505
   A32        1.91150   0.00000   0.00002   0.00004   0.00006   1.91156
   A33        1.90883   0.00000   0.00008  -0.00001   0.00007   1.90891
   A34        1.91847   0.00000   0.00005   0.00010   0.00015   1.91862
   A35        1.85820   0.00000   0.00000   0.00002   0.00002   1.85822
   A36        2.29573  -0.00003  -0.00019  -0.00020  -0.00039   2.29534
   A37        2.15341   0.00002   0.00027   0.00014   0.00041   2.15382
   A38        1.83353   0.00000  -0.00007   0.00005  -0.00003   1.83350
   A39        1.90612   0.00000   0.00006  -0.00003   0.00003   1.90616
   A40        2.25506   0.00000  -0.00001   0.00000  -0.00001   2.25504
   A41        2.12024   0.00001  -0.00004   0.00005   0.00001   2.12024
   A42        1.90034   0.00000   0.00001  -0.00002  -0.00001   1.90033
   A43        2.18933   0.00001  -0.00005   0.00007   0.00002   2.18935
   A44        2.19335  -0.00001   0.00004  -0.00005  -0.00001   2.19334
   A45        1.90747   0.00001  -0.00003  -0.00001  -0.00004   1.90743
   A46        2.18672  -0.00001   0.00011   0.00003   0.00014   2.18686
   A47        2.18853   0.00001  -0.00009  -0.00003  -0.00011   2.18842
   A48        1.87727  -0.00001   0.00002   0.00001   0.00003   1.87730
   A49        2.11826   0.00003   0.00004  -0.00003   0.00001   2.11827
   A50        2.27639  -0.00002  -0.00016  -0.00021  -0.00037   2.27602
   A51        1.94096  -0.00001   0.00001  -0.00003  -0.00002   1.94095
   A52        1.94139  -0.00001  -0.00005  -0.00001  -0.00007   1.94132
   A53        1.92305   0.00000   0.00003   0.00000   0.00003   1.92307
   A54        1.89065   0.00001   0.00000   0.00001   0.00001   1.89065
   A55        1.88404   0.00000   0.00002   0.00000   0.00001   1.88405
   A56        1.88172   0.00000   0.00000   0.00004   0.00004   1.88176
   A57        1.97245  -0.00001  -0.00006  -0.00005  -0.00011   1.97234
   A58        1.90430   0.00000  -0.00006   0.00003  -0.00003   1.90427
   A59        1.90511   0.00001   0.00000   0.00002   0.00002   1.90513
   A60        1.91099   0.00001   0.00011   0.00000   0.00011   1.91110
   A61        1.91054   0.00000   0.00003   0.00000   0.00002   1.91057
   A62        1.85686   0.00000  -0.00001   0.00001  -0.00001   1.85685
   A63        2.31444  -0.00002  -0.00011  -0.00006  -0.00017   2.31427
   A64        2.14022   0.00002   0.00013   0.00006   0.00018   2.14040
   A65        1.82851   0.00000  -0.00001   0.00000  -0.00001   1.82850
   A66        1.91210   0.00000   0.00000   0.00001   0.00001   1.91211
   A67        2.25370   0.00000   0.00008   0.00003   0.00010   2.25381
   A68        2.11728   0.00000  -0.00008  -0.00003  -0.00011   2.11717
   A69        1.90092   0.00000  -0.00001   0.00001  -0.00001   1.90092
   A70        2.18948   0.00000  -0.00008   0.00000  -0.00008   2.18940
   A71        2.19270   0.00000   0.00009  -0.00001   0.00008   2.19279
   A72        1.90998  -0.00001   0.00001  -0.00001   0.00000   1.90997
   A73        2.18902   0.00000  -0.00008  -0.00002  -0.00010   2.18892
   A74        2.18411   0.00001   0.00007   0.00003   0.00010   2.18422
   A75        1.87325   0.00001   0.00002   0.00000   0.00002   1.87327
   A76        2.20084   0.00001  -0.00010  -0.00024  -0.00034   2.20050
   A77        2.20825  -0.00001   0.00006   0.00025   0.00031   2.20856
   A78        1.88216   0.00000  -0.00125   0.00016  -0.00110   1.88106
   A79        1.93732  -0.00002   0.00109  -0.00023   0.00085   1.93817
   A80        2.03140   0.00001  -0.00046  -0.00025  -0.00070   2.03070
   A81        1.59446   0.00004   0.00131  -0.00042   0.00089   1.59535
   A82        2.12174   0.00002  -0.00007  -0.00010  -0.00017   2.12157
   A83        2.12527  -0.00001   0.00005   0.00009   0.00014   2.12541
   A84        2.03611  -0.00001   0.00003   0.00000   0.00003   2.03614
   A85        2.22469  -0.00009  -0.00065  -0.00152  -0.00217   2.22252
   A86        2.13309   0.00000   0.00010  -0.00015  -0.00005   2.13304
   A87        2.07590   0.00000   0.00003   0.00006   0.00010   2.07599
   A88        2.07226   0.00000  -0.00015   0.00008  -0.00007   2.07220
   A89        1.99921   0.00000   0.00021   0.00003   0.00024   1.99945
   A90        1.89971  -0.00002   0.00007  -0.00018  -0.00011   1.89959
   A91        1.90413   0.00002  -0.00009   0.00020   0.00010   1.90423
   A92        1.81783   0.00001   0.00006  -0.00016  -0.00010   1.81773
   A93        1.93668  -0.00002  -0.00017  -0.00002  -0.00018   1.93650
   A94        1.90263   0.00000  -0.00008   0.00011   0.00003   1.90266
   A95        2.11521   0.00002   0.00034  -0.00005   0.00028   2.11549
   A96        2.01976   0.00002  -0.00007   0.00003  -0.00004   2.01972
   A97        2.14696  -0.00004  -0.00026   0.00001  -0.00024   2.14672
   A98        1.96728  -0.00003   0.00049   0.00034   0.00084   1.96812
   A99        2.05974   0.00000   0.00008  -0.00011  -0.00003   2.05972
   A100       2.16440  -0.00002  -0.00017   0.00012  -0.00005   2.16435
   A101       2.04740   0.00001  -0.00008  -0.00002  -0.00009   2.04730
   A102       1.89452   0.00000   0.00012  -0.00001   0.00011   1.89462
   A103       1.92162   0.00000  -0.00020  -0.00003  -0.00024   1.92139
   A104       1.92268   0.00000   0.00005   0.00002   0.00007   1.92275
   A105       1.89488   0.00000  -0.00009   0.00000  -0.00008   1.89479
   A106       1.90760   0.00001   0.00040   0.00004   0.00044   1.90804
   A107       1.92204   0.00000  -0.00027  -0.00001  -0.00028   1.92176
   A108       1.90280  -0.00001  -0.00002  -0.00001  -0.00003   1.90277
   A109       1.90556   0.00002   0.00006   0.00002   0.00008   1.90564
   A110       1.97796   0.00000   0.00004   0.00002   0.00006   1.97801
   A111       1.87360   0.00000  -0.00002  -0.00003  -0.00005   1.87355
   A112       1.89509   0.00000   0.00000   0.00000   0.00001   1.89510
   A113       1.90602  -0.00001  -0.00007   0.00000  -0.00007   1.90595
   A114       1.84251  -0.00001   0.00012   0.00000   0.00012   1.84263
   A115       1.93293   0.00000  -0.00013  -0.00003  -0.00016   1.93277
   A116       1.91807   0.00001  -0.00008   0.00012   0.00004   1.91811
   A117       1.88016   0.00001   0.00010  -0.00007   0.00003   1.88019
   A118       1.90683   0.00001   0.00008  -0.00002   0.00006   1.90689
   A119       1.97784  -0.00003  -0.00006  -0.00001  -0.00007   1.97778
   A120       1.91852   0.00003  -0.00006   0.00004  -0.00003   1.91849
   A121       1.92310   0.00000   0.00000  -0.00007  -0.00007   1.92303
   A122       2.02216  -0.00004  -0.00032  -0.00026  -0.00058   2.02158
   A123       1.86345  -0.00001   0.00006   0.00010   0.00016   1.86361
   A124       1.87117   0.00000   0.00024   0.00014   0.00038   1.87155
   A125       1.85799   0.00002   0.00013   0.00008   0.00021   1.85820
   A126       2.36463  -0.00004  -0.00076  -0.00093  -0.00169   2.36293
   A127       2.10464   0.00003   0.00041   0.00010   0.00052   2.10515
   A128       2.06920  -0.00006  -0.00028  -0.00020  -0.00048   2.06872
   A129       2.10910   0.00002  -0.00012   0.00008  -0.00005   2.10906
   A130       2.11255  -0.00002   0.00009  -0.00009   0.00000   2.11255
   A131       2.06709   0.00001   0.00002   0.00010   0.00012   2.06721
   A132       2.09895   0.00001  -0.00016   0.00002  -0.00015   2.09881
   A133       1.93118   0.00000  -0.00001   0.00004   0.00003   1.93121
   A134       1.93565   0.00000  -0.00003  -0.00001  -0.00005   1.93560
   A135       1.94572   0.00000  -0.00003   0.00006   0.00003   1.94576
   A136       1.88260   0.00000   0.00008  -0.00007   0.00001   1.88261
   A137       1.88217   0.00000   0.00000  -0.00001  -0.00001   1.88216
   A138       1.88420   0.00000   0.00000  -0.00001  -0.00001   1.88418
   A139       1.72705   0.00002   0.00021  -0.00033  -0.00011   1.72693
   A140       1.58486  -0.00002  -0.00037  -0.00028  -0.00066   1.58420
   A141       1.53009  -0.00004  -0.00127  -0.00088  -0.00215   1.52794
   A142       1.67710   0.00000  -0.00023  -0.00080  -0.00103   1.67607
   A143       2.96584   0.00000  -0.00002   0.00045   0.00043   2.96627
   A144       1.46024   0.00002   0.00000   0.00002   0.00002   1.46025
   A145       1.55062  -0.00001  -0.00018   0.00017  -0.00001   1.55061
   A146       1.52719   0.00001   0.00057   0.00041   0.00099   1.52818
   A147       1.64623  -0.00002  -0.00050  -0.00044  -0.00094   1.64529
   A148       1.41623   0.00001   0.00022   0.00035   0.00058   1.41681
   A149       1.64002  -0.00001   0.00019   0.00033   0.00052   1.64054
   A150       1.48331   0.00005   0.00074   0.00060   0.00134   1.48465
   A151       1.61382  -0.00002   0.00071   0.00103   0.00174   1.61556
   A152       3.17761  -0.00003  -0.00044   0.00023  -0.00021   3.17740
   A153       3.27766   0.00000   0.00004  -0.00016  -0.00012   3.27754
   A154       3.20719  -0.00003  -0.00150  -0.00169  -0.00318   3.20401
   A155       3.21041   0.00003   0.00029   0.00052   0.00081   3.21122
   A156       3.28635  -0.00002   0.00056   0.00027   0.00083   3.28718
   A157       3.28765  -0.00003  -0.00035  -0.00016  -0.00050   3.28715
    D1        1.07214   0.00000   0.00042  -0.00008   0.00034   1.07248
    D2       -3.09442   0.00000   0.00034  -0.00003   0.00032  -3.09411
    D3       -1.05129   0.00000   0.00032  -0.00005   0.00027  -1.05102
    D4       -1.03485   0.00000   0.00035  -0.00005   0.00030  -1.03455
    D5        1.08177   0.00000   0.00027   0.00000   0.00028   1.08205
    D6        3.12490   0.00000   0.00025  -0.00002   0.00023   3.12513
    D7       -3.12302   0.00000   0.00042  -0.00004   0.00038  -3.12265
    D8       -1.00641   0.00000   0.00035   0.00001   0.00036  -1.00605
    D9        1.03673   0.00000   0.00033  -0.00002   0.00031   1.03704
   D10       -1.23660   0.00000   0.00002  -0.00017  -0.00015  -1.23675
   D11        0.90850   0.00000   0.00026  -0.00015   0.00011   0.90860
   D12        2.95491   0.00000   0.00021  -0.00019   0.00002   2.95493
   D13        2.92073   0.00000   0.00006  -0.00023  -0.00017   2.92056
   D14       -1.21736   0.00000   0.00029  -0.00021   0.00008  -1.21728
   D15        0.82906   0.00000   0.00025  -0.00025  -0.00001   0.82905
   D16        0.89035   0.00000   0.00015  -0.00017  -0.00002   0.89033
   D17        3.03545   0.00000   0.00038  -0.00015   0.00023   3.03568
   D18       -1.20132   0.00000   0.00033  -0.00019   0.00014  -1.20118
   D19       -0.26183  -0.00001  -0.00010   0.00000  -0.00011  -0.26193
   D20        2.90649   0.00000  -0.00012   0.00025   0.00013   2.90662
   D21       -2.43676  -0.00001  -0.00029  -0.00002  -0.00031  -2.43707
   D22        0.73156   0.00000  -0.00031   0.00023  -0.00008   0.73148
   D23        1.86725  -0.00002  -0.00048   0.00002  -0.00045   1.86679
   D24       -1.24762  -0.00001  -0.00050   0.00027  -0.00022  -1.24784
   D25       -2.83240   0.00001   0.00064   0.00042   0.00107  -2.83133
   D26        0.27994   0.00000   0.00066   0.00015   0.00081   0.28075
   D27        3.01889   0.00000  -0.00052  -0.00014  -0.00067   3.01822
   D28       -0.09640   0.00001  -0.00054   0.00010  -0.00043  -0.09683
   D29       -0.66234   0.00000  -0.00088  -0.00038  -0.00126  -0.66360
   D30       -0.55207   0.00002   0.00031  -0.00043  -0.00012  -0.55220
   D31        1.65613  -0.00002   0.00021  -0.00068  -0.00047   1.65567
   D32       -0.98895   0.00000  -0.00059   0.00044  -0.00014  -0.98909
   D33        1.13025   0.00000  -0.00059   0.00034  -0.00025   1.13000
   D34       -3.12483  -0.00001  -0.00062   0.00039  -0.00024  -3.12507
   D35       -3.08738   0.00000  -0.00047   0.00035  -0.00013  -3.08750
   D36       -0.96818   0.00000  -0.00047   0.00024  -0.00023  -0.96841
   D37        1.05992   0.00000  -0.00051   0.00029  -0.00022   1.05970
   D38        1.10907   0.00000  -0.00045   0.00041  -0.00004   1.10903
   D39       -3.05492   0.00000  -0.00044   0.00030  -0.00014  -3.05507
   D40       -1.02682   0.00000  -0.00048   0.00035  -0.00013  -1.02695
   D41        0.10217  -0.00001  -0.00043  -0.00120  -0.00163   0.10054
   D42       -3.07943  -0.00001  -0.00019  -0.00183  -0.00202  -3.08146
   D43       -2.01490   0.00000  -0.00033  -0.00110  -0.00143  -2.01633
   D44        1.08668  -0.00001  -0.00009  -0.00173  -0.00183   1.08485
   D45        2.23410   0.00000  -0.00041  -0.00118  -0.00159   2.23251
   D46       -0.94750  -0.00001  -0.00017  -0.00181  -0.00198  -0.94949
   D47        3.10544  -0.00001   0.00006  -0.00019  -0.00013   3.10532
   D48        0.02802  -0.00002  -0.00017  -0.00049  -0.00066   0.02736
   D49       -0.00155   0.00000  -0.00015   0.00036   0.00021  -0.00135
   D50       -3.07898  -0.00001  -0.00039   0.00006  -0.00033  -3.07931
   D51       -3.10388   0.00001  -0.00012   0.00038   0.00027  -3.10361
   D52        0.01905   0.00000  -0.00005   0.00022   0.00016   0.01921
   D53        0.00670   0.00001   0.00006  -0.00011  -0.00005   0.00665
   D54        3.12963   0.00000   0.00013  -0.00028  -0.00015   3.12948
   D55       -0.00424   0.00000   0.00018  -0.00048  -0.00029  -0.00453
   D56       -3.00091   0.00000   0.00081   0.00101   0.00182  -2.99909
   D57        3.07905   0.00001   0.00040  -0.00021   0.00019   3.07925
   D58        0.08238   0.00001   0.00103   0.00128   0.00231   0.08469
   D59       -0.00966  -0.00001   0.00005  -0.00018  -0.00013  -0.00979
   D60        3.10057  -0.00001  -0.00012  -0.00034  -0.00046   3.10011
   D61       -3.13253   0.00000  -0.00001  -0.00002  -0.00003  -3.13256
   D62       -0.02231   0.00000  -0.00018  -0.00018  -0.00035  -0.02266
   D63        0.00849   0.00001  -0.00014   0.00040   0.00026   0.00875
   D64        2.98739   0.00001  -0.00083  -0.00124  -0.00207   2.98532
   D65       -3.10169   0.00001   0.00002   0.00056   0.00058  -3.10111
   D66       -0.12280   0.00001  -0.00066  -0.00109  -0.00175  -0.12455
   D67       -2.16677  -0.00001  -0.00006  -0.00070  -0.00075  -2.16753
   D68        1.01837  -0.00001   0.00066  -0.00015   0.00051   1.01888
   D69        2.66410  -0.00003   0.00017  -0.00059  -0.00042   2.66367
   D70       -0.62356   0.00000   0.00052  -0.00043   0.00008  -0.62347
   D71        1.15669  -0.00001   0.00071   0.00114   0.00185   1.15854
   D72       -1.94135   0.00000   0.00143   0.00169   0.00312  -1.93823
   D73       -0.29563  -0.00003   0.00094   0.00125   0.00219  -0.29344
   D74        2.69991   0.00000   0.00128   0.00141   0.00269   2.70260
   D75       -1.05464   0.00000   0.00016   0.00031   0.00047  -1.05418
   D76        3.09819   0.00000   0.00011   0.00032   0.00043   3.09862
   D77        1.07572   0.00000   0.00016   0.00028   0.00044   1.07616
   D78        1.05438   0.00000   0.00013   0.00029   0.00042   1.05479
   D79       -1.07598   0.00000   0.00008   0.00030   0.00038  -1.07560
   D80       -3.09845   0.00000   0.00013   0.00027   0.00039  -3.09806
   D81        3.14015   0.00000   0.00011   0.00033   0.00044   3.14059
   D82        1.00980   0.00000   0.00006   0.00034   0.00040   1.01020
   D83       -1.01268   0.00000   0.00011   0.00031   0.00042  -1.01226
   D84       -0.08247   0.00000   0.00087   0.00098   0.00185  -0.08062
   D85        3.06539   0.00001   0.00065   0.00090   0.00155   3.06694
   D86        2.04413   0.00000   0.00083   0.00099   0.00181   2.04594
   D87       -1.09120   0.00000   0.00061   0.00090   0.00151  -1.08969
   D88       -2.20978   0.00000   0.00089   0.00099   0.00188  -2.20790
   D89        0.93808   0.00000   0.00067   0.00090   0.00158   0.93965
   D90       -3.13750   0.00001  -0.00030  -0.00002  -0.00033  -3.13782
   D91       -0.01149   0.00001  -0.00005   0.00009   0.00004  -0.01145
   D92       -0.00136   0.00001  -0.00012   0.00005  -0.00006  -0.00142
   D93        3.12465   0.00000   0.00014   0.00016   0.00030   3.12494
   D94        3.13591   0.00000   0.00032   0.00010   0.00042   3.13633
   D95        0.00746  -0.00001   0.00037  -0.00008   0.00030   0.00775
   D96       -0.00092   0.00000   0.00016   0.00004   0.00019  -0.00072
   D97       -3.12937   0.00000   0.00021  -0.00015   0.00007  -3.12930
   D98        0.00319  -0.00001   0.00003  -0.00012  -0.00009   0.00310
   D99        3.10283  -0.00002  -0.00046   0.00006  -0.00040   3.10243
   D100      -3.12425  -0.00001  -0.00020  -0.00022  -0.00042  -3.12467
   D101      -0.02461  -0.00001  -0.00069  -0.00004  -0.00073  -0.02534
   D102       0.00297  -0.00001  -0.00014  -0.00011  -0.00026   0.00271
   D103      -3.12619   0.00001  -0.00003   0.00013   0.00010  -3.12609
   D104       3.13139  -0.00001  -0.00020   0.00007  -0.00013   3.13126
   D105       0.00224   0.00001  -0.00009   0.00031   0.00023   0.00246
   D106      -0.00374   0.00002   0.00007   0.00014   0.00021  -0.00353
   D107      -3.10315   0.00002   0.00056  -0.00002   0.00054  -3.10261
   D108       3.12545   0.00000  -0.00004  -0.00010  -0.00015   3.12531
   D109       0.02605   0.00000   0.00045  -0.00027   0.00018   0.02623
   D110       0.33139   0.00002   0.00142   0.00046   0.00188   0.33327
   D111      -3.06182  -0.00001  -0.00280  -0.00343  -0.00623  -3.06805
   D112       1.84322  -0.00002   0.00009  -0.00040  -0.00030   1.84291
   D113      -2.95496   0.00004   0.00085   0.00019   0.00105  -2.95392
   D114      -1.34021   0.00001   0.00156   0.00120   0.00276  -1.33745
   D115      -2.86005   0.00001   0.00084   0.00066   0.00150  -2.85855
   D116       0.02993  -0.00002  -0.00338  -0.00323  -0.00661   0.02332
   D117      -1.34822  -0.00002  -0.00049  -0.00019  -0.00068  -1.34890
   D118       0.13679   0.00003   0.00027   0.00040   0.00067   0.13746
   D119       1.75154   0.00001   0.00098   0.00141   0.00239   1.75392
   D120       0.39964   0.00000   0.00018  -0.00010   0.00009   0.39972
   D121      -1.84462   0.00000   0.00093   0.00027   0.00120  -1.84342
   D122       0.26221  -0.00002  -0.00159   0.00025  -0.00134   0.26087
   D123      -2.63087   0.00001   0.00256   0.00410   0.00667  -2.62421
   D124      -1.26883   0.00002  -0.00028   0.00116   0.00088  -1.26795
   D125      -2.73900  -0.00004  -0.00113   0.00044  -0.00069  -2.73969
   D126       1.94055  -0.00002  -0.00184  -0.00057  -0.00241   1.93814
   D127      -1.89912  -0.00001  -0.00044   0.00043  -0.00001  -1.89912
   D128       1.49099   0.00002   0.00372   0.00428   0.00800   1.49899
   D129       2.85303   0.00003   0.00087   0.00134   0.00221   2.85524
   D130       1.38286  -0.00003   0.00002   0.00062   0.00064   1.38350
   D131      -0.22077   0.00000  -0.00069  -0.00039  -0.00108  -0.22185
   D132       0.89013  -0.00001  -0.00071   0.00053  -0.00018   0.88995
   D133      -2.26349  -0.00003  -0.00040   0.00006  -0.00035  -2.26383
   D134       0.10111  -0.00001   0.00047  -0.00021   0.00026   0.10137
   D135      -3.10818  -0.00002   0.00024  -0.00036  -0.00011  -3.10829
   D136      -3.02904   0.00000   0.00017   0.00024   0.00041  -3.02863
   D137       0.04485   0.00000  -0.00005   0.00009   0.00004   0.04489
   D138      -1.12995   0.00001   0.00120   0.00144   0.00264  -1.12731
   D139       0.91197   0.00001   0.00120   0.00141   0.00260   0.91457
   D140       3.04058   0.00002   0.00118   0.00143   0.00261   3.04319
   D141       2.00018   0.00000   0.00149   0.00099   0.00248   2.00266
   D142      -2.24109  -0.00001   0.00149   0.00096   0.00245  -2.23864
   D143      -0.11248   0.00000   0.00147   0.00098   0.00245  -0.11002
   D144       3.06757   0.00001   0.00009  -0.00093  -0.00084   3.06673
   D145       1.33485  -0.00001  -0.00028  -0.00071  -0.00099   1.33386
   D146      -1.63378  -0.00001  -0.00036  -0.00126  -0.00162  -1.63540
   D147      -0.22530   0.00001  -0.00002  -0.00081  -0.00083  -0.22613
   D148      -1.59427  -0.00003  -0.00039  -0.00067  -0.00105  -1.59532
   D149       0.43203  -0.00002  -0.00013  -0.00097  -0.00110   0.43093
   D150       2.50629  -0.00002  -0.00025  -0.00082  -0.00107   2.50522
   D151       1.61488  -0.00002  -0.00017  -0.00052  -0.00069   1.61420
   D152      -2.64199  -0.00002   0.00009  -0.00082  -0.00074  -2.64273
   D153      -0.56774  -0.00001  -0.00003  -0.00068  -0.00071  -0.56845
   D154       0.71217  -0.00001   0.00070   0.00037   0.00107   0.71324
   D155      -2.48169  -0.00002   0.00086   0.00016   0.00102  -2.48067
   D156      -1.36087   0.00000   0.00046   0.00068   0.00114  -1.35973
   D157       1.72846  -0.00001   0.00062   0.00047   0.00109   1.72955
   D158       2.87756   0.00000   0.00060   0.00065   0.00125   2.87881
   D159      -0.31630  -0.00001   0.00076   0.00044   0.00120  -0.31510
   D160       0.96829   0.00000  -0.00075   0.00016  -0.00060   0.96770
   D161      -2.11715   0.00001  -0.00093   0.00039  -0.00055  -2.11770
   D162       0.02292   0.00001  -0.00108   0.00033  -0.00074   0.02217
   D163      -2.95054   0.00002   0.00010   0.00036   0.00046  -2.95008
   D164       3.11119   0.00000  -0.00089   0.00011  -0.00078   3.11041
   D165       0.13774   0.00001   0.00028   0.00015   0.00043   0.13816
   D166      -2.58499   0.00000   0.00085   0.00044   0.00130  -2.58370
   D167       0.53772  -0.00001   0.00021  -0.00014   0.00007   0.53779
   D168      -1.12343   0.00002   0.00086   0.00044   0.00130  -1.12213
   D169       2.17192  -0.00001   0.00030   0.00005   0.00035   2.17227
   D170      -3.04992   0.00000   0.00377   0.00059   0.00436  -3.04556
   D171      -0.97794   0.00000   0.00362   0.00056   0.00418  -0.97376
   D172       1.14518  -0.00001   0.00318   0.00054   0.00372   1.14890
   D173       0.25871   0.00000   0.00493   0.00063   0.00555   0.26427
   D174       2.33069   0.00000   0.00477   0.00060   0.00537   2.33606
   D175      -1.82937   0.00000   0.00433   0.00058   0.00491  -1.82446
   D176       1.06969   0.00000  -0.00085   0.00034  -0.00050   1.06919
   D177       3.11869   0.00000  -0.00081   0.00045  -0.00037   3.11833
   D178      -1.05432   0.00000  -0.00088   0.00032  -0.00056  -1.05488
   D179      -0.93718   0.00000  -0.00097   0.00039  -0.00057  -0.93776
   D180       1.11182   0.00000  -0.00094   0.00050  -0.00044   1.11138
   D181      -3.06120   0.00000  -0.00100   0.00037  -0.00063  -3.06183
   D182      -3.04873   0.00000  -0.00110   0.00048  -0.00062  -3.04936
   D183      -0.99973   0.00000  -0.00107   0.00058  -0.00048  -1.00022
   D184       1.11044   0.00000  -0.00113   0.00045  -0.00068   1.10976
   D185      -3.07586   0.00000  -0.00125   0.00075  -0.00050  -3.07636
   D186      -0.98737   0.00000  -0.00118   0.00068  -0.00051  -0.98788
   D187       1.11277  -0.00001  -0.00123   0.00069  -0.00053   1.11224
   D188      -1.06195   0.00001  -0.00111   0.00081  -0.00031  -1.06226
   D189       1.02653   0.00000  -0.00105   0.00074  -0.00031   1.02622
   D190       3.12667   0.00000  -0.00109   0.00075  -0.00034   3.12634
   D191       1.03449   0.00001  -0.00097   0.00070  -0.00028   1.03421
   D192       3.12297   0.00000  -0.00091   0.00063  -0.00028   3.12270
   D193      -1.06007   0.00000  -0.00095   0.00064  -0.00030  -1.06037
   D194      -2.41444   0.00001   0.00241   0.00101   0.00342  -2.41102
   D195       0.75092   0.00001   0.00195   0.00180   0.00375   0.75468
   D196       1.71968   0.00000   0.00253   0.00103   0.00356   1.72324
   D197      -1.39814   0.00000   0.00207   0.00182   0.00390  -1.39424
   D198      -0.26962   0.00000   0.00229   0.00081   0.00310  -0.26652
   D199       2.89574  -0.00001   0.00184   0.00160   0.00344   2.89918
   D200       3.09920   0.00004   0.00046   0.00052   0.00098   3.10018
   D201      -0.06671   0.00004   0.00092  -0.00029   0.00063  -0.06608
   D202      -3.04375   0.00000  -0.00044   0.00052   0.00008  -3.04367
   D203      -1.32037   0.00002  -0.00016   0.00025   0.00009  -1.32027
   D204       1.64706   0.00002  -0.00007   0.00082   0.00076   1.64782
   D205       0.22833   0.00001  -0.00034   0.00039   0.00005   0.22838
   D206      -0.01458   0.00000   0.00034  -0.00036  -0.00002  -0.01460
   D207       3.02440   0.00000  -0.00026  -0.00009  -0.00035   3.02405
   D208      -3.13234  -0.00001  -0.00012   0.00043   0.00031  -3.13203
   D209      -0.09336  -0.00001  -0.00072   0.00071  -0.00002  -0.09337
         Item               Value     Threshold  Converged?
 Maximum Force            0.000093     0.000450     YES
 RMS     Force            0.000016     0.000300     YES
 Maximum Displacement     0.026514     0.001800     NO 
 RMS     Displacement     0.006425     0.001200     NO 
 Predicted change in Energy=-1.293387D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.947488    0.873402    1.104359
      2          6           0       -6.215939   -0.172179    0.001739
      3          6           0       -5.149933   -1.283178   -0.059708
      4          6           0       -3.794649   -0.824716   -0.587749
      5          8           0       -3.604731    0.257936   -1.195752
      6          8           0       -2.804712   -1.725363   -0.364258
      7          6           0       -3.143225    3.804772   -2.537931
      8          6           0       -1.814785    3.896064   -3.320638
      9          6           0       -0.766434    2.965364   -2.773264
     10          6           0       -0.824790    1.996015   -1.785460
     11          7           0        0.551977    2.908188   -3.264254
     12          6           0        1.236806    1.927583   -2.586788
     13          7           0        0.425459    1.366341   -1.681678
     14          6           0        3.931689    4.308384    1.715048
     15          6           0        4.341666    2.952940    2.327849
     16          6           0        3.576630    1.791020    1.751537
     17          6           0        2.529471    1.713412    0.846380
     18          7           0        3.848556    0.456525    2.100121
     19          6           0        2.985136   -0.366545    1.418654
     20          7           0        2.178192    0.373321    0.650373
     21          1           0       -4.993956    1.386265    0.927309
     22          1           0       -5.913278    0.401196    2.097381
     23          1           0       -6.739009    1.633192    1.125032
     24          1           0       -7.196756   -0.638899    0.170927
     25          1           0       -6.260805    0.331677   -0.971914
     26          1           0       -4.995350   -1.743553    0.925636
     27          1           0       -5.483731   -2.095597   -0.723253
     28          1           0       -3.531330    2.779809   -2.526570
     29          1           0       -3.897089    4.453804   -2.997913
     30          1           0       -3.008934    4.125211   -1.497434
     31          1           0       -2.001430    3.654258   -4.378366
     32          1           0       -1.444945    4.932680   -3.298056
     33          1           0       -1.667349    1.675896   -1.193607
     34          1           0        0.927033    3.484103   -4.007255
     35          1           0        2.256580    1.635572   -2.776853
     36          1           0        4.111263    4.325253    0.633089
     37          1           0        2.869946    4.519241    1.891745
     38          1           0        4.514053    5.118931    2.166565
     39          1           0        4.189047    2.989180    3.417166
     40          1           0        5.419652    2.796653    2.170321
     41          1           0        2.006609    2.507821    0.343053
     42          1           0        4.557534    0.154002    2.756181
     43          1           0        2.952407   -1.440216    1.498522
     44          8           0       -0.653114   -1.243516   -1.495869
     45          1           0       -0.856526   -0.786918   -2.337193
     46          1           0       -1.858097   -1.476751   -0.836295
     47          6           0        3.322564   -1.937933   -1.913888
     48          8           0        2.541709   -0.950835   -2.033572
     49          7           0        2.847091   -3.209173   -1.702278
     50          6           0        1.419309   -3.521077   -1.726153
     51          6           0        0.724473   -3.432571   -0.361520
     52          8           0        0.993230   -2.487404    0.460001
     53          7           0       -0.218234   -4.368701   -0.122275
     54          1           0        0.903146   -2.771590   -2.339025
     55          1           0        1.275688   -4.510373   -2.175707
     56          1           0        3.508883   -3.966497   -1.583021
     57          1           0       -0.388094   -5.067229   -0.837484
     58          6           0       -1.156723   -4.323138    1.015985
     59          1           0       -1.739747   -5.248136    1.023465
     60          1           0       -0.602530   -4.252757    1.957749
     61          1           0       -1.834418   -3.468206    0.912850
     62          6           0        4.829517   -1.781756   -2.012021
     63          1           0        5.089644   -1.455672   -3.025801
     64          1           0        5.155484   -0.995997   -1.322625
     65          1           0        5.376450   -2.704349   -1.791126
     66          6           0       -1.686259    0.688798    4.620253
     67          1           0       -1.628034   -0.322562    5.052696
     68          1           0       -2.522318    1.181500    5.134136
     69          6           0       -2.033315    0.621411    3.112792
     70          1           0       -3.015075    0.143951    2.975066
     71          1           0       -2.112132    1.631399    2.697860
     72          8           0       -0.707731    0.325121    1.096627
     73          6           0       -1.038382   -0.130113    2.234956
     74          7           0       -0.535617   -1.312849    2.687064
     75          1           0       -0.803004   -1.681939    3.588868
     76          1           0        0.048966   -1.867067    2.055860
     77          6           0       -0.382525    1.461211    4.913085
     78          1           0       -0.452968    2.493174    4.545238
     79          1           0       -0.185017    1.501049    5.991389
     80          1           0        0.482370    0.989226    4.427625
     81         29           0        0.690728   -0.297132   -0.505457
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0985330      0.0755076      0.0710842
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5105.6616810764 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33599 LenP2D=  121772.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.002274   -0.000023   -0.000210 Ang=   0.26 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48892773     A.U. after   12 cycles
            NFock= 12  Conv=0.47D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33599 LenP2D=  121772.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000013239   -0.000008687    0.000006274
      3        6          -0.000009040    0.000000536    0.000014670
      4        6           0.000063743    0.000038927    0.000018563
      5        8          -0.000062062   -0.000028639   -0.000056267
      6        8           0.000008836    0.000026277    0.000001256
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000028792    0.000027326    0.000008578
      9        6          -0.000048021   -0.000006485   -0.000037688
     10        6           0.000024678    0.000001355    0.000011673
     11        7           0.000050223   -0.000011053    0.000040712
     12        6          -0.000034778   -0.000019039    0.000041862
     13        7          -0.000000721    0.000048898   -0.000025546
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000003461    0.000008435    0.000002930
     16        6          -0.000006416    0.000020774   -0.000010692
     17        6           0.000010356   -0.000003356    0.000000928
     18        7           0.000015782   -0.000041273    0.000026021
     19        6          -0.000028682    0.000018794   -0.000021521
     20        7          -0.000031404   -0.000008117   -0.000077161
     21        1          -0.000007508   -0.000000018    0.000001023
     22        1          -0.000004051   -0.000005242   -0.000001316
     23        1          -0.000002007   -0.000002071    0.000002804
     24        1          -0.000002570   -0.000003831   -0.000002034
     25        1           0.000001358    0.000000211   -0.000002470
     26        1          -0.000003365    0.000004202   -0.000005809
     27        1          -0.000004538   -0.000003182   -0.000007209
     28        1           0.000003303    0.000001228    0.000013705
     29        1          -0.000003684   -0.000001583   -0.000000303
     30        1           0.000005366    0.000007618    0.000002700
     31        1          -0.000008899   -0.000003862   -0.000005178
     32        1          -0.000000691   -0.000005458    0.000005222
     33        1          -0.000001457   -0.000014513    0.000014035
     34        1          -0.000010845    0.000008270   -0.000003665
     35        1           0.000003286   -0.000000801   -0.000021706
     36        1          -0.000001661    0.000004803   -0.000000662
     37        1          -0.000001946    0.000003692    0.000001295
     38        1          -0.000000761    0.000001872   -0.000002992
     39        1           0.000002388    0.000002327    0.000000157
     40        1          -0.000000773    0.000001090    0.000002451
     41        1          -0.000007054   -0.000002864   -0.000001464
     42        1          -0.000009160    0.000005660   -0.000016971
     43        1           0.000010383   -0.000004931    0.000013705
     44        8           0.000025991    0.000074495   -0.000075885
     45        1           0.000025305   -0.000057386    0.000079907
     46        1          -0.000081899   -0.000020669   -0.000013478
     47        6           0.000051206   -0.000048655    0.000007146
     48        8          -0.000144399   -0.000062179   -0.000126941
     49        7           0.000023441    0.000067169    0.000018491
     50        6          -0.000023447   -0.000005548   -0.000031812
     51        6           0.000085523    0.000102992   -0.000059060
     52        8          -0.000016300   -0.000058716    0.000037921
     53        7          -0.000037910   -0.000076001    0.000015042
     54        1          -0.000002155   -0.000012680    0.000023874
     55        1           0.000004517   -0.000005009    0.000000778
     56        1          -0.000005672   -0.000001806    0.000015144
     57        1          -0.000023514    0.000014849    0.000000696
     58        6           0.000021450   -0.000003968    0.000016112
     59        1           0.000004797   -0.000009736   -0.000004202
     60        1          -0.000002904    0.000006630    0.000003601
     61        1          -0.000006345    0.000002453    0.000000319
     62        6           0.000001522    0.000010886    0.000010486
     63        1           0.000007530   -0.000005091   -0.000000596
     64        1          -0.000007745    0.000000678   -0.000001129
     65        1           0.000000131   -0.000000039   -0.000002792
     66        6          -0.000002331   -0.000003363    0.000010644
     67        1           0.000004090   -0.000002093    0.000005789
     68        1           0.000003298   -0.000001377   -0.000000182
     69        6           0.000005015    0.000005567    0.000016841
     70        1          -0.000017914   -0.000000049   -0.000018661
     71        1          -0.000008547   -0.000014959    0.000009058
     72        8           0.000002390   -0.000041144    0.000066807
     73        6           0.000073715    0.000039797   -0.000052239
     74        7          -0.000012074    0.000023992    0.000035462
     75        1           0.000000642   -0.000021370    0.000015255
     76        1          -0.000012971    0.000001301   -0.000015709
     77        6           0.000001613   -0.000007155   -0.000031706
     78        1           0.000000059    0.000013208    0.000012269
     79        1          -0.000003005    0.000000608    0.000005922
     80        1           0.000001257   -0.000002578   -0.000001844
     81       29           0.000118905    0.000057218    0.000126915
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000144399 RMS     0.000030224

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000121821 RMS     0.000015977
 Search for a local minimum.
 Step number  38 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
                                                     32   33   34   35   36
                                                     37   38
 DE=  1.86D-06 DEPred=-1.29D-06 R=-1.44D+00
 Trust test=-1.44D+00 RLast= 2.70D-02 DXMaxT set to 4.60D-01
 ITU= -1  0  1  1  1  1  1  1  1  1 -1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00069   0.00101   0.00211   0.00230   0.00231
     Eigenvalues ---    0.00234   0.00242   0.00265   0.00305   0.00358
     Eigenvalues ---    0.00474   0.00487   0.00549   0.00668   0.00739
     Eigenvalues ---    0.00818   0.00853   0.00939   0.01131   0.01168
     Eigenvalues ---    0.01268   0.01376   0.01423   0.01430   0.01547
     Eigenvalues ---    0.01631   0.01746   0.01815   0.01836   0.01904
     Eigenvalues ---    0.01958   0.01979   0.02022   0.02062   0.02198
     Eigenvalues ---    0.02248   0.02260   0.02331   0.02394   0.02473
     Eigenvalues ---    0.02524   0.02782   0.02837   0.03142   0.03345
     Eigenvalues ---    0.03383   0.03574   0.03740   0.03860   0.03919
     Eigenvalues ---    0.04049   0.04114   0.04218   0.04336   0.04452
     Eigenvalues ---    0.04713   0.04746   0.04827   0.04907   0.05186
     Eigenvalues ---    0.05239   0.05285   0.05385   0.05388   0.05396
     Eigenvalues ---    0.05435   0.05449   0.05478   0.05481   0.05509
     Eigenvalues ---    0.05528   0.05544   0.06015   0.06750   0.06823
     Eigenvalues ---    0.06907   0.07274   0.07491   0.07533   0.07674
     Eigenvalues ---    0.08360   0.08434   0.08492   0.09025   0.09323
     Eigenvalues ---    0.09441   0.09579   0.09892   0.09903   0.10111
     Eigenvalues ---    0.10278   0.10552   0.10787   0.11378   0.11885
     Eigenvalues ---    0.12251   0.12324   0.12743   0.12845   0.12933
     Eigenvalues ---    0.13242   0.13412   0.13611   0.14814   0.15168
     Eigenvalues ---    0.15798   0.15892   0.15946   0.15968   0.15969
     Eigenvalues ---    0.15981   0.15993   0.15997   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16003   0.16003
     Eigenvalues ---    0.16005   0.16007   0.16009   0.16012   0.16015
     Eigenvalues ---    0.16019   0.16037   0.16066   0.16075   0.16101
     Eigenvalues ---    0.16122   0.16265   0.16496   0.16768   0.18778
     Eigenvalues ---    0.20390   0.21688   0.21747   0.21957   0.21991
     Eigenvalues ---    0.22109   0.22338   0.22569   0.22761   0.22918
     Eigenvalues ---    0.23201   0.23235   0.23569   0.24013   0.24327
     Eigenvalues ---    0.24717   0.24818   0.25037   0.25160   0.25589
     Eigenvalues ---    0.26438   0.26574   0.27950   0.28112   0.28164
     Eigenvalues ---    0.28225   0.28249   0.28358   0.28683   0.29890
     Eigenvalues ---    0.30099   0.30749   0.30962   0.31728   0.31925
     Eigenvalues ---    0.33528   0.33600   0.33615   0.33626   0.33633
     Eigenvalues ---    0.33638   0.33646   0.33712   0.33758   0.33856
     Eigenvalues ---    0.33904   0.33929   0.33943   0.33954   0.33974
     Eigenvalues ---    0.34003   0.34012   0.34024   0.34046   0.34054
     Eigenvalues ---    0.34074   0.34106   0.34117   0.34166   0.34176
     Eigenvalues ---    0.34181   0.34203   0.34276   0.34279   0.34308
     Eigenvalues ---    0.34361   0.34424   0.35159   0.35605   0.36277
     Eigenvalues ---    0.36336   0.36386   0.36563   0.39573   0.39839
     Eigenvalues ---    0.42542   0.42636   0.43540   0.45297   0.45407
     Eigenvalues ---    0.45433   0.45607   0.45619   0.45807   0.45916
     Eigenvalues ---    0.49253   0.49389   0.49823   0.50082   0.52574
     Eigenvalues ---    0.53033   0.55172   0.55199   0.55516   0.60265
     Eigenvalues ---    0.72625   0.74468   0.75988   0.812061000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    38   37   36   35   34
 RFO step:  Lambda=-3.46255936D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.39780    0.15443   -0.58993   -0.15913    0.19684
 Iteration  1 RMS(Cart)=  0.00523806 RMS(Int)=  0.00000406
 Iteration  2 RMS(Cart)=  0.00001570 RMS(Int)=  0.00000092
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000092
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00000   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296  -0.00001   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00001   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00001   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00001   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00003   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00000   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00002   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564  -0.00001   0.00000   0.00000   0.00000   4.71564
    R1        2.91599   0.00000  -0.00004  -0.00001  -0.00005   2.91594
    R2        2.07319   0.00001  -0.00003   0.00001  -0.00002   2.07317
    R3        2.07890   0.00000   0.00001  -0.00001   0.00000   2.07891
    R4        2.07372   0.00000   0.00000   0.00000   0.00000   2.07372
    R5        2.91193   0.00001   0.00006   0.00003   0.00009   2.91203
    R6        2.07737   0.00000   0.00003  -0.00001   0.00002   2.07739
    R7        2.07344   0.00000   0.00000   0.00000   0.00000   2.07344
    R8        2.88195  -0.00002   0.00006  -0.00002   0.00005   2.88200
    R9        2.07590   0.00000  -0.00001  -0.00001  -0.00002   2.07588
   R10        2.08019   0.00000   0.00000   0.00001   0.00002   2.08021
   R11        2.37375   0.00005  -0.00006   0.00002  -0.00004   2.37371
   R12        2.56411   0.00003  -0.00003   0.00005   0.00002   2.56412
   R13        5.96005  -0.00006   0.00202  -0.00492  -0.00290   5.95715
   R14        2.05338   0.00004  -0.00070   0.00002  -0.00067   2.05271
   R15        2.91883  -0.00002   0.00008  -0.00001   0.00007   2.91889
   R16        2.07122   0.00000  -0.00001  -0.00001  -0.00002   2.07119
   R17        2.07107   0.00000   0.00001   0.00000   0.00000   2.07108
   R18        2.07298   0.00000  -0.00001   0.00001  -0.00001   2.07297
   R19        2.84393  -0.00001  -0.00002  -0.00001  -0.00003   2.84391
   R20        2.08050   0.00000  -0.00001   0.00001   0.00000   2.08050
   R21        2.08030   0.00001  -0.00001   0.00000  -0.00001   2.08029
   R22        2.61766   0.00001   0.00002   0.00000   0.00002   2.61768
   R23        2.66079  -0.00004   0.00000  -0.00006  -0.00005   2.66074
   R24        2.65261   0.00002  -0.00014   0.00000  -0.00014   2.65248
   R25        2.03764   0.00000  -0.00007  -0.00005  -0.00012   2.03752
   R26        2.59763   0.00000   0.00002   0.00002   0.00004   2.59766
   R27        1.91264   0.00000   0.00001   0.00000   0.00000   1.91264
   R28        2.53005   0.00001   0.00001  -0.00001   0.00000   2.53005
   R29        2.03647   0.00000  -0.00002   0.00000  -0.00002   2.03645
   R30        3.88246  -0.00003  -0.00094  -0.00008  -0.00102   3.88144
   R31        2.91584   0.00001   0.00000   0.00002   0.00002   2.91586
   R32        2.07282   0.00000  -0.00002   0.00000  -0.00002   2.07280
   R33        2.07266   0.00000  -0.00001  -0.00001  -0.00002   2.07264
   R34        2.07009   0.00000   0.00001   0.00000   0.00001   2.07010
   R35        2.84558   0.00000   0.00000   0.00000   0.00000   2.84558
   R36        2.07974   0.00000   0.00000   0.00000   0.00001   2.07975
   R37        2.07981   0.00000  -0.00001   0.00000  -0.00001   2.07980
   R38        2.61976   0.00000   0.00003   0.00000   0.00003   2.61979
   R39        2.65662  -0.00002   0.00001  -0.00002  -0.00001   2.65661
   R40        2.64404   0.00001  -0.00003   0.00000  -0.00003   2.64401
   R41        2.03337   0.00000   0.00001   0.00000   0.00001   2.03338
   R42        2.59611   0.00000   0.00003   0.00001   0.00004   2.59615
   R43        1.91281   0.00000   0.00000   0.00000   0.00001   1.91282
   R44        2.52744   0.00001  -0.00002   0.00001  -0.00001   2.52744
   R45        2.03549  -0.00001  -0.00001   0.00000  -0.00001   2.03548
   R46        3.77851  -0.00002   0.00019  -0.00016   0.00003   3.77854
   R47        1.84931  -0.00001  -0.00005   0.00002  -0.00003   1.84928
   R48        2.63305  -0.00005   0.00121   0.00018   0.00139   2.63444
   R49        3.62634   0.00001   0.00000   0.00010   0.00010   3.62644
   R50        2.38916  -0.00001   0.00001  -0.00001   0.00000   2.38916
   R51        2.59582   0.00007   0.00005   0.00006   0.00011   2.59593
   R52        2.86898   0.00000  -0.00002  -0.00001  -0.00002   2.86896
   R53        4.70105   0.00012   0.00356   0.00214   0.00570   4.70675
   R54        2.76211  -0.00001  -0.00001  -0.00003  -0.00004   2.76207
   R55        1.91388   0.00000   0.00001   0.00000   0.00000   1.91389
   R56        2.89865   0.00001  -0.00014  -0.00003  -0.00017   2.89848
   R57        2.07334   0.00000  -0.00003   0.00000  -0.00003   2.07331
   R58        2.07133   0.00000   0.00002  -0.00001   0.00001   2.07133
   R59        2.42037   0.00003   0.00010   0.00007   0.00017   2.42055
   R60        2.55097  -0.00008   0.00008  -0.00008   0.00000   2.55098
   R61        4.55926  -0.00005  -0.00559  -0.00112  -0.00671   4.55255
   R62        1.91630   0.00000   0.00001   0.00002   0.00003   1.91633
   R63        2.78917   0.00002  -0.00002   0.00002   0.00000   2.78917
   R64        2.06629   0.00000   0.00000   0.00001   0.00001   2.06630
   R65        2.06923   0.00001  -0.00005  -0.00002  -0.00007   2.06916
   R66        2.07079  -0.00001   0.00007   0.00001   0.00009   2.07088
   R67        2.07160   0.00000  -0.00002  -0.00001  -0.00003   2.07157
   R68        2.06917   0.00000   0.00002   0.00002   0.00004   2.06921
   R69        2.06932   0.00000   0.00000   0.00000   0.00000   2.06932
   R70        2.08149   0.00000  -0.00002  -0.00001  -0.00003   2.08146
   R71        2.07511   0.00000  -0.00001  -0.00001  -0.00002   2.07509
   R72        2.92598   0.00000   0.00017   0.00009   0.00026   2.92624
   R73        2.91661  -0.00001  -0.00002   0.00000  -0.00002   2.91659
   R74        2.07938  -0.00001   0.00002  -0.00003  -0.00001   2.07937
   R75        2.06876   0.00001  -0.00002   0.00000  -0.00002   2.06874
   R76        2.88162   0.00000  -0.00001   0.00003   0.00003   2.88164
   R77        2.39955   0.00002  -0.00002   0.00003   0.00002   2.39957
   R78        4.18716   0.00007   0.00072   0.00035   0.00107   4.18823
   R79        2.57450   0.00001   0.00004   0.00000   0.00003   2.57453
   R80        1.90944   0.00000  -0.00001  -0.00001  -0.00002   1.90942
   R81        1.93391   0.00002  -0.00006   0.00000  -0.00007   1.93385
   R82        2.07459  -0.00001   0.00000  -0.00002  -0.00002   2.07457
   R83        2.07297   0.00001  -0.00001   0.00001   0.00000   2.07296
   R84        2.07568   0.00000   0.00000  -0.00001  -0.00001   2.07567
    A1        1.93120   0.00000   0.00009   0.00001   0.00010   1.93130
    A2        1.93860   0.00000   0.00002   0.00002   0.00004   1.93863
    A3        1.93599   0.00001  -0.00014   0.00000  -0.00015   1.93584
    A4        1.89579   0.00000  -0.00002  -0.00003  -0.00006   1.89573
    A5        1.88208   0.00000   0.00005  -0.00001   0.00004   1.88212
    A6        1.87823   0.00000   0.00001   0.00001   0.00002   1.87826
    A7        1.97870  -0.00003   0.00027  -0.00001   0.00027   1.97896
    A8        1.91020   0.00001  -0.00006   0.00000  -0.00007   1.91014
    A9        1.90715   0.00001  -0.00001   0.00004   0.00002   1.90717
   A10        1.89364   0.00001  -0.00014   0.00000  -0.00014   1.89350
   A11        1.90074   0.00001  -0.00008  -0.00002  -0.00010   1.90064
   A12        1.87031  -0.00001   0.00000   0.00000   0.00000   1.87031
   A13        1.99527  -0.00002   0.00000  -0.00004  -0.00004   1.99523
   A14        1.94308   0.00001   0.00007   0.00002   0.00010   1.94317
   A15        1.92450   0.00001  -0.00026  -0.00003  -0.00029   1.92421
   A16        1.88757   0.00000   0.00014   0.00003   0.00017   1.88774
   A17        1.85733   0.00000   0.00001  -0.00001   0.00000   1.85734
   A18        1.84841   0.00000   0.00005   0.00003   0.00008   1.84848
   A19        2.16645   0.00000  -0.00016  -0.00002  -0.00017   2.16628
   A20        1.97337   0.00002   0.00000   0.00002   0.00002   1.97338
   A21        2.14304  -0.00002   0.00016  -0.00001   0.00015   2.14319
   A22        1.59218   0.00001  -0.00078   0.00070  -0.00008   1.59211
   A23        1.99562  -0.00001   0.00054  -0.00015   0.00039   1.99601
   A24        1.94451   0.00001  -0.00001   0.00005   0.00004   1.94454
   A25        1.92188  -0.00001  -0.00004  -0.00001  -0.00005   1.92183
   A26        1.93703   0.00001  -0.00004   0.00001  -0.00003   1.93700
   A27        1.89081   0.00000   0.00000   0.00001   0.00001   1.89082
   A28        1.88251  -0.00001   0.00010  -0.00004   0.00006   1.88257
   A29        1.88527   0.00000   0.00000  -0.00004  -0.00004   1.88523
   A30        1.95871   0.00002  -0.00014   0.00001  -0.00013   1.95859
   A31        1.90505   0.00000  -0.00007   0.00002  -0.00005   1.90500
   A32        1.91156   0.00000   0.00003  -0.00001   0.00003   1.91159
   A33        1.90891  -0.00001   0.00007  -0.00004   0.00004   1.90894
   A34        1.91862  -0.00001   0.00009   0.00004   0.00013   1.91875
   A35        1.85822   0.00000   0.00001  -0.00003  -0.00001   1.85821
   A36        2.29534  -0.00001  -0.00030  -0.00006  -0.00036   2.29498
   A37        2.15382   0.00000   0.00032   0.00010   0.00041   2.15423
   A38        1.83350   0.00001  -0.00002  -0.00004  -0.00006   1.83344
   A39        1.90616  -0.00001   0.00002   0.00003   0.00005   1.90621
   A40        2.25504   0.00000  -0.00001  -0.00002  -0.00003   2.25501
   A41        2.12024   0.00001   0.00001   0.00001   0.00002   2.12026
   A42        1.90033   0.00001  -0.00001   0.00006   0.00005   1.90038
   A43        2.18935   0.00001   0.00000   0.00002   0.00002   2.18937
   A44        2.19334  -0.00002   0.00000  -0.00007  -0.00007   2.19327
   A45        1.90743   0.00000  -0.00003  -0.00004  -0.00007   1.90736
   A46        2.18686  -0.00001   0.00010   0.00004   0.00014   2.18699
   A47        2.18842   0.00001  -0.00007  -0.00001  -0.00008   2.18834
   A48        1.87730  -0.00001   0.00004  -0.00001   0.00003   1.87733
   A49        2.11827   0.00000   0.00001   0.00006   0.00007   2.11834
   A50        2.27602   0.00000  -0.00022  -0.00019  -0.00041   2.27561
   A51        1.94095  -0.00001  -0.00001  -0.00004  -0.00005   1.94089
   A52        1.94132   0.00000  -0.00006  -0.00002  -0.00007   1.94125
   A53        1.92307   0.00000   0.00003   0.00000   0.00003   1.92311
   A54        1.89065   0.00001   0.00000   0.00002   0.00002   1.89068
   A55        1.88405   0.00000   0.00002   0.00000   0.00001   1.88406
   A56        1.88176   0.00000   0.00002   0.00004   0.00006   1.88183
   A57        1.97234   0.00001  -0.00007  -0.00001  -0.00009   1.97225
   A58        1.90427   0.00000  -0.00004   0.00002  -0.00002   1.90424
   A59        1.90513   0.00000   0.00001  -0.00002   0.00000   1.90513
   A60        1.91110   0.00000   0.00009   0.00000   0.00009   1.91118
   A61        1.91057   0.00000   0.00003   0.00001   0.00004   1.91060
   A62        1.85685   0.00000  -0.00001   0.00000  -0.00001   1.85685
   A63        2.31427   0.00001  -0.00013  -0.00004  -0.00016   2.31410
   A64        2.14040  -0.00001   0.00014   0.00003   0.00017   2.14058
   A65        1.82850   0.00000  -0.00001   0.00001  -0.00001   1.82850
   A66        1.91211   0.00000   0.00001  -0.00001   0.00000   1.91211
   A67        2.25381   0.00000   0.00007   0.00000   0.00008   2.25388
   A68        2.11717   0.00001  -0.00008   0.00001  -0.00007   2.11710
   A69        1.90092   0.00001  -0.00001   0.00001   0.00000   1.90092
   A70        2.18940   0.00000  -0.00006   0.00002  -0.00005   2.18936
   A71        2.19279  -0.00001   0.00007  -0.00002   0.00005   2.19284
   A72        1.90997  -0.00001   0.00000  -0.00001  -0.00001   1.90996
   A73        2.18892   0.00000  -0.00008   0.00000  -0.00008   2.18884
   A74        2.18422   0.00000   0.00008   0.00001   0.00009   2.18430
   A75        1.87327   0.00000   0.00001   0.00001   0.00002   1.87329
   A76        2.20050  -0.00001  -0.00018  -0.00014  -0.00032   2.20018
   A77        2.20856   0.00001   0.00016   0.00013   0.00029   2.20885
   A78        1.88106   0.00001  -0.00069  -0.00058  -0.00128   1.87978
   A79        1.93817  -0.00006   0.00068  -0.00029   0.00039   1.93856
   A80        2.03070   0.00003  -0.00045   0.00003  -0.00042   2.03028
   A81        1.59535   0.00001   0.00029   0.00180   0.00209   1.59744
   A82        2.12157   0.00004  -0.00009   0.00003  -0.00006   2.12151
   A83        2.12541  -0.00001   0.00009   0.00000   0.00008   2.12549
   A84        2.03614  -0.00003   0.00000  -0.00003  -0.00002   2.03612
   A85        2.22252  -0.00009  -0.00145  -0.00072  -0.00218   2.22035
   A86        2.13304  -0.00001   0.00002  -0.00007  -0.00005   2.13299
   A87        2.07599  -0.00001   0.00005   0.00000   0.00005   2.07604
   A88        2.07220   0.00001  -0.00009   0.00006  -0.00002   2.07218
   A89        1.99945  -0.00001   0.00020  -0.00003   0.00017   1.99962
   A90        1.89959  -0.00001  -0.00003  -0.00007  -0.00010   1.89949
   A91        1.90423   0.00002   0.00002   0.00014   0.00016   1.90439
   A92        1.81773   0.00001  -0.00002  -0.00020  -0.00023   1.81750
   A93        1.93650  -0.00001  -0.00015   0.00002  -0.00013   1.93637
   A94        1.90266   0.00001  -0.00003   0.00014   0.00011   1.90277
   A95        2.11549  -0.00001   0.00027  -0.00014   0.00013   2.11562
   A96        2.01972   0.00004  -0.00002   0.00009   0.00007   2.01979
   A97        2.14672  -0.00003  -0.00024   0.00004  -0.00020   2.14652
   A98        1.96812   0.00001   0.00062  -0.00007   0.00055   1.96867
   A99        2.05972  -0.00001   0.00002  -0.00008  -0.00006   2.05965
   A100       2.16435   0.00000  -0.00009   0.00011   0.00003   2.16438
   A101       2.04730   0.00001  -0.00005  -0.00003  -0.00008   2.04722
   A102       1.89462   0.00000   0.00008   0.00001   0.00010   1.89472
   A103       1.92139   0.00000  -0.00015  -0.00010  -0.00025   1.92114
   A104       1.92275   0.00000   0.00005  -0.00004   0.00001   1.92276
   A105       1.89479   0.00000  -0.00006   0.00002  -0.00005   1.89474
   A106       1.90804   0.00000   0.00030   0.00012   0.00042   1.90846
   A107       1.92176   0.00000  -0.00021  -0.00001  -0.00022   1.92154
   A108       1.90277  -0.00001  -0.00003  -0.00007  -0.00010   1.90266
   A109       1.90564   0.00001   0.00007   0.00008   0.00015   1.90578
   A110       1.97801   0.00000   0.00004   0.00002   0.00006   1.97807
   A111       1.87355   0.00000  -0.00003  -0.00003  -0.00006   1.87349
   A112       1.89510   0.00000   0.00000   0.00002   0.00002   1.89512
   A113       1.90595   0.00000  -0.00006  -0.00002  -0.00007   1.90587
   A114       1.84263   0.00000   0.00011  -0.00005   0.00006   1.84269
   A115       1.93277   0.00001  -0.00013  -0.00002  -0.00015   1.93262
   A116       1.91811   0.00000  -0.00003   0.00004   0.00001   1.91812
   A117       1.88019   0.00001   0.00009  -0.00002   0.00007   1.88026
   A118       1.90689   0.00001   0.00009  -0.00003   0.00006   1.90695
   A119       1.97778  -0.00002  -0.00011   0.00007  -0.00004   1.97774
   A120       1.91849   0.00002   0.00000  -0.00001  -0.00001   1.91847
   A121       1.92303  -0.00001  -0.00004  -0.00003  -0.00007   1.92296
   A122       2.02158   0.00000  -0.00041  -0.00005  -0.00046   2.02112
   A123       1.86361   0.00000   0.00009   0.00009   0.00018   1.86379
   A124       1.87155  -0.00001   0.00027  -0.00002   0.00026   1.87181
   A125       1.85820   0.00000   0.00013   0.00003   0.00016   1.85836
   A126       2.36293   0.00007  -0.00105  -0.00050  -0.00155   2.36138
   A127       2.10515  -0.00004   0.00042  -0.00003   0.00039   2.10554
   A128       2.06872  -0.00002  -0.00035  -0.00007  -0.00042   2.06830
   A129       2.10906   0.00006  -0.00007   0.00011   0.00004   2.10910
   A130       2.11255  -0.00002   0.00004  -0.00012  -0.00007   2.11247
   A131       2.06721   0.00001   0.00003   0.00018   0.00021   2.06742
   A132       2.09881   0.00002  -0.00010  -0.00002  -0.00012   2.09868
   A133       1.93121   0.00001   0.00000   0.00006   0.00005   1.93126
   A134       1.93560   0.00000  -0.00003  -0.00002  -0.00005   1.93555
   A135       1.94576   0.00000   0.00000   0.00003   0.00004   1.94579
   A136       1.88261  -0.00001   0.00004  -0.00006  -0.00003   1.88258
   A137       1.88216   0.00000   0.00000   0.00000   0.00000   1.88216
   A138       1.88418   0.00000   0.00000  -0.00001  -0.00002   1.88417
   A139       1.72693  -0.00002  -0.00005  -0.00028  -0.00034   1.72660
   A140       1.58420   0.00001  -0.00047  -0.00010  -0.00057   1.58363
   A141       1.52794  -0.00001  -0.00148  -0.00055  -0.00202   1.52592
   A142       1.67607  -0.00001  -0.00059  -0.00039  -0.00098   1.67509
   A143       2.96627   0.00000   0.00029   0.00027   0.00056   2.96682
   A144       1.46025   0.00000   0.00005  -0.00009  -0.00003   1.46022
   A145       1.55061   0.00001  -0.00009   0.00018   0.00009   1.55070
   A146       1.52818   0.00001   0.00066   0.00036   0.00102   1.52920
   A147       1.64529   0.00000  -0.00067  -0.00024  -0.00091   1.64438
   A148       1.41681  -0.00001   0.00048   0.00014   0.00062   1.41742
   A149       1.64054   0.00000   0.00034   0.00014   0.00047   1.64101
   A150       1.48465   0.00003   0.00099   0.00028   0.00127   1.48592
   A151       1.61556  -0.00001   0.00098   0.00062   0.00161   1.61716
   A152       3.17740  -0.00001  -0.00007  -0.00065  -0.00073   3.17667
   A153       3.27754  -0.00001  -0.00014  -0.00010  -0.00025   3.27730
   A154       3.20401  -0.00002  -0.00206  -0.00094  -0.00300   3.20101
   A155       3.21122   0.00002   0.00051   0.00030   0.00081   3.21204
   A156       3.28718  -0.00002   0.00048   0.00028   0.00076   3.28794
   A157       3.28715   0.00000  -0.00039  -0.00012  -0.00051   3.28664
    D1        1.07248   0.00000   0.00033  -0.00006   0.00026   1.07274
    D2       -3.09411   0.00000   0.00029  -0.00008   0.00021  -3.09389
    D3       -1.05102   0.00000   0.00026  -0.00006   0.00019  -1.05083
    D4       -1.03455   0.00000   0.00029  -0.00004   0.00024  -1.03431
    D5        1.08205   0.00000   0.00025  -0.00006   0.00019   1.08224
    D6        3.12513   0.00000   0.00022  -0.00004   0.00017   3.12531
    D7       -3.12265   0.00000   0.00035  -0.00007   0.00029  -3.12236
    D8       -1.00605   0.00000   0.00032  -0.00008   0.00024  -1.00581
    D9        1.03704   0.00000   0.00028  -0.00007   0.00022   1.03726
   D10       -1.23675   0.00000  -0.00007  -0.00019  -0.00026  -1.23701
   D11        0.90860   0.00000   0.00017  -0.00016   0.00001   0.90861
   D12        2.95493   0.00001   0.00011  -0.00013  -0.00002   2.95491
   D13        2.92056   0.00000  -0.00008  -0.00017  -0.00025   2.92031
   D14       -1.21728   0.00000   0.00016  -0.00014   0.00002  -1.21726
   D15        0.82905   0.00001   0.00010  -0.00011  -0.00001   0.82904
   D16        0.89033   0.00000   0.00004  -0.00016  -0.00012   0.89021
   D17        3.03568   0.00000   0.00028  -0.00013   0.00015   3.03583
   D18       -1.20118   0.00000   0.00021  -0.00010   0.00011  -1.20106
   D19       -0.26193   0.00000   0.00025  -0.00138  -0.00113  -0.26306
   D20        2.90662  -0.00001   0.00020  -0.00128  -0.00108   2.90554
   D21       -2.43707   0.00000   0.00005  -0.00141  -0.00135  -2.43842
   D22        0.73148  -0.00001   0.00000  -0.00131  -0.00131   0.73017
   D23        1.86679   0.00000  -0.00007  -0.00145  -0.00152   1.86527
   D24       -1.24784  -0.00001  -0.00013  -0.00135  -0.00148  -1.24931
   D25       -2.83133  -0.00001   0.00079  -0.00043   0.00036  -2.83098
   D26        0.28075   0.00000   0.00085  -0.00054   0.00030   0.28106
   D27        3.01822   0.00001  -0.00054   0.00034  -0.00020   3.01801
   D28       -0.09683   0.00001  -0.00059   0.00044  -0.00015  -0.09698
   D29       -0.66360   0.00002  -0.00137   0.00173   0.00035  -0.66325
   D30       -0.55220   0.00002  -0.00048   0.00222   0.00174  -0.55045
   D31        1.65567  -0.00002  -0.00050   0.00120   0.00070   1.65637
   D32       -0.98909   0.00000  -0.00019  -0.00025  -0.00044  -0.98953
   D33        1.13000   0.00000  -0.00024  -0.00027  -0.00051   1.12949
   D34       -3.12507   0.00000  -0.00024  -0.00030  -0.00054  -3.12561
   D35       -3.08750   0.00000  -0.00016  -0.00029  -0.00045  -3.08795
   D36       -0.96841   0.00000  -0.00020  -0.00032  -0.00052  -0.96893
   D37        1.05970   0.00000  -0.00020  -0.00035  -0.00055   1.05915
   D38        1.10903   0.00000  -0.00010  -0.00025  -0.00036   1.10867
   D39       -3.05507   0.00000  -0.00014  -0.00028  -0.00043  -3.05549
   D40       -1.02695   0.00000  -0.00015  -0.00031  -0.00045  -1.02741
   D41        0.10054  -0.00001  -0.00094  -0.00159  -0.00253   0.09801
   D42       -3.08146  -0.00001  -0.00094  -0.00189  -0.00283  -3.08428
   D43       -2.01633  -0.00001  -0.00082  -0.00160  -0.00242  -2.01875
   D44        1.08485  -0.00001  -0.00082  -0.00189  -0.00271   1.08214
   D45        2.23251   0.00000  -0.00093  -0.00157  -0.00250   2.23002
   D46       -0.94949   0.00000  -0.00092  -0.00186  -0.00279  -0.95227
   D47        3.10532  -0.00002  -0.00012  -0.00020  -0.00032   3.10500
   D48        0.02736  -0.00001  -0.00038  -0.00053  -0.00091   0.02645
   D49       -0.00135  -0.00002  -0.00013   0.00005  -0.00007  -0.00142
   D50       -3.07931  -0.00001  -0.00039  -0.00028  -0.00067  -3.07997
   D51       -3.10361   0.00002   0.00013   0.00012   0.00024  -3.10337
   D52        0.01921   0.00000   0.00002   0.00014   0.00016   0.01937
   D53        0.00665   0.00001   0.00012  -0.00012   0.00001   0.00666
   D54        3.12948   0.00000   0.00001  -0.00009  -0.00008   3.12940
   D55       -0.00453   0.00002   0.00009   0.00003   0.00012  -0.00442
   D56       -2.99909   0.00001   0.00116   0.00095   0.00211  -2.99698
   D57        3.07925   0.00001   0.00032   0.00033   0.00065   3.07990
   D58        0.08469   0.00000   0.00139   0.00125   0.00265   0.08733
   D59       -0.00979  -0.00001  -0.00007   0.00014   0.00007  -0.00972
   D60        3.10011  -0.00002  -0.00034  -0.00019  -0.00053   3.09958
   D61       -3.13256   0.00001   0.00004   0.00011   0.00015  -3.13241
   D62       -0.02266   0.00000  -0.00023  -0.00021  -0.00045  -0.02311
   D63        0.00875  -0.00001  -0.00001  -0.00010  -0.00011   0.00864
   D64        2.98532   0.00000  -0.00118  -0.00111  -0.00229   2.98303
   D65       -3.10111   0.00000   0.00026   0.00022   0.00048  -3.10063
   D66       -0.12455   0.00001  -0.00091  -0.00078  -0.00169  -0.12624
   D67       -2.16753  -0.00001  -0.00049  -0.00002  -0.00051  -2.16803
   D68        1.01888  -0.00001   0.00036   0.00038   0.00074   1.01963
   D69        2.66367  -0.00001  -0.00030   0.00014  -0.00016   2.66351
   D70       -0.62347  -0.00001   0.00009   0.00026   0.00035  -0.62312
   D71        1.15854  -0.00001   0.00082   0.00112   0.00194   1.16048
   D72       -1.93823  -0.00001   0.00167   0.00152   0.00319  -1.93505
   D73       -0.29344  -0.00001   0.00101   0.00128   0.00228  -0.29116
   D74        2.70260  -0.00001   0.00140   0.00140   0.00279   2.70539
   D75       -1.05418   0.00000   0.00032   0.00029   0.00060  -1.05357
   D76        3.09862   0.00000   0.00028   0.00029   0.00057   3.09919
   D77        1.07616   0.00000   0.00031   0.00028   0.00059   1.07675
   D78        1.05479   0.00000   0.00028   0.00027   0.00055   1.05534
   D79       -1.07560   0.00000   0.00024   0.00027   0.00051  -1.07509
   D80       -3.09806   0.00000   0.00027   0.00026   0.00054  -3.09752
   D81        3.14059   0.00000   0.00028   0.00032   0.00060   3.14119
   D82        1.01020   0.00000   0.00025   0.00032   0.00057   1.01077
   D83       -1.01226   0.00000   0.00028   0.00031   0.00059  -1.01167
   D84       -0.08062   0.00000   0.00098   0.00109   0.00207  -0.07855
   D85        3.06694   0.00000   0.00082   0.00100   0.00182   3.06876
   D86        2.04594   0.00000   0.00094   0.00110   0.00204   2.04798
   D87       -1.08969   0.00000   0.00078   0.00101   0.00179  -1.08790
   D88       -2.20790   0.00000   0.00099   0.00111   0.00211  -2.20580
   D89        0.93965   0.00000   0.00083   0.00102   0.00185   0.94151
   D90       -3.13782   0.00001  -0.00033  -0.00011  -0.00043  -3.13826
   D91       -0.01145   0.00000   0.00007   0.00002   0.00009  -0.01136
   D92       -0.00142   0.00001  -0.00019  -0.00003  -0.00022  -0.00164
   D93        3.12494   0.00000   0.00021   0.00010   0.00031   3.12525
   D94        3.13633  -0.00001   0.00019   0.00006   0.00025   3.13658
   D95        0.00775  -0.00001   0.00021  -0.00010   0.00011   0.00786
   D96       -0.00072   0.00000   0.00006  -0.00001   0.00006  -0.00067
   D97       -3.12930  -0.00001   0.00009  -0.00016  -0.00008  -3.12938
   D98        0.00310  -0.00001   0.00024   0.00006   0.00030   0.00340
   D99        3.10243  -0.00001  -0.00027   0.00011  -0.00016   3.10228
   D100      -3.12467   0.00000  -0.00012  -0.00006  -0.00018  -3.12485
   D101      -0.02534   0.00000  -0.00063   0.00000  -0.00063  -0.02597
   D102       0.00271   0.00000   0.00009   0.00004   0.00013   0.00284
   D103      -3.12609   0.00001   0.00015   0.00013   0.00028  -3.12581
   D104       3.13126   0.00000   0.00006   0.00020   0.00026   3.13152
   D105       0.00246   0.00001   0.00013   0.00028   0.00041   0.00287
   D106      -0.00353   0.00000  -0.00020  -0.00006  -0.00026  -0.00379
   D107      -3.10261   0.00000   0.00033  -0.00011   0.00022  -3.10239
   D108       3.12531   0.00000  -0.00027  -0.00014  -0.00041   3.12489
   D109       0.02623   0.00000   0.00026  -0.00019   0.00007   0.02629
   D110       0.33327   0.00000   0.00166   0.00024   0.00191   0.33517
   D111      -3.06805  -0.00001  -0.00383  -0.00255  -0.00637  -3.07443
   D112       1.84291  -0.00001   0.00017  -0.00029  -0.00012   1.84279
   D113      -2.95392   0.00002   0.00118  -0.00003   0.00115  -2.95277
   D114      -1.33745   0.00001   0.00215   0.00058   0.00273  -1.33472
   D115      -2.85855   0.00000   0.00105   0.00031   0.00135  -2.85719
   D116       0.02332  -0.00001  -0.00444  -0.00248  -0.00693   0.01639
   D117      -1.34890  -0.00001  -0.00045  -0.00023  -0.00068  -1.34957
   D118       0.13746   0.00002   0.00056   0.00003   0.00059   0.13805
   D119       1.75392   0.00001   0.00153   0.00064   0.00217   1.75610
   D120       0.39972  -0.00001   0.00031  -0.00108  -0.00077   0.39896
   D121      -1.84342  -0.00002   0.00092  -0.00047   0.00045  -1.84297
   D122       0.26087  -0.00001  -0.00061  -0.00177  -0.00238   0.25849
   D123      -2.62421   0.00001   0.00481   0.00100   0.00581  -2.61840
   D124      -1.26795   0.00001   0.00091  -0.00121  -0.00030  -1.26825
   D125      -2.73969  -0.00003  -0.00025  -0.00154  -0.00179  -2.74148
   D126       1.93814  -0.00002  -0.00123  -0.00216  -0.00339   1.93475
   D127      -1.89912   0.00000   0.00011  -0.00074  -0.00063  -1.89975
   D128       1.49899   0.00002   0.00553   0.00203   0.00756   1.50655
   D129       2.85524   0.00001   0.00164  -0.00018   0.00145   2.85670
   D130       1.38350  -0.00002   0.00047  -0.00052  -0.00004   1.38346
   D131      -0.22185  -0.00001  -0.00050  -0.00114  -0.00164  -0.22349
   D132       0.88995   0.00000  -0.00038  -0.00048  -0.00086   0.88909
   D133      -2.26383  -0.00001  -0.00031  -0.00005  -0.00037  -2.26420
   D134       0.10137  -0.00001   0.00038   0.00022   0.00060   0.10197
   D135      -3.10829  -0.00002   0.00012   0.00020   0.00032  -3.10798
   D136      -3.02863   0.00000   0.00032  -0.00018   0.00013  -3.02849
   D137       0.04489  -0.00001   0.00006  -0.00021  -0.00015   0.04475
   D138      -1.12731   0.00000   0.00159   0.00081   0.00240  -1.12492
   D139       0.91457   0.00000   0.00157   0.00078   0.00235   0.91692
   D140       3.04319   0.00001   0.00158   0.00082   0.00240   3.04560
   D141       2.00266   0.00000   0.00165   0.00121   0.00286   2.00552
   D142      -2.23864   0.00000   0.00163   0.00118   0.00281  -2.23583
   D143      -0.11002   0.00000   0.00164   0.00123   0.00287  -0.10716
   D144       3.06673   0.00000  -0.00055   0.00021  -0.00035   3.06639
   D145       1.33386   0.00001  -0.00067   0.00043  -0.00025   1.33361
   D146      -1.63540   0.00001  -0.00111   0.00008  -0.00103  -1.63643
   D147      -0.22613   0.00000  -0.00047   0.00027  -0.00021  -0.22634
   D148      -1.59532  -0.00003  -0.00067  -0.00088  -0.00156  -1.59688
   D149       0.43093  -0.00003  -0.00060  -0.00120  -0.00181   0.42912
   D150       2.50522  -0.00002  -0.00064  -0.00100  -0.00164   2.50357
   D151       1.61420  -0.00002  -0.00042  -0.00085  -0.00128   1.61292
   D152      -2.64273  -0.00002  -0.00035  -0.00118  -0.00153  -2.64426
   D153      -0.56845  -0.00001  -0.00039  -0.00097  -0.00137  -0.56981
   D154       0.71324  -0.00001   0.00065   0.00053   0.00117   0.71441
   D155      -2.48067  -0.00002   0.00071   0.00045   0.00117  -2.47950
   D156      -1.35973   0.00000   0.00059   0.00077   0.00136  -1.35837
   D157       1.72955   0.00000   0.00066   0.00069   0.00135   1.73090
   D158       2.87881   0.00000   0.00071   0.00071   0.00142   2.88023
   D159      -0.31510  -0.00001   0.00078   0.00063   0.00141  -0.31369
   D160       0.96770   0.00002  -0.00042  -0.00009  -0.00051   0.96718
   D161      -2.11770   0.00002  -0.00050  -0.00001  -0.00051  -2.11821
   D162       0.02217   0.00001  -0.00055   0.00003  -0.00052   0.02165
   D163      -2.95008   0.00001   0.00029   0.00006   0.00035  -2.94972
   D164       3.11041   0.00001  -0.00047  -0.00005  -0.00051   3.10990
   D165       0.13816   0.00001   0.00038  -0.00002   0.00036   0.13852
   D166      -2.58370   0.00000   0.00091   0.00006   0.00096  -2.58274
   D167       0.53779  -0.00001   0.00006  -0.00035  -0.00029   0.53750
   D168      -1.12213  -0.00001   0.00096  -0.00005   0.00091  -1.12122
   D169       2.17227  -0.00001   0.00027  -0.00030  -0.00003   2.17224
   D170      -3.04556  -0.00001   0.00275   0.00159   0.00434  -3.04121
   D171      -0.97376  -0.00001   0.00264   0.00157   0.00420  -0.96956
   D172       1.14890  -0.00001   0.00231   0.00146   0.00377   1.15267
   D173       0.26427  -0.00001   0.00359   0.00162   0.00521   0.26948
   D174       2.33606  -0.00001   0.00347   0.00160   0.00507   2.34113
   D175      -1.82446   0.00000   0.00314   0.00149   0.00464  -1.81982
   D176       1.06919  -0.00001  -0.00073  -0.00080  -0.00153   1.06766
   D177       3.11833   0.00000  -0.00065  -0.00071  -0.00136   3.11697
   D178      -1.05488   0.00000  -0.00080  -0.00074  -0.00154  -1.05642
   D179      -0.93776  -0.00001  -0.00085  -0.00072  -0.00157  -0.93933
   D180       1.11138   0.00000  -0.00076  -0.00063  -0.00139   1.10999
   D181      -3.06183   0.00000  -0.00091  -0.00066  -0.00157  -3.06340
   D182      -3.04936  -0.00001  -0.00096  -0.00071  -0.00167  -3.05103
   D183      -1.00022   0.00000  -0.00088  -0.00062  -0.00150  -1.00172
   D184       1.10976   0.00000  -0.00103  -0.00065  -0.00167   1.10808
   D185      -3.07636   0.00000  -0.00063   0.00069   0.00006  -3.07630
   D186      -0.98788   0.00000  -0.00061   0.00064   0.00003  -0.98785
   D187       1.11224   0.00000  -0.00063   0.00063   0.00000   1.11223
   D188      -1.06226   0.00001  -0.00046   0.00064   0.00017  -1.06209
   D189       1.02622   0.00000  -0.00044   0.00058   0.00014   1.02637
   D190       3.12634   0.00000  -0.00046   0.00057   0.00011   3.12645
   D191       1.03421   0.00001  -0.00035   0.00064   0.00028   1.03450
   D192       3.12270   0.00000  -0.00033   0.00058   0.00025   3.12295
   D193      -1.06037   0.00000  -0.00035   0.00057   0.00022  -1.06016
   D194      -2.41102   0.00001   0.00258  -0.00060   0.00197  -2.40905
   D195       0.75468  -0.00001   0.00238  -0.00107   0.00131   0.75599
   D196       1.72324   0.00000   0.00265  -0.00054   0.00210   1.72534
   D197      -1.39424  -0.00002   0.00245  -0.00102   0.00144  -1.39280
   D198      -0.26652   0.00000   0.00235  -0.00065   0.00170  -0.26482
   D199       2.89918  -0.00002   0.00216  -0.00113   0.00103   2.90021
   D200       3.10018   0.00000   0.00030   0.00028   0.00059   3.10077
   D201      -0.06608   0.00002   0.00050   0.00077   0.00126  -0.06482
   D202      -3.04367   0.00001   0.00021  -0.00065  -0.00044  -3.04411
   D203      -1.32027  -0.00001   0.00024  -0.00089  -0.00065  -1.32093
   D204       1.64782  -0.00001   0.00069  -0.00053   0.00016   1.64798
   D205       0.22838   0.00000   0.00013  -0.00072  -0.00058   0.22780
   D206      -0.01460   0.00000   0.00012   0.00003   0.00015  -0.01445
   D207       3.02405   0.00001  -0.00016   0.00047   0.00032   3.02437
   D208      -3.13203  -0.00002  -0.00008  -0.00044  -0.00052  -3.13255
   D209      -0.09337  -0.00001  -0.00036   0.00000  -0.00035  -0.09373
         Item               Value     Threshold  Converged?
 Maximum Force            0.000122     0.000450     YES
 RMS     Force            0.000016     0.000300     YES
 Maximum Displacement     0.024698     0.001800     NO 
 RMS     Displacement     0.005251     0.001200     NO 
 Predicted change in Energy=-1.188219D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.949320    0.875723    1.102322
      2          6           0       -6.216966   -0.171360    0.000970
      3          6           0       -5.151337   -1.282912   -0.058172
      4          6           0       -3.795539   -0.825710   -0.586063
      5          8           0       -3.605282    0.255475   -1.196524
      6          8           0       -2.805782   -1.725792   -0.359470
      7          6           0       -3.143286    3.793630   -2.549404
      8          6           0       -1.814658    3.883583   -3.332017
      9          6           0       -0.765918    2.955218   -2.781473
     10          6           0       -0.823843    1.990691   -1.788922
     11          7           0        0.551899    2.894691   -3.273575
     12          6           0        1.236801    1.916876   -2.592124
     13          7           0        0.425969    1.360584   -1.683503
     14          6           0        3.929625    4.312785    1.705037
     15          6           0        4.343233    2.958829    2.318723
     16          6           0        3.578104    1.795060    1.746274
     17          6           0        2.529850    1.714852    0.842591
     18          7           0        3.851198    0.461499    2.097489
     19          6           0        2.987418   -0.363577    1.418870
     20          7           0        2.179259    0.374132    0.649799
     21          1           0       -4.995646    1.388343    0.925389
     22          1           0       -5.915920    0.404937    2.096047
     23          1           0       -6.740901    1.635496    1.121216
     24          1           0       -7.198055   -0.637599    0.169982
     25          1           0       -6.260854    0.331092   -0.973451
     26          1           0       -4.997677   -1.742139    0.927839
     27          1           0       -5.485219   -2.095910   -0.720981
     28          1           0       -3.530904    2.768527   -2.535485
     29          1           0       -3.897324    4.441117   -3.011279
     30          1           0       -3.009418    4.116898   -1.509733
     31          1           0       -2.000859    3.638444   -4.389055
     32          1           0       -1.445613    4.920539   -3.312489
     33          1           0       -1.665812    1.674451   -1.194263
     34          1           0        0.926579    3.466664   -4.019806
     35          1           0        2.255993    1.622816   -2.782098
     36          1           0        4.105539    4.327989    0.622463
     37          1           0        2.868234    4.522624    1.884960
     38          1           0        4.512563    5.124780    2.153210
     39          1           0        4.193693    2.996546    3.408420
     40          1           0        5.420974    2.803794    2.158345
     41          1           0        2.006039    2.507781    0.337912
     42          1           0        4.561219    0.160868    2.753298
     43          1           0        2.955292   -1.437058    1.501394
     44          8           0       -0.653302   -1.247294   -1.491623
     45          1           0       -0.857802   -0.791786   -2.333254
     46          1           0       -1.858930   -1.478834   -0.831076
     47          6           0        3.322369   -1.942301   -1.911413
     48          8           0        2.541922   -0.955258   -2.034172
     49          7           0        2.846330   -3.212499   -1.694498
     50          6           0        1.418395   -3.523731   -1.716640
     51          6           0        0.724321   -3.431512   -0.351965
     52          8           0        0.992917   -2.483720    0.466719
     53          7           0       -0.217742   -4.367410   -0.109285
     54          1           0        0.902275   -2.775336   -2.330855
     55          1           0        1.273791   -4.514032   -2.163668
     56          1           0        3.507753   -3.969735   -1.572646
     57          1           0       -0.387943   -5.067922   -0.822492
     58          6           0       -1.155863   -4.318677    1.029146
     59          1           0       -1.735267   -5.245885    1.042598
     60          1           0       -0.601289   -4.240555    1.970031
     61          1           0       -1.836643   -3.466700    0.921483
     62          6           0        4.829348   -1.787319   -2.010864
     63          1           0        5.088828   -1.462598   -3.025232
     64          1           0        5.156553   -1.000974   -1.322691
     65          1           0        5.375843   -2.710021   -1.789334
     66          6           0       -1.684857    0.703499    4.619469
     67          1           0       -1.626256   -0.306409    5.055203
     68          1           0       -2.519983    1.198207    5.132921
     69          6           0       -2.034195    0.630916    3.112635
     70          1           0       -3.015558    0.151784    2.977955
     71          1           0       -2.114744    1.639507    2.694683
     72          8           0       -0.708620    0.330281    1.096760
     73          6           0       -1.039266   -0.122249    2.236178
     74          7           0       -0.535878   -1.303506    2.691499
     75          1           0       -0.802976   -1.670136    3.594380
     76          1           0        0.048968   -1.859278    2.061964
     77          6           0       -0.380418    1.476468    4.907589
     78          1           0       -0.451100    2.507231    4.536469
     79          1           0       -0.181182    1.519809    5.985438
     80          1           0        0.483561    1.002605    4.422336
     81         29           0        0.690487   -0.299124   -0.502742
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0985765      0.0754823      0.0711010
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5105.8833488588 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33603 LenP2D=  121777.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001462   -0.000060    0.000015 Ang=   0.17 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48892591     A.U. after   12 cycles
            NFock= 12  Conv=0.43D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33603 LenP2D=  121777.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000023334    0.000014286   -0.000011707
      3        6          -0.000007599   -0.000013418    0.000015157
      4        6           0.000118965    0.000006854    0.000037505
      5        8          -0.000092149   -0.000004578   -0.000065698
      6        8           0.000032807    0.000087004    0.000033428
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000027293    0.000017278    0.000003805
      9        6          -0.000012300    0.000039977   -0.000010782
     10        6           0.000027109   -0.000039650    0.000036886
     11        7           0.000023196   -0.000026168    0.000028316
     12        6          -0.000017973   -0.000029541    0.000011250
     13        7          -0.000028497    0.000021055   -0.000016162
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000001498    0.000009139    0.000012354
     16        6           0.000019581   -0.000000269   -0.000017778
     17        6          -0.000030611   -0.000012221   -0.000029102
     18        7           0.000014191   -0.000038834    0.000027749
     19        6          -0.000059868    0.000011691   -0.000010699
     20        7           0.000035140    0.000014493   -0.000034194
     21        1          -0.000016522   -0.000006722   -0.000002271
     22        1          -0.000001840   -0.000007086   -0.000004878
     23        1          -0.000009111   -0.000005537    0.000009182
     24        1          -0.000005484   -0.000010727   -0.000002827
     25        1           0.000003877   -0.000001740    0.000000085
     26        1          -0.000008806    0.000001455   -0.000006243
     27        1          -0.000016132    0.000006891   -0.000006124
     28        1          -0.000003688    0.000010485    0.000023700
     29        1          -0.000005792   -0.000004567    0.000000530
     30        1           0.000009168    0.000010622    0.000005940
     31        1          -0.000013529   -0.000002071   -0.000007543
     32        1          -0.000004182   -0.000005970    0.000008775
     33        1           0.000020904    0.000004127   -0.000003121
     34        1          -0.000011345    0.000006994   -0.000000960
     35        1          -0.000000273   -0.000002950   -0.000022314
     36        1          -0.000004311   -0.000001697   -0.000004245
     37        1           0.000003556   -0.000003090   -0.000000271
     38        1           0.000002729    0.000005417   -0.000005631
     39        1           0.000003802    0.000006663   -0.000003786
     40        1          -0.000003696    0.000004180   -0.000001290
     41        1          -0.000004310   -0.000000723    0.000009159
     42        1          -0.000002822    0.000008827   -0.000017376
     43        1           0.000009193   -0.000007681    0.000004052
     44        8           0.000116023    0.000124963   -0.000029337
     45        1          -0.000004409   -0.000082036    0.000065864
     46        1          -0.000118401   -0.000069473   -0.000059325
     47        6           0.000063141   -0.000067910    0.000062263
     48        8          -0.000183116   -0.000023475   -0.000140631
     49        7           0.000020669    0.000085191    0.000014828
     50        6          -0.000033183   -0.000009267   -0.000047939
     51        6           0.000141022    0.000153818   -0.000035440
     52        8          -0.000030678   -0.000073550    0.000004824
     53        7          -0.000060996   -0.000111305    0.000008519
     54        1           0.000006156   -0.000015835    0.000015664
     55        1          -0.000001172   -0.000008366   -0.000003251
     56        1          -0.000010746   -0.000007814    0.000006269
     57        1          -0.000032826    0.000020641    0.000005811
     58        6           0.000015586   -0.000006463    0.000025757
     59        1           0.000011972   -0.000022049   -0.000009586
     60        1          -0.000001262    0.000016742    0.000005612
     61        1          -0.000006477    0.000016093   -0.000000690
     62        6          -0.000011456    0.000012642   -0.000003036
     63        1           0.000001463   -0.000005419   -0.000002868
     64        1           0.000004185   -0.000000300   -0.000001748
     65        1           0.000003492   -0.000000273   -0.000001701
     66        6           0.000002823   -0.000012296   -0.000043343
     67        1           0.000004721    0.000005546    0.000013474
     68        1           0.000009067   -0.000002717   -0.000004730
     69        6          -0.000009186    0.000002136    0.000046992
     70        1          -0.000020003   -0.000006569   -0.000017174
     71        1          -0.000012878   -0.000016575    0.000000803
     72        8           0.000033134    0.000002942    0.000089785
     73        6           0.000041724    0.000010101   -0.000012387
     74        7          -0.000004800    0.000055012    0.000008477
     75        1           0.000006095   -0.000015117    0.000019916
     76        1          -0.000016857   -0.000015819   -0.000016065
     77        6           0.000001502   -0.000009618   -0.000017600
     78        1           0.000001261    0.000007889    0.000010963
     79        1          -0.000003515   -0.000000001    0.000009705
     80        1           0.000002909   -0.000004098   -0.000000644
     81       29           0.000081654    0.000023766    0.000080104
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000183116 RMS     0.000036112

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000160391 RMS     0.000022059
 Search for a local minimum.
 Step number  39 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
                                                     32   33   34   35   36
                                                     37   38   39
 DE=  1.82D-06 DEPred=-1.19D-06 R=-1.53D+00
 Trust test=-1.53D+00 RLast= 2.70D-02 DXMaxT set to 2.30D-01
 ITU= -1 -1  0  1  1  1  1  1  1  1  1 -1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00066   0.00104   0.00213   0.00230   0.00231
     Eigenvalues ---    0.00234   0.00247   0.00272   0.00305   0.00351
     Eigenvalues ---    0.00418   0.00477   0.00553   0.00640   0.00726
     Eigenvalues ---    0.00795   0.00822   0.00922   0.01136   0.01170
     Eigenvalues ---    0.01261   0.01378   0.01426   0.01431   0.01569
     Eigenvalues ---    0.01638   0.01771   0.01811   0.01832   0.01903
     Eigenvalues ---    0.01950   0.01984   0.02024   0.02046   0.02203
     Eigenvalues ---    0.02247   0.02264   0.02332   0.02384   0.02475
     Eigenvalues ---    0.02535   0.02765   0.02876   0.03139   0.03310
     Eigenvalues ---    0.03382   0.03575   0.03714   0.03870   0.03907
     Eigenvalues ---    0.04069   0.04086   0.04263   0.04309   0.04463
     Eigenvalues ---    0.04714   0.04748   0.04824   0.04900   0.05197
     Eigenvalues ---    0.05240   0.05296   0.05386   0.05388   0.05393
     Eigenvalues ---    0.05435   0.05451   0.05477   0.05481   0.05503
     Eigenvalues ---    0.05528   0.05541   0.06018   0.06782   0.06851
     Eigenvalues ---    0.06916   0.07284   0.07491   0.07546   0.07668
     Eigenvalues ---    0.08353   0.08447   0.08522   0.08986   0.09326
     Eigenvalues ---    0.09444   0.09576   0.09883   0.09896   0.10105
     Eigenvalues ---    0.10149   0.10429   0.10698   0.11393   0.11833
     Eigenvalues ---    0.12253   0.12317   0.12737   0.12853   0.12934
     Eigenvalues ---    0.13229   0.13489   0.13649   0.14779   0.15053
     Eigenvalues ---    0.15842   0.15901   0.15931   0.15966   0.15970
     Eigenvalues ---    0.15983   0.15994   0.15997   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16003   0.16004
     Eigenvalues ---    0.16005   0.16007   0.16009   0.16014   0.16018
     Eigenvalues ---    0.16022   0.16037   0.16066   0.16071   0.16100
     Eigenvalues ---    0.16120   0.16271   0.16546   0.16820   0.18913
     Eigenvalues ---    0.20393   0.21687   0.21761   0.21960   0.22009
     Eigenvalues ---    0.22109   0.22331   0.22666   0.22788   0.22912
     Eigenvalues ---    0.23178   0.23233   0.23607   0.24018   0.24418
     Eigenvalues ---    0.24721   0.24826   0.25044   0.25163   0.25746
     Eigenvalues ---    0.26395   0.27214   0.28040   0.28161   0.28219
     Eigenvalues ---    0.28246   0.28259   0.28524   0.29144   0.29939
     Eigenvalues ---    0.30742   0.30758   0.31471   0.31739   0.31937
     Eigenvalues ---    0.33530   0.33600   0.33615   0.33626   0.33634
     Eigenvalues ---    0.33638   0.33648   0.33716   0.33762   0.33866
     Eigenvalues ---    0.33905   0.33929   0.33948   0.33954   0.33976
     Eigenvalues ---    0.34007   0.34012   0.34026   0.34047   0.34054
     Eigenvalues ---    0.34101   0.34108   0.34117   0.34171   0.34179
     Eigenvalues ---    0.34186   0.34225   0.34275   0.34280   0.34351
     Eigenvalues ---    0.34384   0.34461   0.35151   0.35727   0.36280
     Eigenvalues ---    0.36331   0.36390   0.36710   0.39591   0.39825
     Eigenvalues ---    0.42505   0.42630   0.43732   0.45298   0.45432
     Eigenvalues ---    0.45607   0.45616   0.45658   0.45804   0.45925
     Eigenvalues ---    0.49251   0.49384   0.49810   0.50004   0.52726
     Eigenvalues ---    0.53022   0.55177   0.55208   0.55515   0.62193
     Eigenvalues ---    0.72937   0.74497   0.75883   0.811711000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    39   38   37   36   35
 RFO step:  Lambda=-4.33433702D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.36851   -0.10022   -0.56643    0.16622    0.13192
 Iteration  1 RMS(Cart)=  0.00285668 RMS(Int)=  0.00000195
 Iteration  2 RMS(Cart)=  0.00001000 RMS(Int)=  0.00000069
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000069
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00000   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296  -0.00002   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00000   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00002   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00002   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00004   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00000   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00001   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564  -0.00001   0.00000   0.00000   0.00000   4.71564
    R1        2.91594   0.00001  -0.00003   0.00000  -0.00003   2.91590
    R2        2.07317   0.00002  -0.00001   0.00002   0.00001   2.07319
    R3        2.07891  -0.00001   0.00000   0.00000   0.00000   2.07890
    R4        2.07372   0.00000   0.00000   0.00000   0.00000   2.07372
    R5        2.91203  -0.00001   0.00005  -0.00002   0.00003   2.91206
    R6        2.07739  -0.00001   0.00001  -0.00001   0.00000   2.07739
    R7        2.07344   0.00000   0.00000   0.00000   0.00000   2.07344
    R8        2.88200  -0.00004   0.00002  -0.00003   0.00000   2.88199
    R9        2.07588   0.00000  -0.00001  -0.00001  -0.00003   2.07585
   R10        2.08021   0.00000   0.00001   0.00001   0.00002   2.08023
   R11        2.37371   0.00005   0.00000   0.00003   0.00003   2.37374
   R12        2.56412   0.00005   0.00000  -0.00002  -0.00002   2.56411
   R13        5.95715  -0.00007   0.00017  -0.00258  -0.00242   5.95474
   R14        2.05271   0.00009  -0.00033   0.00019  -0.00013   2.05257
   R15        2.91889  -0.00002  -0.00001   0.00001   0.00000   2.91889
   R16        2.07119   0.00000  -0.00001   0.00000  -0.00001   2.07118
   R17        2.07108   0.00000   0.00000   0.00000   0.00000   2.07108
   R18        2.07297   0.00001   0.00000   0.00001   0.00000   2.07297
   R19        2.84391  -0.00001  -0.00004   0.00002  -0.00001   2.84389
   R20        2.08050   0.00001   0.00000   0.00000   0.00001   2.08050
   R21        2.08029   0.00001   0.00000   0.00000   0.00001   2.08030
   R22        2.61768  -0.00001   0.00002   0.00000   0.00002   2.61770
   R23        2.66074  -0.00002  -0.00007  -0.00001  -0.00008   2.66065
   R24        2.65248   0.00005  -0.00007   0.00004  -0.00003   2.65245
   R25        2.03752   0.00002  -0.00005  -0.00001  -0.00006   2.03746
   R26        2.59766  -0.00001   0.00001  -0.00001   0.00001   2.59767
   R27        1.91264   0.00000   0.00000   0.00000   0.00000   1.91265
   R28        2.53005   0.00003   0.00001   0.00001   0.00002   2.53007
   R29        2.03645   0.00001  -0.00001   0.00000  -0.00001   2.03644
   R30        3.88144   0.00002  -0.00071  -0.00012  -0.00083   3.88061
   R31        2.91586   0.00001   0.00003  -0.00001   0.00003   2.91589
   R32        2.07280   0.00001  -0.00001   0.00000  -0.00001   2.07279
   R33        2.07264   0.00000  -0.00001   0.00000  -0.00001   2.07263
   R34        2.07010  -0.00001   0.00000   0.00000   0.00000   2.07010
   R35        2.84558   0.00000  -0.00001   0.00001   0.00000   2.84558
   R36        2.07975   0.00000   0.00001   0.00000   0.00000   2.07975
   R37        2.07980   0.00000  -0.00001   0.00000   0.00000   2.07980
   R38        2.61979  -0.00001   0.00001   0.00000   0.00001   2.61980
   R39        2.65661  -0.00002  -0.00003  -0.00001  -0.00004   2.65657
   R40        2.64401   0.00002  -0.00002   0.00002   0.00000   2.64401
   R41        2.03338   0.00000   0.00000  -0.00001   0.00000   2.03337
   R42        2.59615  -0.00001   0.00003  -0.00002   0.00001   2.59616
   R43        1.91282   0.00000   0.00000   0.00000   0.00000   1.91283
   R44        2.52744   0.00001   0.00001   0.00000   0.00001   2.52744
   R45        2.03548  -0.00001  -0.00001   0.00000  -0.00001   2.03546
   R46        3.77854  -0.00002  -0.00002  -0.00006  -0.00008   3.77846
   R47        1.84928   0.00001  -0.00002   0.00000  -0.00002   1.84926
   R48        2.63444  -0.00006   0.00064  -0.00044   0.00020   2.63464
   R49        3.62644   0.00005  -0.00003   0.00021   0.00018   3.62662
   R50        2.38916  -0.00003  -0.00001  -0.00002  -0.00003   2.38912
   R51        2.59593   0.00007   0.00008   0.00008   0.00016   2.59609
   R52        2.86896   0.00000  -0.00001   0.00000   0.00000   2.86895
   R53        4.70675   0.00014   0.00277   0.00279   0.00555   4.71230
   R54        2.76207   0.00000  -0.00004  -0.00001  -0.00005   2.76203
   R55        1.91389   0.00000   0.00000   0.00000   0.00000   1.91389
   R56        2.89848   0.00003  -0.00009   0.00004  -0.00005   2.89843
   R57        2.07331   0.00001  -0.00002   0.00000  -0.00002   2.07329
   R58        2.07133   0.00000   0.00001   0.00000   0.00000   2.07134
   R59        2.42055   0.00004   0.00010   0.00009   0.00020   2.42074
   R60        2.55098  -0.00011  -0.00004  -0.00009  -0.00012   2.55086
   R61        4.55255  -0.00004  -0.00301  -0.00329  -0.00630   4.54625
   R62        1.91633   0.00000   0.00001   0.00001   0.00002   1.91634
   R63        2.78917   0.00003   0.00002   0.00003   0.00004   2.78921
   R64        2.06630  -0.00001   0.00000   0.00000   0.00000   2.06629
   R65        2.06916   0.00001  -0.00001  -0.00002  -0.00003   2.06913
   R66        2.07088  -0.00002   0.00001   0.00001   0.00002   2.07090
   R67        2.07157   0.00000   0.00000   0.00000  -0.00001   2.07156
   R68        2.06921   0.00000   0.00001   0.00001   0.00002   2.06924
   R69        2.06932   0.00000   0.00000   0.00000   0.00000   2.06932
   R70        2.08146   0.00001  -0.00001   0.00000  -0.00001   2.08145
   R71        2.07509   0.00000  -0.00001   0.00001   0.00000   2.07509
   R72        2.92624  -0.00004   0.00012  -0.00001   0.00011   2.92636
   R73        2.91659   0.00000   0.00001  -0.00003  -0.00002   2.91656
   R74        2.07937  -0.00002   0.00000  -0.00002  -0.00002   2.07935
   R75        2.06874   0.00002   0.00001   0.00000   0.00000   2.06874
   R76        2.88164   0.00000   0.00004   0.00000   0.00005   2.88169
   R77        2.39957   0.00000   0.00001  -0.00002  -0.00002   2.39955
   R78        4.18823   0.00009   0.00086   0.00052   0.00138   4.18961
   R79        2.57453   0.00003   0.00002   0.00003   0.00005   2.57458
   R80        1.90942   0.00001  -0.00001   0.00000  -0.00001   1.90941
   R81        1.93385   0.00002  -0.00002  -0.00003  -0.00005   1.93380
   R82        2.07457  -0.00001  -0.00002   0.00000  -0.00002   2.07456
   R83        2.07296   0.00001   0.00000   0.00001   0.00001   2.07297
   R84        2.07567   0.00000  -0.00001  -0.00001  -0.00002   2.07565
    A1        1.93130  -0.00001   0.00005  -0.00002   0.00003   1.93133
    A2        1.93863   0.00000   0.00003   0.00001   0.00004   1.93867
    A3        1.93584   0.00002  -0.00007   0.00004  -0.00003   1.93582
    A4        1.89573   0.00000  -0.00005   0.00000  -0.00005   1.89568
    A5        1.88212  -0.00001   0.00003  -0.00003  -0.00001   1.88212
    A6        1.87826  -0.00001   0.00001   0.00000   0.00001   1.87827
    A7        1.97896  -0.00006   0.00014  -0.00010   0.00004   1.97900
    A8        1.91014   0.00002  -0.00002   0.00004   0.00002   1.91016
    A9        1.90717   0.00001   0.00001   0.00000   0.00000   1.90717
   A10        1.89350   0.00002  -0.00006   0.00005  -0.00001   1.89349
   A11        1.90064   0.00002  -0.00007   0.00000  -0.00006   1.90058
   A12        1.87031  -0.00001  -0.00001   0.00001   0.00001   1.87032
   A13        1.99523  -0.00004   0.00001  -0.00007  -0.00006   1.99517
   A14        1.94317   0.00002   0.00005   0.00006   0.00011   1.94329
   A15        1.92421   0.00003  -0.00014  -0.00002  -0.00016   1.92405
   A16        1.88774   0.00000   0.00007   0.00002   0.00009   1.88783
   A17        1.85734   0.00001  -0.00001  -0.00003  -0.00004   1.85730
   A18        1.84848  -0.00001   0.00003   0.00003   0.00006   1.84855
   A19        2.16628   0.00001  -0.00008   0.00001  -0.00007   2.16621
   A20        1.97338   0.00002   0.00000   0.00008   0.00008   1.97346
   A21        2.14319  -0.00003   0.00007  -0.00008  -0.00001   2.14318
   A22        1.59211   0.00005  -0.00017   0.00033   0.00015   1.59226
   A23        1.99601  -0.00004   0.00025  -0.00024   0.00001   1.99602
   A24        1.94454   0.00001   0.00006   0.00003   0.00009   1.94463
   A25        1.92183  -0.00001  -0.00005   0.00001  -0.00004   1.92179
   A26        1.93700   0.00001  -0.00001   0.00001   0.00000   1.93700
   A27        1.89082   0.00001   0.00002   0.00003   0.00004   1.89087
   A28        1.88257  -0.00002  -0.00001  -0.00006  -0.00006   1.88251
   A29        1.88523   0.00000   0.00000  -0.00002  -0.00003   1.88520
   A30        1.95859   0.00002  -0.00007   0.00008   0.00001   1.95860
   A31        1.90500   0.00001  -0.00001   0.00003   0.00002   1.90502
   A32        1.91159  -0.00001   0.00000  -0.00004  -0.00003   1.91155
   A33        1.90894  -0.00002   0.00002  -0.00005  -0.00003   1.90891
   A34        1.91875   0.00000   0.00007   0.00000   0.00006   1.91881
   A35        1.85821   0.00000  -0.00001  -0.00003  -0.00004   1.85816
   A36        2.29498   0.00002  -0.00023   0.00002  -0.00021   2.29477
   A37        2.15423  -0.00004   0.00022  -0.00002   0.00020   2.15444
   A38        1.83344   0.00002   0.00000   0.00000   0.00000   1.83344
   A39        1.90621  -0.00002   0.00000  -0.00001  -0.00001   1.90620
   A40        2.25501   0.00000  -0.00002  -0.00001  -0.00003   2.25498
   A41        2.12026   0.00002   0.00005   0.00002   0.00007   2.12033
   A42        1.90038   0.00001   0.00001   0.00003   0.00004   1.90042
   A43        2.18937   0.00001   0.00005   0.00001   0.00006   2.18943
   A44        2.19327  -0.00002  -0.00007  -0.00004  -0.00011   2.19316
   A45        1.90736   0.00000  -0.00003  -0.00002  -0.00005   1.90732
   A46        2.18699  -0.00001   0.00001   0.00001   0.00001   2.18701
   A47        2.18834   0.00001   0.00001   0.00000   0.00002   2.18836
   A48        1.87733  -0.00001   0.00001   0.00000   0.00002   1.87735
   A49        2.11834  -0.00001   0.00007   0.00001   0.00008   2.11842
   A50        2.27561   0.00002  -0.00016   0.00000  -0.00016   2.27545
   A51        1.94089   0.00000  -0.00003  -0.00001  -0.00005   1.94085
   A52        1.94125   0.00000  -0.00004   0.00001  -0.00004   1.94121
   A53        1.92311   0.00000   0.00002  -0.00001   0.00000   1.92311
   A54        1.89068   0.00000   0.00002   0.00001   0.00003   1.89071
   A55        1.88406   0.00000   0.00001  -0.00001   0.00001   1.88407
   A56        1.88183   0.00000   0.00003   0.00001   0.00004   1.88187
   A57        1.97225   0.00002  -0.00005   0.00003  -0.00002   1.97223
   A58        1.90424   0.00000  -0.00001   0.00001  -0.00001   1.90424
   A59        1.90513  -0.00001   0.00002  -0.00002   0.00000   1.90513
   A60        1.91118  -0.00001   0.00004  -0.00002   0.00002   1.91120
   A61        1.91060  -0.00001   0.00002   0.00000   0.00003   1.91063
   A62        1.85685   0.00000  -0.00001   0.00000  -0.00001   1.85684
   A63        2.31410   0.00003  -0.00010   0.00003  -0.00007   2.31403
   A64        2.14058  -0.00004   0.00010  -0.00004   0.00006   2.14063
   A65        1.82850   0.00001   0.00000   0.00002   0.00001   1.82851
   A66        1.91211   0.00000   0.00000  -0.00003  -0.00002   1.91209
   A67        2.25388  -0.00001   0.00002   0.00000   0.00002   2.25390
   A68        2.11710   0.00001  -0.00002   0.00003   0.00000   2.11710
   A69        1.90092   0.00001   0.00001   0.00000   0.00001   1.90092
   A70        2.18936   0.00001  -0.00001   0.00002   0.00001   2.18937
   A71        2.19284  -0.00002   0.00001  -0.00002  -0.00002   2.19282
   A72        1.90996   0.00000  -0.00002   0.00000  -0.00001   1.90995
   A73        2.18884   0.00001  -0.00004   0.00000  -0.00004   2.18881
   A74        2.18430  -0.00001   0.00005  -0.00001   0.00005   2.18435
   A75        1.87329  -0.00001   0.00000   0.00001   0.00001   1.87330
   A76        2.20018  -0.00001  -0.00013  -0.00010  -0.00023   2.19995
   A77        2.20885   0.00002   0.00012   0.00009   0.00020   2.20905
   A78        1.87978   0.00002  -0.00009  -0.00039  -0.00049   1.87929
   A79        1.93856  -0.00008  -0.00013  -0.00015  -0.00028   1.93828
   A80        2.03028   0.00005  -0.00007  -0.00002  -0.00009   2.03018
   A81        1.59744  -0.00001   0.00035   0.00083   0.00118   1.59862
   A82        2.12151   0.00005  -0.00002   0.00002   0.00000   2.12152
   A83        2.12549  -0.00002   0.00005   0.00002   0.00006   2.12556
   A84        2.03612  -0.00004  -0.00003  -0.00004  -0.00007   2.03605
   A85        2.22035  -0.00009  -0.00117  -0.00107  -0.00224   2.21810
   A86        2.13299   0.00000  -0.00004  -0.00003  -0.00007   2.13292
   A87        2.07604  -0.00001   0.00002  -0.00002  -0.00001   2.07604
   A88        2.07218   0.00002   0.00001   0.00003   0.00005   2.07222
   A89        1.99962  -0.00002   0.00010   0.00001   0.00012   1.99974
   A90        1.89949   0.00000  -0.00010   0.00000  -0.00010   1.89939
   A91        1.90439   0.00001   0.00014   0.00003   0.00017   1.90456
   A92        1.81750   0.00001  -0.00016  -0.00010  -0.00026   1.81724
   A93        1.93637   0.00000  -0.00005   0.00004  -0.00001   1.93636
   A94        1.90277   0.00000   0.00006   0.00001   0.00006   1.90283
   A95        2.11562  -0.00004   0.00003  -0.00004  -0.00001   2.11561
   A96        2.01979   0.00003   0.00004   0.00010   0.00014   2.01993
   A97        2.14652   0.00000  -0.00008  -0.00006  -0.00014   2.14638
   A98        1.96867   0.00004   0.00011   0.00052   0.00063   1.96930
   A99        2.05965  -0.00003  -0.00004  -0.00006  -0.00010   2.05955
   A100       2.16438   0.00002   0.00003   0.00006   0.00009   2.16447
   A101       2.04722   0.00000   0.00001  -0.00002  -0.00001   2.04721
   A102       1.89472  -0.00001   0.00002  -0.00001   0.00001   1.89473
   A103       1.92114   0.00001  -0.00002  -0.00005  -0.00007   1.92107
   A104       1.92276   0.00000  -0.00002   0.00000  -0.00002   1.92274
   A105       1.89474   0.00000   0.00000   0.00000   0.00000   1.89474
   A106       1.90846  -0.00001   0.00005   0.00010   0.00015   1.90861
   A107       1.92154   0.00000  -0.00003  -0.00004  -0.00007   1.92147
   A108       1.90266   0.00000  -0.00008   0.00000  -0.00008   1.90259
   A109       1.90578   0.00000   0.00010  -0.00002   0.00008   1.90587
   A110       1.97807   0.00000   0.00003   0.00002   0.00005   1.97812
   A111       1.87349   0.00000  -0.00003  -0.00002  -0.00005   1.87344
   A112       1.89512   0.00000  -0.00001   0.00003   0.00002   1.89513
   A113       1.90587   0.00000  -0.00002  -0.00001  -0.00003   1.90584
   A114       1.84269   0.00000   0.00001  -0.00001  -0.00001   1.84268
   A115       1.93262   0.00001  -0.00005   0.00004  -0.00001   1.93261
   A116       1.91812   0.00000   0.00006   0.00002   0.00008   1.91820
   A117       1.88026  -0.00001   0.00002  -0.00006  -0.00004   1.88022
   A118       1.90695   0.00000   0.00003  -0.00004   0.00000   1.90695
   A119       1.97774   0.00000  -0.00006   0.00004  -0.00002   1.97772
   A120       1.91847   0.00000   0.00007  -0.00003   0.00004   1.91851
   A121       1.92296  -0.00002  -0.00007  -0.00002  -0.00009   1.92287
   A122       2.02112   0.00005  -0.00018   0.00009  -0.00009   2.02103
   A123       1.86379   0.00001   0.00005   0.00002   0.00007   1.86386
   A124       1.87181  -0.00003   0.00006  -0.00002   0.00003   1.87184
   A125       1.85836  -0.00002   0.00008  -0.00003   0.00005   1.85841
   A126       2.36138   0.00016  -0.00053  -0.00017  -0.00070   2.36068
   A127       2.10554  -0.00010   0.00015  -0.00001   0.00015   2.10569
   A128       2.06830   0.00004  -0.00021   0.00005  -0.00016   2.06814
   A129       2.10910   0.00006   0.00005  -0.00004   0.00001   2.10911
   A130       2.11247  -0.00001  -0.00007   0.00003  -0.00005   2.11243
   A131       2.06742  -0.00001   0.00007  -0.00008   0.00000   2.06742
   A132       2.09868   0.00003   0.00001   0.00006   0.00007   2.09875
   A133       1.93126   0.00000   0.00002   0.00000   0.00002   1.93128
   A134       1.93555   0.00000  -0.00001  -0.00001  -0.00002   1.93553
   A135       1.94579   0.00000   0.00003   0.00000   0.00003   1.94582
   A136       1.88258  -0.00001  -0.00004  -0.00001  -0.00004   1.88254
   A137       1.88216   0.00000   0.00001   0.00002   0.00003   1.88219
   A138       1.88417   0.00000  -0.00001   0.00000  -0.00001   1.88415
   A139       1.72660  -0.00004  -0.00024  -0.00019  -0.00043   1.72617
   A140       1.58363   0.00004  -0.00023  -0.00010  -0.00033   1.58331
   A141       1.52592   0.00001  -0.00074  -0.00061  -0.00135   1.52457
   A142       1.67509  -0.00003  -0.00045  -0.00030  -0.00075   1.67434
   A143       2.96682  -0.00001   0.00032   0.00017   0.00049   2.96731
   A144       1.46022  -0.00002   0.00012  -0.00028  -0.00016   1.46006
   A145       1.55070   0.00003  -0.00001   0.00007   0.00006   1.55076
   A146       1.52920   0.00000   0.00046   0.00029   0.00075   1.52994
   A147       1.64438   0.00002  -0.00050  -0.00007  -0.00056   1.64382
   A148       1.41742  -0.00003   0.00040   0.00015   0.00055   1.41797
   A149       1.64101   0.00000   0.00013   0.00023   0.00036   1.64137
   A150       1.48592   0.00001   0.00070   0.00050   0.00119   1.48712
   A151       1.61716   0.00000   0.00040   0.00041   0.00081   1.61797
   A152       3.17667   0.00002  -0.00027   0.00006  -0.00021   3.17647
   A153       3.27730  -0.00001  -0.00024  -0.00012  -0.00036   3.27693
   A154       3.20101  -0.00002  -0.00119  -0.00091  -0.00210   3.19891
   A155       3.21204   0.00000   0.00061  -0.00019   0.00042   3.21246
   A156       3.28794  -0.00002   0.00001   0.00015   0.00015   3.28810
   A157       3.28664   0.00003  -0.00039   0.00015  -0.00025   3.28639
    D1        1.07274  -0.00001   0.00010  -0.00016  -0.00006   1.07268
    D2       -3.09389   0.00000   0.00010  -0.00013  -0.00003  -3.09393
    D3       -1.05083   0.00000   0.00009  -0.00009  -0.00001  -1.05084
    D4       -1.03431   0.00000   0.00011  -0.00015  -0.00004  -1.03435
    D5        1.08224   0.00000   0.00011  -0.00012  -0.00001   1.08223
    D6        3.12531   0.00001   0.00010  -0.00008   0.00002   3.12532
    D7       -3.12236  -0.00001   0.00013  -0.00019  -0.00006  -3.12242
    D8       -1.00581   0.00000   0.00012  -0.00016  -0.00003  -1.00584
    D9        1.03726   0.00000   0.00011  -0.00012  -0.00001   1.03725
   D10       -1.23701   0.00002  -0.00012   0.00054   0.00042  -1.23659
   D11        0.90861   0.00000   0.00002   0.00056   0.00058   0.90919
   D12        2.95491   0.00002   0.00000   0.00063   0.00063   2.95553
   D13        2.92031   0.00001  -0.00014   0.00051   0.00037   2.92068
   D14       -1.21726   0.00000   0.00000   0.00053   0.00053  -1.21673
   D15        0.82904   0.00001  -0.00002   0.00060   0.00058   0.82962
   D16        0.89021   0.00000  -0.00006   0.00046   0.00040   0.89061
   D17        3.03583  -0.00001   0.00007   0.00049   0.00056   3.03639
   D18       -1.20106   0.00000   0.00005   0.00056   0.00061  -1.20045
   D19       -0.26306   0.00000  -0.00059  -0.00081  -0.00140  -0.26446
   D20        2.90554  -0.00001  -0.00044  -0.00089  -0.00133   2.90421
   D21       -2.43842   0.00000  -0.00072  -0.00086  -0.00157  -2.44000
   D22        0.73017   0.00000  -0.00057  -0.00093  -0.00150   0.72868
   D23        1.86527   0.00001  -0.00077  -0.00089  -0.00167   1.86361
   D24       -1.24931   0.00000  -0.00062  -0.00097  -0.00159  -1.25091
   D25       -2.83098  -0.00002   0.00047  -0.00004   0.00043  -2.83055
   D26        0.28106  -0.00001   0.00030   0.00004   0.00035   0.28140
   D27        3.01801   0.00001  -0.00026  -0.00032  -0.00058   3.01743
   D28       -0.09698   0.00000  -0.00011  -0.00040  -0.00051  -0.09749
   D29       -0.66325   0.00003  -0.00009   0.00082   0.00073  -0.66252
   D30       -0.55045   0.00003   0.00044   0.00142   0.00186  -0.54860
   D31        1.65637  -0.00001   0.00011   0.00087   0.00098   1.65735
   D32       -0.98953   0.00001  -0.00008   0.00026   0.00018  -0.98935
   D33        1.12949   0.00001  -0.00010   0.00027   0.00016   1.12965
   D34       -3.12561   0.00001  -0.00012   0.00023   0.00011  -3.12550
   D35       -3.08795   0.00000  -0.00010   0.00020   0.00009  -3.08786
   D36       -0.96893   0.00000  -0.00013   0.00021   0.00008  -0.96885
   D37        1.05915   0.00000  -0.00015   0.00017   0.00003   1.05918
   D38        1.10867   0.00000  -0.00006   0.00022   0.00016   1.10883
   D39       -3.05549   0.00000  -0.00008   0.00023   0.00014  -3.05535
   D40       -1.02741   0.00000  -0.00010   0.00019   0.00009  -1.02732
   D41        0.09801   0.00000  -0.00094  -0.00029  -0.00123   0.09677
   D42       -3.08428   0.00000  -0.00115  -0.00030  -0.00145  -3.08574
   D43       -2.01875  -0.00001  -0.00090  -0.00035  -0.00125  -2.02000
   D44        1.08214  -0.00001  -0.00111  -0.00036  -0.00147   1.08067
   D45        2.23002   0.00000  -0.00093  -0.00029  -0.00122   2.22880
   D46       -0.95227   0.00000  -0.00114  -0.00030  -0.00144  -0.95371
   D47        3.10500  -0.00001  -0.00013  -0.00010  -0.00023   3.10477
   D48        0.02645   0.00000  -0.00063  -0.00008  -0.00071   0.02574
   D49       -0.00142  -0.00001   0.00005  -0.00010  -0.00005  -0.00147
   D50       -3.07997   0.00000  -0.00045  -0.00007  -0.00053  -3.08050
   D51       -3.10337   0.00001   0.00016   0.00012   0.00028  -3.10309
   D52        0.01937   0.00000  -0.00005   0.00005   0.00000   0.01937
   D53        0.00666   0.00001  -0.00001   0.00011   0.00010   0.00676
   D54        3.12940   0.00000  -0.00022   0.00004  -0.00017   3.12922
   D55       -0.00442   0.00001  -0.00007   0.00004  -0.00002  -0.00444
   D56       -2.99698   0.00000   0.00041  -0.00004   0.00037  -2.99661
   D57        3.07990   0.00000   0.00038   0.00002   0.00041   3.08031
   D58        0.08733  -0.00001   0.00086  -0.00007   0.00080   0.08813
   D59       -0.00972  -0.00001  -0.00003  -0.00009  -0.00012  -0.00984
   D60        3.09958  -0.00001  -0.00039  -0.00020  -0.00059   3.09899
   D61       -3.13241   0.00000   0.00017  -0.00002   0.00015  -3.13225
   D62       -0.02311   0.00000  -0.00018  -0.00013  -0.00031  -0.02342
   D63        0.00864   0.00000   0.00006   0.00003   0.00009   0.00873
   D64        2.98303   0.00001  -0.00045   0.00013  -0.00032   2.98271
   D65       -3.10063   0.00001   0.00042   0.00013   0.00055  -3.10008
   D66       -0.12624   0.00001  -0.00009   0.00024   0.00015  -0.12609
   D67       -2.16803   0.00000  -0.00078  -0.00033  -0.00111  -2.16914
   D68        1.01963   0.00000  -0.00030   0.00011  -0.00020   1.01943
   D69        2.66351   0.00002  -0.00080   0.00004  -0.00076   2.66275
   D70       -0.62312  -0.00001  -0.00040  -0.00011  -0.00051  -0.62363
   D71        1.16048  -0.00001  -0.00020  -0.00044  -0.00064   1.15984
   D72       -1.93505  -0.00001   0.00027  -0.00001   0.00027  -1.93478
   D73       -0.29116   0.00001  -0.00022  -0.00007  -0.00029  -0.29145
   D74        2.70539  -0.00002   0.00018  -0.00022  -0.00004   2.70534
   D75       -1.05357   0.00000   0.00039  -0.00014   0.00025  -1.05332
   D76        3.09919   0.00000   0.00039  -0.00013   0.00025   3.09944
   D77        1.07675   0.00000   0.00039  -0.00013   0.00027   1.07702
   D78        1.05534   0.00000   0.00036  -0.00012   0.00024   1.05558
   D79       -1.07509   0.00000   0.00036  -0.00012   0.00024  -1.07485
   D80       -3.09752   0.00000   0.00037  -0.00011   0.00025  -3.09727
   D81        3.14119   0.00000   0.00038  -0.00011   0.00027   3.14146
   D82        1.01077   0.00000   0.00038  -0.00011   0.00027   1.01104
   D83       -1.01167   0.00000   0.00039  -0.00010   0.00028  -1.01139
   D84       -0.07855   0.00000   0.00051   0.00005   0.00056  -0.07800
   D85        3.06876   0.00000   0.00051   0.00011   0.00062   3.06938
   D86        2.04798   0.00000   0.00048   0.00006   0.00054   2.04852
   D87       -1.08790   0.00000   0.00048   0.00013   0.00061  -1.08729
   D88       -2.20580  -0.00001   0.00051   0.00005   0.00055  -2.20525
   D89        0.94151   0.00000   0.00051   0.00011   0.00062   0.94213
   D90       -3.13826   0.00001  -0.00005   0.00001  -0.00004  -3.13829
   D91       -0.01136   0.00000   0.00020  -0.00005   0.00015  -0.01122
   D92       -0.00164   0.00001  -0.00005  -0.00005  -0.00010  -0.00174
   D93        3.12525   0.00000   0.00019  -0.00011   0.00009   3.12534
   D94        3.13658   0.00000   0.00009  -0.00004   0.00006   3.13663
   D95        0.00786  -0.00001  -0.00020  -0.00016  -0.00035   0.00751
   D96       -0.00067   0.00000   0.00010   0.00001   0.00011  -0.00056
   D97       -3.12938  -0.00001  -0.00019  -0.00011  -0.00030  -3.12968
   D98        0.00340  -0.00001  -0.00001   0.00006   0.00005   0.00345
   D99        3.10228  -0.00001  -0.00022   0.00003  -0.00018   3.10209
   D100      -3.12485   0.00000  -0.00024   0.00012  -0.00012  -3.12496
   D101      -0.02597   0.00001  -0.00044   0.00009  -0.00035  -0.02632
   D102       0.00284  -0.00001  -0.00011   0.00003  -0.00008   0.00276
   D103      -3.12581   0.00000   0.00028   0.00004   0.00032  -3.12548
   D104       3.13152   0.00000   0.00018   0.00015   0.00033   3.13185
   D105       0.00287   0.00001   0.00057   0.00016   0.00073   0.00361
   D106      -0.00379   0.00001   0.00008  -0.00005   0.00002  -0.00377
   D107      -3.10239   0.00000   0.00029  -0.00002   0.00027  -3.10212
   D108       3.12489   0.00000  -0.00031  -0.00007  -0.00038   3.12451
   D109       0.02629   0.00000  -0.00010  -0.00003  -0.00014   0.02616
   D110       0.33517  -0.00002   0.00132   0.00043   0.00175   0.33693
   D111      -3.07443  -0.00001  -0.00200  -0.00244  -0.00444  -3.07887
   D112       1.84279   0.00000   0.00061  -0.00021   0.00040   1.84320
   D113      -2.95277   0.00001   0.00132   0.00028   0.00160  -2.95117
   D114      -1.33472   0.00001   0.00170   0.00069   0.00239  -1.33233
   D115      -2.85719  -0.00001   0.00108   0.00039   0.00147  -2.85573
   D116       0.01639   0.00000  -0.00224  -0.00248  -0.00472   0.01167
   D117      -1.34957   0.00000   0.00037  -0.00025   0.00012  -1.34946
   D118       0.13805   0.00002   0.00107   0.00024   0.00131   0.13936
   D119       1.75610   0.00002   0.00146   0.00064   0.00210   1.75820
   D120       0.39896  -0.00002  -0.00028  -0.00060  -0.00088   0.39807
   D121      -1.84297  -0.00004  -0.00003  -0.00017  -0.00020  -1.84318
   D122       0.25849   0.00001  -0.00026  -0.00097  -0.00123   0.25726
   D123      -2.61840   0.00001   0.00302   0.00187   0.00490  -2.61350
   D124      -1.26825   0.00000   0.00050  -0.00035   0.00015  -1.26810
   D125      -2.74148  -0.00001  -0.00033  -0.00088  -0.00120  -2.74269
   D126       1.93475  -0.00001  -0.00073  -0.00127  -0.00200   1.93275
   D127      -1.89975   0.00001   0.00003  -0.00029  -0.00026  -1.90001
   D128       1.50655   0.00001   0.00332   0.00255   0.00587   1.51242
   D129       2.85670   0.00000   0.00080   0.00033   0.00113   2.85782
   D130       1.38346  -0.00001  -0.00003  -0.00020  -0.00023   1.38324
   D131      -0.22349  -0.00001  -0.00044  -0.00059  -0.00102  -0.22451
   D132       0.88909   0.00001  -0.00042  -0.00017  -0.00059   0.88850
   D133      -2.26420   0.00000  -0.00044  -0.00020  -0.00064  -2.26484
   D134       0.10197  -0.00001   0.00034   0.00034   0.00068   0.10265
   D135      -3.10798  -0.00002   0.00020  -0.00003   0.00017  -3.10781
   D136      -3.02849   0.00000   0.00036   0.00037   0.00073  -3.02776
   D137       0.04475  -0.00001   0.00021   0.00000   0.00021   0.04496
   D138      -1.12492   0.00001   0.00100   0.00106   0.00206  -1.12286
   D139       0.91692   0.00001   0.00098   0.00103   0.00200   0.91892
   D140       3.04560   0.00001   0.00105   0.00101   0.00206   3.04765
   D141       2.00552   0.00000   0.00098   0.00103   0.00201   2.00753
   D142      -2.23583  -0.00001   0.00096   0.00100   0.00196  -2.23387
   D143      -0.10716  -0.00001   0.00103   0.00098   0.00201  -0.10514
   D144       3.06639  -0.00002  -0.00038  -0.00046  -0.00084   3.06554
   D145       1.33361   0.00002  -0.00023  -0.00036  -0.00058   1.33303
   D146      -1.63643   0.00003  -0.00065  -0.00060  -0.00124  -1.63767
   D147      -0.22634  -0.00001  -0.00013  -0.00040  -0.00053  -0.22687
   D148      -1.59688  -0.00002  -0.00093  -0.00069  -0.00161  -1.59850
   D149       0.42912  -0.00003  -0.00114  -0.00080  -0.00194   0.42719
   D150       2.50357  -0.00002  -0.00105  -0.00077  -0.00182   2.50175
   D151       1.61292  -0.00001  -0.00078  -0.00032  -0.00110   1.61182
   D152      -2.64426  -0.00002  -0.00099  -0.00043  -0.00142  -2.64568
   D153      -0.56981  -0.00001  -0.00090  -0.00040  -0.00131  -0.57112
   D154       0.71441  -0.00001   0.00046   0.00044   0.00089   0.71530
   D155      -2.47950  -0.00001   0.00031   0.00048   0.00078  -2.47872
   D156      -1.35837   0.00000   0.00064   0.00049   0.00113  -1.35725
   D157       1.73090   0.00000   0.00049   0.00053   0.00102   1.73191
   D158       2.88023  -0.00001   0.00068   0.00052   0.00120   2.88143
   D159      -0.31369  -0.00001   0.00053   0.00056   0.00109  -0.31260
   D160       0.96718   0.00002  -0.00018  -0.00012  -0.00030   0.96688
   D161      -2.11821   0.00003  -0.00002  -0.00017  -0.00019  -2.11840
   D162       0.02165   0.00001   0.00036  -0.00018   0.00018   0.02183
   D163      -2.94972   0.00001   0.00038  -0.00007   0.00030  -2.94942
   D164       3.10990   0.00001   0.00021  -0.00014   0.00007   3.10997
   D165       0.13852   0.00000   0.00023  -0.00003   0.00020   0.13872
   D166      -2.58274   0.00000   0.00032   0.00075   0.00106  -2.58168
   D167       0.53750   0.00000  -0.00022   0.00029   0.00007   0.53757
   D168      -1.12122  -0.00002   0.00043   0.00045   0.00089  -1.12034
   D169       2.17224   0.00000  -0.00014   0.00047   0.00033   2.17257
   D170      -3.04121  -0.00002   0.00037   0.00071   0.00108  -3.04013
   D171      -0.96956  -0.00001   0.00037   0.00067   0.00105  -0.96851
   D172       1.15267   0.00000   0.00031   0.00060   0.00090   1.15357
   D173       0.26948  -0.00002   0.00039   0.00082   0.00121   0.27069
   D174       2.34113  -0.00002   0.00039   0.00079   0.00118   2.34231
   D175      -1.81982  -0.00001   0.00033   0.00071   0.00103  -1.81879
   D176       1.06766   0.00000  -0.00045   0.00045   0.00000   1.06766
   D177       3.11697   0.00000  -0.00038   0.00043   0.00005   3.11702
   D178      -1.05642   0.00000  -0.00046   0.00044  -0.00001  -1.05643
   D179      -0.93933   0.00000  -0.00044   0.00048   0.00004  -0.93929
   D180       1.10999   0.00000  -0.00037   0.00046   0.00009   1.11008
   D181      -3.06340   0.00001  -0.00045   0.00047   0.00002  -3.06337
   D182      -3.05103   0.00000  -0.00045   0.00054   0.00009  -3.05094
   D183      -1.00172   0.00000  -0.00039   0.00053   0.00014  -1.00158
   D184       1.10808   0.00001  -0.00046   0.00054   0.00008   1.10816
   D185      -3.07630   0.00001   0.00036  -0.00007   0.00029  -3.07601
   D186      -0.98785   0.00000   0.00032  -0.00009   0.00023  -0.98762
   D187       1.11223   0.00001   0.00032  -0.00010   0.00022   1.11245
   D188      -1.06209   0.00001   0.00042  -0.00010   0.00032  -1.06176
   D189       1.02637   0.00000   0.00038  -0.00011   0.00027   1.02663
   D190       3.12645   0.00000   0.00037  -0.00012   0.00026   3.12670
   D191       1.03450   0.00000   0.00043  -0.00017   0.00025   1.03475
   D192       3.12295   0.00000   0.00038  -0.00019   0.00019   3.12314
   D193      -1.06016   0.00000   0.00038  -0.00020   0.00018  -1.05997
   D194      -2.40905   0.00000   0.00036  -0.00007   0.00029  -2.40876
   D195       0.75599   0.00000   0.00032   0.00007   0.00039   0.75637
   D196       1.72534  -0.00001   0.00034  -0.00006   0.00027   1.72562
   D197      -1.39280  -0.00002   0.00030   0.00007   0.00037  -1.39243
   D198      -0.26482   0.00000   0.00022  -0.00006   0.00016  -0.26467
   D199       2.90021   0.00000   0.00018   0.00008   0.00025   2.90047
   D200       3.10077   0.00001   0.00036   0.00080   0.00116   3.10193
   D201      -0.06482   0.00001   0.00040   0.00066   0.00106  -0.06376
   D202      -3.04411   0.00003   0.00039  -0.00055  -0.00016  -3.04427
   D203      -1.32093  -0.00001   0.00021  -0.00071  -0.00050  -1.32142
   D204       1.64798  -0.00002   0.00064  -0.00045   0.00019   1.64816
   D205       0.22780   0.00002   0.00021  -0.00064  -0.00043   0.22737
   D206      -0.01445  -0.00001  -0.00017  -0.00018  -0.00034  -0.01480
   D207       3.02437   0.00001  -0.00004  -0.00011  -0.00015   3.02422
   D208      -3.13255  -0.00001  -0.00021  -0.00004  -0.00025  -3.13280
   D209      -0.09373   0.00001  -0.00008   0.00003  -0.00005  -0.09378
         Item               Value     Threshold  Converged?
 Maximum Force            0.000160     0.000450     YES
 RMS     Force            0.000022     0.000300     YES
 Maximum Displacement     0.014194     0.001800     NO 
 RMS     Displacement     0.002864     0.001200     NO 
 Predicted change in Energy=-8.017284D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.950383    0.877059    1.098503
      2          6           0       -6.217737   -0.171248   -0.001729
      3          6           0       -5.152476   -1.283278   -0.058944
      4          6           0       -3.796077   -0.826991   -0.586073
      5          8           0       -3.605287    0.252957   -1.198588
      6          8           0       -2.806430   -1.726408   -0.356433
      7          6           0       -3.142463    3.785470   -2.559343
      8          6           0       -1.812958    3.874945   -3.340519
      9          6           0       -0.764346    2.948041   -2.787298
     10          6           0       -0.822853    1.985961   -1.792391
     11          7           0        0.553632    2.886093   -3.278664
     12          6           0        1.238091    1.909768   -2.594630
     13          7           0        0.426786    1.355891   -1.684940
     14          6           0        3.928153    4.315943    1.697517
     15          6           0        4.343913    2.963119    2.312276
     16          6           0        3.579070    1.797950    1.742298
     17          6           0        2.529991    1.715743    0.839739
     18          7           0        3.853351    0.465109    2.095231
     19          6           0        2.989542   -0.361552    1.418572
     20          7           0        2.180163    0.374501    0.649194
     21          1           0       -4.996397    1.389116    0.921579
     22          1           0       -5.917767    0.407504    2.092833
     23          1           0       -6.741691    1.637151    1.115947
     24          1           0       -7.199098   -0.636937    0.167226
     25          1           0       -6.260819    0.330031   -0.976790
     26          1           0       -4.999887   -1.741858    0.927519
     27          1           0       -5.486154   -2.096564   -0.721519
     28          1           0       -3.529508    2.760177   -2.544077
     29          1           0       -3.896310    4.431753   -3.023213
     30          1           0       -3.010043    4.110589   -1.520063
     31          1           0       -1.997741    3.628041   -4.397400
     32          1           0       -1.444580    4.912165   -3.322214
     33          1           0       -1.665025    1.671659   -1.197053
     34          1           0        0.928742    3.456042   -4.026230
     35          1           0        2.257142    1.614729   -2.783819
     36          1           0        4.102315    4.329855    0.614647
     37          1           0        2.866877    4.525069    1.878898
     38          1           0        4.511135    5.129009    2.143683
     39          1           0        4.195860    3.002029    3.402135
     40          1           0        5.421577    2.808921    2.150590
     41          1           0        2.005233    2.507576    0.334328
     42          1           0        4.564357    0.165881    2.750619
     43          1           0        2.958053   -1.434900    1.502945
     44          8           0       -0.653309   -1.250535   -1.488529
     45          1           0       -0.857854   -0.795763   -2.330534
     46          1           0       -1.859265   -1.480548   -0.827821
     47          6           0        3.323041   -1.946444   -1.908329
     48          8           0        2.543053   -0.959507   -2.034628
     49          7           0        2.846413   -3.215674   -1.686547
     50          6           0        1.418377   -3.526365   -1.708084
     51          6           0        0.724062   -3.430631   -0.343806
     52          8           0        0.992171   -2.480375    0.472341
     53          7           0       -0.217741   -4.366031   -0.098570
     54          1           0        0.902681   -2.779000   -2.323890
     55          1           0        1.273212   -4.517574   -2.152919
     56          1           0        3.507507   -3.972734   -1.561845
     57          1           0       -0.387526   -5.068660   -0.809803
     58          6           0       -1.156282   -4.314239    1.039410
     59          1           0       -1.734589   -5.242076    1.056096
     60          1           0       -0.602030   -4.232043    1.980121
     61          1           0       -1.837921   -3.463353    0.928485
     62          6           0        4.830078   -1.792662   -2.008707
     63          1           0        5.089253   -1.469880   -3.023768
     64          1           0        5.158205   -1.005311   -1.322106
     65          1           0        5.376090   -2.715323   -1.785822
     66          6           0       -1.687112    0.715354    4.618282
     67          1           0       -1.627927   -0.293432    5.056515
     68          1           0       -2.522731    1.210732    5.130284
     69          6           0       -2.036069    0.638808    3.111494
     70          1           0       -3.017063    0.158688    2.977734
     71          1           0       -2.117134    1.646347    2.691105
     72          8           0       -0.709306    0.334046    1.096882
     73          6           0       -1.040327   -0.115867    2.237218
     74          7           0       -0.536700   -1.295853    2.695645
     75          1           0       -0.803961   -1.660259    3.599371
     76          1           0        0.048612   -1.852927    2.067737
     77          6           0       -0.383333    1.490023    4.904762
     78          1           0       -0.454806    2.519886    4.531326
     79          1           0       -0.184270    1.535990    5.982540
     80          1           0        0.481092    1.015759    4.420719
     81         29           0        0.690492   -0.300989   -0.500800
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0986075      0.0754623      0.0711048
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5105.9521203156 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33600 LenP2D=  121768.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001156    0.000125    0.000031 Ang=   0.13 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48892510     A.U. after   12 cycles
            NFock= 12  Conv=0.38D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33600 LenP2D=  121768.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000019851    0.000018870   -0.000016756
      3        6          -0.000006382   -0.000018556    0.000008149
      4        6           0.000130022   -0.000023131    0.000041183
      5        8          -0.000092874    0.000020628   -0.000064793
      6        8           0.000045418    0.000103606    0.000038891
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000013558    0.000001570   -0.000004256
      9        6           0.000031768    0.000065490    0.000017337
     10        6           0.000007159   -0.000073340    0.000050814
     11        7          -0.000004598   -0.000020831    0.000001556
     12        6          -0.000006869   -0.000031806    0.000000673
     13        7          -0.000033304    0.000005185   -0.000025890
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000001089    0.000006289    0.000016470
     16        6           0.000033787   -0.000021765   -0.000011233
     17        6          -0.000054502   -0.000002481   -0.000033804
     18        7          -0.000002475   -0.000024038    0.000010849
     19        6          -0.000051140   -0.000000344    0.000012526
     20        7           0.000054792    0.000017015   -0.000015427
     21        1          -0.000013552   -0.000008051   -0.000005551
     22        1           0.000001571   -0.000005167   -0.000006341
     23        1          -0.000010215   -0.000005177    0.000010673
     24        1          -0.000006774   -0.000011925   -0.000002559
     25        1           0.000005574   -0.000003059    0.000001161
     26        1          -0.000009660   -0.000000658   -0.000003583
     27        1          -0.000019328    0.000012653   -0.000002967
     28        1          -0.000005897    0.000012131    0.000020435
     29        1          -0.000005002   -0.000003575    0.000000854
     30        1           0.000008181    0.000010012    0.000006395
     31        1          -0.000011838    0.000000185   -0.000006425
     32        1          -0.000006597   -0.000003346    0.000008843
     33        1           0.000034033    0.000018522   -0.000008538
     34        1          -0.000005946    0.000004493    0.000000464
     35        1          -0.000003736   -0.000001691   -0.000012362
     36        1          -0.000003408   -0.000005701   -0.000005548
     37        1           0.000006560   -0.000007459   -0.000000919
     38        1           0.000004380    0.000005280   -0.000005326
     39        1           0.000004333    0.000007680   -0.000005005
     40        1          -0.000004819    0.000005067   -0.000003726
     41        1           0.000000412    0.000000718    0.000013995
     42        1           0.000001862    0.000006821   -0.000011009
     43        1           0.000006788   -0.000008624   -0.000002994
     44        8           0.000141561    0.000123895   -0.000006414
     45        1          -0.000003737   -0.000084271    0.000044086
     46        1          -0.000137549   -0.000071953   -0.000074967
     47        6           0.000062931   -0.000076287    0.000043607
     48        8          -0.000193608    0.000009658   -0.000127244
     49        7           0.000014475    0.000074997    0.000017537
     50        6          -0.000024751   -0.000012887   -0.000031640
     51        6           0.000145076    0.000151391   -0.000008834
     52        8          -0.000037659   -0.000069921   -0.000035219
     53        7          -0.000061721   -0.000104456    0.000000715
     54        1           0.000008009   -0.000019438    0.000002809
     55        1          -0.000002926   -0.000006829   -0.000002616
     56        1          -0.000009631   -0.000008886   -0.000003946
     57        1          -0.000030843    0.000024976    0.000008425
     58        6           0.000004283   -0.000006432    0.000028056
     59        1           0.000016004   -0.000024837   -0.000012073
     60        1          -0.000000912    0.000021622    0.000005073
     61        1          -0.000004645    0.000020418   -0.000002634
     62        6          -0.000019138    0.000013765    0.000004951
     63        1           0.000003124   -0.000002358   -0.000001319
     64        1           0.000004775   -0.000002032   -0.000000066
     65        1           0.000004173    0.000000082    0.000000876
     66        6           0.000022827   -0.000027635   -0.000066829
     67        1           0.000000719    0.000007046    0.000014859
     68        1           0.000009255   -0.000001700   -0.000002053
     69        6          -0.000038710    0.000001221    0.000066157
     70        1          -0.000017445   -0.000005082   -0.000016292
     71        1          -0.000012450   -0.000013474   -0.000004355
     72        8           0.000029247    0.000019866    0.000095303
     73        6           0.000059524   -0.000011887   -0.000013050
     74        7          -0.000010113    0.000057822    0.000002002
     75        1           0.000002877   -0.000005634    0.000016537
     76        1          -0.000012461   -0.000022662   -0.000005988
     77        6           0.000002887    0.000000753   -0.000004576
     78        1          -0.000000406    0.000004916    0.000007292
     79        1          -0.000004065   -0.000000054    0.000007590
     80        1          -0.000000621   -0.000003605   -0.000005526
     81       29           0.000073329    0.000014583    0.000069193
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000193608 RMS     0.000037719

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000186051 RMS     0.000023395
 Search for a local minimum.
 Step number  40 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
                                                     32   33   34   35   36
                                                     37   38   39   40
 DE=  8.09D-07 DEPred=-8.02D-07 R=-1.01D+00
 Trust test=-1.01D+00 RLast= 1.83D-02 DXMaxT set to 1.15D-01
 ITU= -1 -1 -1  0  1  1  1  1  1  1  1  1 -1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00069   0.00080   0.00211   0.00230   0.00231
     Eigenvalues ---    0.00233   0.00246   0.00259   0.00282   0.00307
     Eigenvalues ---    0.00370   0.00486   0.00558   0.00597   0.00716
     Eigenvalues ---    0.00764   0.00827   0.00950   0.01133   0.01169
     Eigenvalues ---    0.01244   0.01386   0.01418   0.01428   0.01592
     Eigenvalues ---    0.01642   0.01777   0.01796   0.01825   0.01907
     Eigenvalues ---    0.01977   0.01988   0.02022   0.02075   0.02212
     Eigenvalues ---    0.02245   0.02264   0.02327   0.02361   0.02487
     Eigenvalues ---    0.02554   0.02741   0.02882   0.03111   0.03214
     Eigenvalues ---    0.03388   0.03570   0.03689   0.03876   0.03926
     Eigenvalues ---    0.04059   0.04093   0.04284   0.04330   0.04481
     Eigenvalues ---    0.04721   0.04749   0.04823   0.04994   0.05191
     Eigenvalues ---    0.05248   0.05304   0.05386   0.05388   0.05402
     Eigenvalues ---    0.05434   0.05450   0.05477   0.05479   0.05490
     Eigenvalues ---    0.05528   0.05532   0.06019   0.06731   0.06776
     Eigenvalues ---    0.06915   0.07299   0.07490   0.07577   0.07660
     Eigenvalues ---    0.08112   0.08386   0.08468   0.08857   0.09315
     Eigenvalues ---    0.09448   0.09521   0.09728   0.09896   0.09970
     Eigenvalues ---    0.10190   0.10389   0.10682   0.11259   0.11905
     Eigenvalues ---    0.12237   0.12322   0.12732   0.12845   0.12935
     Eigenvalues ---    0.13224   0.13520   0.13666   0.14767   0.14975
     Eigenvalues ---    0.15870   0.15906   0.15931   0.15967   0.15977
     Eigenvalues ---    0.15983   0.15994   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16002   0.16005
     Eigenvalues ---    0.16006   0.16008   0.16010   0.16014   0.16017
     Eigenvalues ---    0.16033   0.16040   0.16061   0.16085   0.16099
     Eigenvalues ---    0.16138   0.16276   0.16530   0.16826   0.18956
     Eigenvalues ---    0.20394   0.21687   0.21754   0.21939   0.22043
     Eigenvalues ---    0.22134   0.22258   0.22597   0.22780   0.22892
     Eigenvalues ---    0.23112   0.23221   0.23593   0.24003   0.24354
     Eigenvalues ---    0.24715   0.24821   0.25029   0.25114   0.25726
     Eigenvalues ---    0.26235   0.27315   0.28017   0.28160   0.28223
     Eigenvalues ---    0.28244   0.28288   0.28558   0.29078   0.29925
     Eigenvalues ---    0.30497   0.30761   0.31722   0.31904   0.32312
     Eigenvalues ---    0.33534   0.33602   0.33613   0.33627   0.33635
     Eigenvalues ---    0.33638   0.33647   0.33702   0.33759   0.33888
     Eigenvalues ---    0.33904   0.33934   0.33951   0.33956   0.33977
     Eigenvalues ---    0.33999   0.34012   0.34030   0.34043   0.34050
     Eigenvalues ---    0.34102   0.34110   0.34117   0.34170   0.34179
     Eigenvalues ---    0.34190   0.34249   0.34271   0.34279   0.34308
     Eigenvalues ---    0.34416   0.34507   0.35160   0.35545   0.36277
     Eigenvalues ---    0.36328   0.36390   0.36841   0.39558   0.39644
     Eigenvalues ---    0.42508   0.42639   0.43778   0.45298   0.45432
     Eigenvalues ---    0.45607   0.45619   0.45781   0.45881   0.46097
     Eigenvalues ---    0.49247   0.49409   0.49594   0.49906   0.52742
     Eigenvalues ---    0.53080   0.55168   0.55207   0.55517   0.59350
     Eigenvalues ---    0.72770   0.74582   0.75679   0.802001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    40   39   38   37   36
 RFO step:  Lambda=-6.38853519D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    3.11795   -1.44951   -1.32924    0.48942    0.17138
 Iteration  1 RMS(Cart)=  0.00592410 RMS(Int)=  0.00001283
 Iteration  2 RMS(Cart)=  0.00006173 RMS(Int)=  0.00000278
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000278
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00000   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296  -0.00001   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00001   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00002   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00002   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00003   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00001   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00000   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564  -0.00001   0.00000   0.00000   0.00000   4.71564
    R1        2.91590   0.00001  -0.00007   0.00004  -0.00004   2.91586
    R2        2.07319   0.00002   0.00004   0.00001   0.00005   2.07324
    R3        2.07890  -0.00001  -0.00001   0.00000  -0.00002   2.07889
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    A8        1.91016   0.00002   0.00006   0.00001   0.00007   1.91023
    A9        1.90717   0.00001   0.00004   0.00001   0.00004   1.90721
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   A18        1.84855  -0.00001   0.00015   0.00003   0.00018   1.84873
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   A21        2.14318  -0.00004  -0.00009  -0.00009  -0.00017   2.14301
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   A23        1.99602  -0.00004  -0.00020  -0.00028  -0.00048   1.99554
   A24        1.94463   0.00001   0.00024  -0.00006   0.00018   1.94482
   A25        1.92179  -0.00001  -0.00008  -0.00002  -0.00010   1.92169
   A26        1.93700   0.00001   0.00002   0.00000   0.00002   1.93703
   A27        1.89087   0.00001   0.00008   0.00008   0.00016   1.89103
   A28        1.88251  -0.00002  -0.00019   0.00001  -0.00018   1.88232
   A29        1.88520   0.00000  -0.00008  -0.00001  -0.00009   1.88512
   A30        1.95860   0.00001   0.00010  -0.00002   0.00008   1.95868
   A31        1.90502   0.00001   0.00009   0.00001   0.00010   1.90513
   A32        1.91155   0.00000  -0.00010   0.00001  -0.00009   1.91147
   A33        1.90891  -0.00001  -0.00010  -0.00006  -0.00015   1.90876
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   A35        1.85816   0.00000  -0.00012   0.00005  -0.00007   1.85809
   A36        2.29477   0.00003  -0.00040   0.00012  -0.00028   2.29448
   A37        2.15444  -0.00006   0.00041  -0.00018   0.00024   2.15467
   A38        1.83344   0.00002  -0.00002   0.00005   0.00003   1.83347
   A39        1.90620  -0.00002  -0.00002  -0.00004  -0.00006   1.90613
   A40        2.25498   0.00001  -0.00009   0.00006  -0.00003   2.25495
   A41        2.12033   0.00001   0.00017  -0.00004   0.00013   2.12047
   A42        1.90042   0.00000   0.00013  -0.00004   0.00009   1.90051
   A43        2.18943   0.00001   0.00014   0.00002   0.00016   2.18959
   A44        2.19316  -0.00001  -0.00028   0.00001  -0.00026   2.19290
   A45        1.90732   0.00000  -0.00012   0.00002  -0.00010   1.90722
   A46        2.18701  -0.00001   0.00000   0.00006   0.00006   2.18707
   A47        2.18836   0.00001   0.00008  -0.00008   0.00000   2.18836
   A48        1.87735   0.00000   0.00003   0.00001   0.00004   1.87740
   A49        2.11842  -0.00002   0.00023   0.00007   0.00029   2.11871
   A50        2.27545   0.00002  -0.00034  -0.00024  -0.00057   2.27488
   A51        1.94085   0.00000  -0.00013   0.00005  -0.00008   1.94077
   A52        1.94121   0.00001  -0.00008   0.00004  -0.00004   1.94117
   A53        1.92311   0.00000   0.00001  -0.00002  -0.00002   1.92309
   A54        1.89071   0.00000   0.00009  -0.00003   0.00005   1.89076
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   A56        1.88187   0.00000   0.00010   0.00000   0.00010   1.88197
   A57        1.97223   0.00002  -0.00003   0.00005   0.00002   1.97225
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   A59        1.90513  -0.00001  -0.00002  -0.00001  -0.00003   1.90510
   A60        1.91120  -0.00002   0.00001  -0.00005  -0.00004   1.91116
   A61        1.91063  -0.00001   0.00007  -0.00004   0.00003   1.91066
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   A145       1.55076   0.00003   0.00020   0.00014   0.00034   1.55110
   A146       1.52994  -0.00001   0.00153   0.00047   0.00198   1.53192
   A147       1.64382   0.00003  -0.00111  -0.00014  -0.00124   1.64258
   A148       1.41797  -0.00004   0.00116   0.00015   0.00132   1.41929
   A149       1.64137   0.00001   0.00065   0.00062   0.00126   1.64263
   A150       1.48712   0.00000   0.00240   0.00071   0.00310   1.49022
   A151       1.61797   0.00002   0.00140   0.00143   0.00283   1.62080
   A152       3.17647   0.00002  -0.00079  -0.00046  -0.00126   3.17521
   A153       3.27693  -0.00001  -0.00088  -0.00005  -0.00092   3.27601
   A154       3.19891  -0.00001  -0.00402  -0.00209  -0.00611   3.19280
   A155       3.21246  -0.00002   0.00091  -0.00026   0.00066   3.21312
   A156       3.28810  -0.00001   0.00012   0.00058   0.00070   3.28880
   A157       3.28639   0.00004  -0.00054   0.00044  -0.00010   3.28628
    D1        1.07268  -0.00001  -0.00021   0.00005  -0.00016   1.07252
    D2       -3.09393   0.00000  -0.00017   0.00007  -0.00009  -3.09402
    D3       -1.05084   0.00000  -0.00009   0.00009   0.00000  -1.05084
    D4       -1.03435   0.00000  -0.00014   0.00004  -0.00010  -1.03444
    D5        1.08223   0.00000  -0.00010   0.00006  -0.00003   1.08220
    D6        3.12532   0.00001  -0.00002   0.00008   0.00006   3.12538
    D7       -3.12242  -0.00001  -0.00023   0.00004  -0.00019  -3.12262
    D8       -1.00584   0.00000  -0.00019   0.00006  -0.00013  -1.00597
    D9        1.03725   0.00000  -0.00011   0.00007  -0.00004   1.03721
   D10       -1.23659   0.00002   0.00081   0.00022   0.00103  -1.23556
   D11        0.90919   0.00000   0.00114   0.00014   0.00127   0.91046
   D12        2.95553   0.00001   0.00129   0.00019   0.00148   2.95701
   D13        2.92068   0.00001   0.00073   0.00022   0.00094   2.92162
   D14       -1.21673   0.00000   0.00105   0.00013   0.00119  -1.21554
   D15        0.82962   0.00001   0.00121   0.00019   0.00140   0.83101
   D16        0.89061   0.00000   0.00077   0.00019   0.00096   0.89156
   D17        3.03639  -0.00001   0.00110   0.00010   0.00120   3.03759
   D18       -1.20045   0.00000   0.00125   0.00016   0.00141  -1.19904
   D19       -0.26446  -0.00001  -0.00376  -0.00154  -0.00530  -0.26975
   D20        2.90421  -0.00001  -0.00365  -0.00127  -0.00492   2.89930
   D21       -2.44000   0.00000  -0.00412  -0.00147  -0.00559  -2.44559
   D22        0.72868   0.00000  -0.00402  -0.00120  -0.00521   0.72346
   D23        1.86361   0.00001  -0.00433  -0.00150  -0.00583   1.85778
   D24       -1.25091   0.00001  -0.00422  -0.00123  -0.00545  -1.25636
   D25       -2.83055  -0.00002   0.00042  -0.00045  -0.00002  -2.83058
   D26        0.28140  -0.00001   0.00031  -0.00074  -0.00043   0.28097
   D27        3.01743   0.00001  -0.00090   0.00011  -0.00080   3.01663
   D28       -0.09749   0.00001  -0.00080   0.00037  -0.00043  -0.09792
   D29       -0.66252   0.00003   0.00279   0.00189   0.00468  -0.65784
   D30       -0.54860   0.00002   0.00522   0.00210   0.00731  -0.54129
   D31        1.65735  -0.00001   0.00292   0.00132   0.00424   1.66160
   D32       -0.98935   0.00001   0.00020   0.00056   0.00076  -0.98859
   D33        1.12965   0.00001   0.00021   0.00048   0.00069   1.13035
   D34       -3.12550   0.00001   0.00006   0.00055   0.00062  -3.12488
   D35       -3.08786   0.00000   0.00000   0.00051   0.00051  -3.08735
   D36       -0.96885   0.00000   0.00001   0.00043   0.00044  -0.96842
   D37        1.05918   0.00000  -0.00014   0.00050   0.00036   1.05954
   D38        1.10883   0.00000   0.00014   0.00053   0.00067   1.10950
   D39       -3.05535   0.00000   0.00014   0.00045   0.00060  -3.05475
   D40       -1.02732   0.00000   0.00000   0.00052   0.00052  -1.02680
   D41        0.09677   0.00000  -0.00307  -0.00152  -0.00459   0.09219
   D42       -3.08574   0.00000  -0.00348  -0.00179  -0.00527  -3.09101
   D43       -2.02000  -0.00001  -0.00319  -0.00148  -0.00466  -2.02467
   D44        1.08067  -0.00001  -0.00360  -0.00175  -0.00534   1.07533
   D45        2.22880   0.00000  -0.00306  -0.00150  -0.00456   2.22424
   D46       -0.95371   0.00000  -0.00347  -0.00177  -0.00524  -0.95895
   D47        3.10477  -0.00001  -0.00060  -0.00005  -0.00065   3.10412
   D48        0.02574   0.00001  -0.00170   0.00025  -0.00145   0.02428
   D49       -0.00147  -0.00001  -0.00026   0.00019  -0.00006  -0.00154
   D50       -3.08050   0.00001  -0.00136   0.00049  -0.00087  -3.08137
   D51       -3.10309   0.00001   0.00057   0.00014   0.00070  -3.10239
   D52        0.01937   0.00000  -0.00004   0.00017   0.00013   0.01950
   D53        0.00676   0.00001   0.00024  -0.00007   0.00017   0.00693
   D54        3.12922   0.00000  -0.00037  -0.00004  -0.00041   3.12882
   D55       -0.00444   0.00001   0.00019  -0.00025  -0.00006  -0.00450
   D56       -2.99661   0.00000   0.00068   0.00077   0.00144  -2.99517
   D57        3.08031  -0.00001   0.00118  -0.00052   0.00066   3.08097
   D58        0.08813  -0.00002   0.00167   0.00050   0.00217   0.09030
   D59       -0.00984   0.00000  -0.00013  -0.00009  -0.00021  -0.01006
   D60        3.09899  -0.00001  -0.00129  -0.00013  -0.00142   3.09757
   D61       -3.13225   0.00000   0.00047  -0.00011   0.00036  -3.13190
   D62       -0.02342   0.00000  -0.00069  -0.00016  -0.00085  -0.02427
   D63        0.00873   0.00000  -0.00003   0.00020   0.00017   0.00890
   D64        2.98271   0.00001  -0.00051  -0.00090  -0.00141   2.98130
   D65       -3.10008   0.00000   0.00113   0.00025   0.00138  -3.09870
   D66       -0.12609   0.00001   0.00066  -0.00086  -0.00020  -0.12629
   D67       -2.16914   0.00000  -0.00227   0.00035  -0.00191  -2.17105
   D68        1.01943   0.00000  -0.00049   0.00125   0.00075   1.02018
   D69        2.66275   0.00003  -0.00160   0.00111  -0.00049   2.66227
   D70       -0.62363  -0.00001  -0.00105   0.00067  -0.00038  -0.62401
   D71        1.15984  -0.00001  -0.00171   0.00160  -0.00010   1.15974
   D72       -1.93478  -0.00001   0.00007   0.00249   0.00256  -1.93223
   D73       -0.29145   0.00002  -0.00104   0.00236   0.00132  -0.29014
   D74        2.70534  -0.00002  -0.00050   0.00192   0.00142   2.70677
   D75       -1.05332   0.00000   0.00062  -0.00030   0.00033  -1.05299
   D76        3.09944   0.00000   0.00064  -0.00030   0.00034   3.09978
   D77        1.07702   0.00000   0.00067  -0.00032   0.00036   1.07737
   D78        1.05558   0.00000   0.00059  -0.00028   0.00031   1.05589
   D79       -1.07485   0.00000   0.00061  -0.00028   0.00033  -1.07452
   D80       -3.09727   0.00000   0.00064  -0.00030   0.00034  -3.09693
   D81        3.14146   0.00000   0.00067  -0.00027   0.00040  -3.14132
   D82        1.01104   0.00000   0.00069  -0.00027   0.00042   1.01145
   D83       -1.01139   0.00000   0.00072  -0.00029   0.00043  -1.01096
   D84       -0.07800   0.00000   0.00110   0.00094   0.00204  -0.07596
   D85        3.06938  -0.00001   0.00133   0.00083   0.00215   3.07153
   D86        2.04852   0.00000   0.00108   0.00099   0.00206   2.05058
   D87       -1.08729   0.00000   0.00131   0.00087   0.00218  -1.08511
   D88       -2.20525  -0.00001   0.00110   0.00094   0.00204  -2.20321
   D89        0.94213  -0.00001   0.00133   0.00083   0.00215   0.94428
   D90       -3.13829   0.00001  -0.00004   0.00005   0.00001  -3.13828
   D91       -0.01122   0.00000   0.00038  -0.00026   0.00012  -0.01109
   D92       -0.00174   0.00001  -0.00024   0.00015  -0.00009  -0.00183
   D93        3.12534   0.00000   0.00018  -0.00016   0.00002   3.12536
   D94        3.13663  -0.00001   0.00001   0.00005   0.00006   3.13669
   D95        0.00751   0.00000  -0.00097   0.00011  -0.00085   0.00666
   D96       -0.00056  -0.00001   0.00019  -0.00004   0.00015  -0.00041
   D97       -3.12968  -0.00001  -0.00079   0.00003  -0.00077  -3.13044
   D98        0.00345  -0.00001   0.00021  -0.00021   0.00000   0.00345
   D99        3.10209   0.00000  -0.00028   0.00011  -0.00016   3.10193
   D100      -3.12496   0.00000  -0.00017   0.00007  -0.00010  -3.12506
   D101      -0.02632   0.00001  -0.00066   0.00040  -0.00026  -0.02658
   D102       0.00276   0.00000  -0.00007  -0.00009  -0.00016   0.00260
   D103      -3.12548   0.00000   0.00081  -0.00007   0.00074  -3.12474
   D104       3.13185   0.00000   0.00092  -0.00015   0.00076   3.13261
   D105       0.00361   0.00000   0.00179  -0.00013   0.00166   0.00527
   D106      -0.00377   0.00001  -0.00008   0.00018   0.00010  -0.00368
   D107      -3.10212   0.00000   0.00043  -0.00014   0.00029  -3.10183
   D108       3.12451   0.00001  -0.00096   0.00016  -0.00080   3.12371
   D109       0.02616   0.00000  -0.00045  -0.00016  -0.00060   0.02555
   D110       0.33693  -0.00002   0.00366   0.00015   0.00380   0.34073
   D111      -3.07887  -0.00001  -0.00879  -0.00548  -0.01428  -3.09314
   D112       1.84320   0.00000   0.00114  -0.00113   0.00001   1.84321
   D113      -2.95117  -0.00001   0.00354  -0.00043   0.00310  -2.94807
   D114      -1.33233   0.00001   0.00489   0.00098   0.00588  -1.32646
   D115      -2.85573  -0.00001   0.00307   0.00052   0.00359  -2.85214
   D116       0.01167   0.00000  -0.00938  -0.00511  -0.01449  -0.00282
   D117      -1.34946   0.00001   0.00056  -0.00076  -0.00020  -1.34966
   D118       0.13936   0.00000   0.00295  -0.00006   0.00289   0.14225
   D119       1.75820   0.00002   0.00431   0.00136   0.00566   1.76386
   D120       0.39807  -0.00001  -0.00250  -0.00092  -0.00343   0.39464
   D121      -1.84318  -0.00003  -0.00113  -0.00020  -0.00135  -1.84453
   D122       0.25726   0.00002  -0.00306  -0.00190  -0.00496   0.25229
   D123      -2.61350   0.00001   0.00927   0.00367   0.01294  -2.60057
   D124      -1.26810  -0.00001  -0.00046  -0.00069  -0.00116  -1.26925
   D125      -2.74269   0.00000  -0.00318  -0.00144  -0.00462  -2.74730
   D126       1.93275  -0.00001  -0.00457  -0.00281  -0.00738   1.92537
   D127      -1.90001   0.00001  -0.00091  -0.00095  -0.00186  -1.90187
   D128       1.51242   0.00000   0.01141   0.00462   0.01604   1.52845
   D129       2.85782  -0.00001   0.00168   0.00026   0.00194   2.85977
   D130       1.38324   0.00000  -0.00104  -0.00049  -0.00152   1.38172
   D131      -0.22451  -0.00002  -0.00243  -0.00185  -0.00428  -0.22879
   D132       0.88850   0.00002  -0.00169   0.00026  -0.00144   0.88707
   D133      -2.26484   0.00001  -0.00142   0.00016  -0.00126  -2.26610
   D134       0.10265  -0.00001   0.00166  -0.00052   0.00113   0.10379
   D135      -3.10781  -0.00002   0.00066  -0.00076  -0.00010  -3.10790
   D136      -3.02776   0.00000   0.00140  -0.00042   0.00097  -3.02680
   D137       0.04496  -0.00001   0.00040  -0.00066  -0.00026   0.04470
   D138      -1.12286   0.00000   0.00398   0.00185   0.00583  -1.11702
   D139       0.91892   0.00000   0.00385   0.00180   0.00565   0.92458
   D140       3.04765   0.00000   0.00401   0.00176   0.00578   3.05343
   D141       2.00753   0.00000   0.00425   0.00175   0.00600   2.01353
   D142      -2.23387   0.00000   0.00412   0.00170   0.00582  -2.22805
   D143      -0.10514   0.00000   0.00428   0.00166   0.00594  -0.09920
   D144       3.06554  -0.00002  -0.00143  -0.00035  -0.00178   3.06377
   D145       1.33303   0.00002  -0.00067  -0.00034  -0.00101   1.33202
   D146      -1.63767   0.00003  -0.00212  -0.00068  -0.00279  -1.64047
   D147      -0.22687  -0.00001  -0.00063  -0.00045  -0.00108  -0.22795
   D148      -1.59850  -0.00002  -0.00376  -0.00105  -0.00481  -1.60330
   D149       0.42719  -0.00002  -0.00461  -0.00093  -0.00555   0.42164
   D150       2.50175  -0.00001  -0.00427  -0.00095  -0.00522   2.49653
   D151       1.61182  -0.00001  -0.00275  -0.00082  -0.00357   1.60825
   D152      -2.64568  -0.00001  -0.00361  -0.00070  -0.00431  -2.65000
   D153      -0.57112   0.00000  -0.00326  -0.00072  -0.00399  -0.57510
   D154       0.71530   0.00000   0.00188   0.00169   0.00357   0.71887
   D155      -2.47872   0.00000   0.00162   0.00169   0.00331  -2.47541
   D156      -1.35725   0.00000   0.00248   0.00167   0.00415  -1.35310
   D157       1.73191   0.00000   0.00222   0.00167   0.00389   1.73580
   D158       2.88143  -0.00001   0.00259   0.00163   0.00422   2.88565
   D159      -0.31260   0.00000   0.00234   0.00163   0.00396  -0.30863
   D160       0.96688   0.00002  -0.00053  -0.00069  -0.00123   0.96566
   D161      -2.11840   0.00002  -0.00027  -0.00069  -0.00097  -2.11937
   D162       0.02183   0.00001   0.00077  -0.00040   0.00037   0.02221
   D163      -2.94942   0.00000   0.00060  -0.00027   0.00033  -2.94909
   D164       3.10997   0.00001   0.00051  -0.00041   0.00010   3.11007
   D165       0.13872   0.00000   0.00034  -0.00028   0.00006   0.13878
   D166      -2.58168   0.00000   0.00186   0.00115   0.00300  -2.57868
   D167       0.53757   0.00000  -0.00014   0.00029   0.00016   0.53774
   D168      -1.12034  -0.00003   0.00149   0.00056   0.00205  -1.11829
   D169       2.17257   0.00001   0.00035   0.00070   0.00106   2.17363
   D170      -3.04013  -0.00002   0.00151   0.00089   0.00240  -3.03773
   D171      -0.96851  -0.00002   0.00149   0.00080   0.00229  -0.96622
   D172       1.15357   0.00000   0.00129   0.00075   0.00203   1.15560
   D173       0.27069  -0.00003   0.00136   0.00102   0.00238   0.27307
   D174       2.34231  -0.00002   0.00135   0.00092   0.00227   2.34458
   D175      -1.81879  -0.00001   0.00114   0.00087   0.00201  -1.81678
   D176       1.06766   0.00000  -0.00055  -0.00063  -0.00117   1.06648
   D177       3.11702   0.00000  -0.00043  -0.00062  -0.00105   3.11597
   D178      -1.05643   0.00000  -0.00053  -0.00068  -0.00121  -1.05763
   D179      -0.93929   0.00000  -0.00042  -0.00064  -0.00107  -0.94036
   D180       1.11008   0.00000  -0.00031  -0.00064  -0.00094   1.10913
   D181      -3.06337   0.00000  -0.00041  -0.00069  -0.00110  -3.06447
   D182      -3.05094   0.00000  -0.00033  -0.00079  -0.00112  -3.05206
   D183      -1.00158   0.00000  -0.00021  -0.00079  -0.00100  -1.00257
   D184       1.10816   0.00000  -0.00031  -0.00084  -0.00115   1.10701
   D185      -3.07601   0.00001   0.00117  -0.00002   0.00114  -3.07487
   D186      -0.98762   0.00000   0.00101   0.00001   0.00103  -0.98659
   D187       1.11245   0.00001   0.00099   0.00004   0.00103   1.11348
   D188      -1.06176   0.00000   0.00116   0.00001   0.00117  -1.06059
   D189       1.02663   0.00000   0.00101   0.00005   0.00105   1.02769
   D190       3.12670   0.00000   0.00099   0.00007   0.00106   3.12776
   D191       1.03475   0.00000   0.00103   0.00011   0.00114   1.03588
   D192       3.12314   0.00000   0.00088   0.00014   0.00102   3.12416
   D193      -1.05997   0.00000   0.00085   0.00017   0.00102  -1.05895
   D194      -2.40876   0.00000  -0.00085  -0.00041  -0.00126  -2.41002
   D195       0.75637  -0.00001  -0.00126  -0.00016  -0.00142   0.75496
   D196       1.72562  -0.00001  -0.00093  -0.00044  -0.00136   1.72425
   D197      -1.39243  -0.00002  -0.00133  -0.00019  -0.00152  -1.39395
   D198      -0.26467   0.00000  -0.00108  -0.00042  -0.00149  -0.26616
   D199       2.90047   0.00000  -0.00148  -0.00016  -0.00165   2.89882
   D200       3.10193   0.00000   0.00219   0.00116   0.00334   3.10527
   D201      -0.06376   0.00000   0.00260   0.00090   0.00350  -0.06026
   D202      -3.04427   0.00003  -0.00056  -0.00101  -0.00157  -3.04584
   D203      -1.32142  -0.00002  -0.00145  -0.00113  -0.00258  -1.32401
   D204       1.64816  -0.00002   0.00005  -0.00076  -0.00071   1.64745
   D205       0.22737   0.00002  -0.00124  -0.00103  -0.00226   0.22511
   D206      -0.01480   0.00000  -0.00069  -0.00007  -0.00076  -0.01556
   D207       3.02422   0.00001   0.00011   0.00001   0.00012   3.02434
   D208      -3.13280  -0.00001  -0.00110   0.00018  -0.00092  -3.13372
   D209      -0.09378   0.00001  -0.00030   0.00026  -0.00004  -0.09382
         Item               Value     Threshold  Converged?
 Maximum Force            0.000186     0.000450     YES
 RMS     Force            0.000024     0.000300     YES
 Maximum Displacement     0.024217     0.001800     NO 
 RMS     Displacement     0.005949     0.001200     NO 
 Predicted change in Energy=-2.573233D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.951028    0.880847    1.088066
      2          6           0       -6.219006   -0.169598   -0.009947
      3          6           0       -5.155505   -1.283567   -0.063321
      4          6           0       -3.797510   -0.830205   -0.588755
      5          8           0       -3.605146    0.245987   -1.207489
      6          8           0       -2.808181   -1.727789   -0.350669
      7          6           0       -3.137787    3.770616   -2.580451
      8          6           0       -1.805756    3.858805   -3.357366
      9          6           0       -0.758465    2.933936   -2.798352
     10          6           0       -0.818899    1.977711   -1.797915
     11          7           0        0.559440    2.866907   -3.288982
     12          6           0        1.242094    1.893258   -2.599375
     13          7           0        0.429629    1.346107   -1.686606
     14          6           0        3.927458    4.320607    1.682844
     15          6           0        4.347953    2.969650    2.298550
     16          6           0        3.582737    1.802097    1.733982
     17          6           0        2.531475    1.716255    0.834288
     18          7           0        3.859003    0.470636    2.090327
     19          6           0        2.994350   -0.358864    1.418247
     20          7           0        2.182366    0.374105    0.648655
     21          1           0       -4.995888    1.390773    0.911052
     22          1           0       -5.920352    0.413674    2.083569
     23          1           0       -6.740932    1.642458    1.102775
     24          1           0       -7.201350   -0.633207    0.158966
     25          1           0       -6.260050    0.329375   -0.986273
     26          1           0       -5.005509   -1.741043    0.924002
     27          1           0       -5.489407   -2.097073   -0.725566
     28          1           0       -3.524099    2.745088   -2.563095
     29          1           0       -3.890489    4.414936   -3.048883
     30          1           0       -3.009202    4.099103   -1.541734
     31          1           0       -1.986738    3.609041   -4.414245
     32          1           0       -1.438137    4.896338   -3.340556
     33          1           0       -1.661573    1.668853   -1.200558
     34          1           0        0.935760    3.431590   -4.039938
     35          1           0        2.260264    1.594527   -2.787475
     36          1           0        4.096911    4.332486    0.599208
     37          1           0        2.866669    4.528455    1.868431
     38          1           0        4.511199    5.135437    2.124758
     39          1           0        4.204268    3.010409    3.388926
     40          1           0        5.425215    2.816945    2.132789
     41          1           0        2.004817    2.506083    0.327741
     42          1           0        4.572293    0.173932    2.744383
     43          1           0        2.963634   -1.431897    1.506515
     44          8           0       -0.653836   -1.256612   -1.482017
     45          1           0       -0.858977   -0.801565   -2.323745
     46          1           0       -1.859898   -1.484233   -0.821492
     47          6           0        3.324998   -1.955775   -1.901560
     48          8           0        2.547174   -0.968386   -2.036622
     49          7           0        2.845538   -3.222332   -1.669292
     50          6           0        1.416967   -3.530272   -1.690433
     51          6           0        0.721902   -3.427565   -0.327088
     52          8           0        0.988805   -2.471945    0.483655
     53          7           0       -0.219049   -4.362074   -0.076546
     54          1           0        0.903261   -2.783876   -2.309067
     55          1           0        1.269604   -4.522805   -2.131590
     56          1           0        3.505039   -3.979653   -1.537921
     57          1           0       -0.387684   -5.069133   -0.783684
     58          6           0       -1.158410   -4.304531    1.060583
     59          1           0       -1.733995   -5.233906    1.083840
     60          1           0       -0.604766   -4.213831    2.000835
     61          1           0       -1.842197   -3.456230    0.943090
     62          6           0        4.832463   -1.806210   -2.002119
     63          1           0        5.092389   -1.486716   -3.018006
     64          1           0        5.162744   -1.017845   -1.317655
     65          1           0        5.376153   -2.729640   -1.776771
     66          6           0       -1.697220    0.740419    4.615647
     67          1           0       -1.641085   -0.266696    5.058085
     68          1           0       -2.533333    1.239329    5.123414
     69          6           0       -2.042366    0.658447    3.108208
     70          1           0       -3.023334    0.178561    2.973622
     71          1           0       -2.121445    1.664537    2.683952
     72          8           0       -0.711526    0.344289    1.097575
     73          6           0       -1.044888   -0.100220    2.239323
     74          7           0       -0.542106   -1.278034    2.704456
     75          1           0       -0.810654   -1.637722    3.609678
     76          1           0        0.044476   -1.837959    2.080430
     77          6           0       -0.392794    1.513868    4.902348
     78          1           0       -0.461820    2.542672    4.525610
     79          1           0       -0.195884    1.562948    5.980399
     80          1           0        0.471882    1.036710    4.421638
     81         29           0        0.690123   -0.305139   -0.495567
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0986829      0.0754065      0.0711098
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5105.9872660177 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33596 LenP2D=  121768.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.002348    0.000460    0.000258 Ang=   0.28 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48892408     A.U. after   16 cycles
            NFock= 16  Conv=0.27D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33596 LenP2D=  121768.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000010859    0.000028212   -0.000026996
      3        6          -0.000004856   -0.000022453    0.000007740
      4        6           0.000112116   -0.000082375    0.000013078
      5        8          -0.000085866    0.000074212   -0.000038245
      6        8           0.000030517    0.000105196    0.000041341
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000023804   -0.000035074   -0.000023560
      9        6           0.000124928    0.000102574    0.000056881
     10        6          -0.000039266   -0.000129491    0.000074404
     11        7          -0.000068415    0.000003249   -0.000033722
     12        6           0.000011671   -0.000021900   -0.000028442
     13        7          -0.000019287   -0.000007977   -0.000045830
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000006989   -0.000002575    0.000017415
     16        6           0.000057407   -0.000064473   -0.000004532
     17        6          -0.000082347    0.000011858   -0.000028598
     18        7          -0.000032989    0.000025360   -0.000032405
     19        6          -0.000017668   -0.000012428    0.000050469
     20        7           0.000069425    0.000001297    0.000047509
     21        1          -0.000007617   -0.000009603   -0.000008787
     22        1           0.000007721    0.000001103   -0.000006426
     23        1          -0.000009077   -0.000002614    0.000008048
     24        1          -0.000005548   -0.000010533   -0.000000480
     25        1           0.000005413   -0.000004474    0.000003570
     26        1          -0.000005274   -0.000001795    0.000003744
     27        1          -0.000019994    0.000015561    0.000005542
     28        1          -0.000006789    0.000010227    0.000003726
     29        1           0.000001308    0.000002150    0.000003722
     30        1           0.000003680    0.000003349    0.000003989
     31        1          -0.000003456    0.000003485   -0.000000133
     32        1          -0.000009237    0.000004924    0.000004329
     33        1           0.000038123    0.000039762   -0.000023940
     34        1           0.000008938   -0.000002088    0.000005064
     35        1          -0.000010218    0.000004182    0.000012071
     36        1          -0.000000188   -0.000010696   -0.000005787
     37        1           0.000009995   -0.000013232   -0.000001902
     38        1           0.000005725    0.000001894   -0.000001704
     39        1           0.000004568    0.000004738   -0.000005097
     40        1          -0.000004207    0.000005797   -0.000006270
     41        1           0.000008645    0.000000814    0.000017024
     42        1           0.000012350    0.000001491    0.000007563
     43        1          -0.000002669   -0.000004332   -0.000017043
     44        8           0.000165444    0.000062922    0.000047447
     45        1           0.000011295   -0.000061852    0.000005579
     46        1          -0.000112196   -0.000058593   -0.000087257
     47        6           0.000051734   -0.000056707    0.000006660
     48        8          -0.000192713    0.000063912   -0.000083043
     49        7          -0.000019702    0.000032574    0.000019274
     50        6          -0.000000360   -0.000012481    0.000001922
     51        6           0.000096524    0.000066932    0.000021694
     52        8          -0.000009052   -0.000045409   -0.000095820
     53        7          -0.000030916   -0.000053629   -0.000002555
     54        1           0.000010541   -0.000002477   -0.000018817
     55        1          -0.000005321   -0.000003102   -0.000006810
     56        1          -0.000005184   -0.000007415   -0.000021873
     57        1          -0.000027825    0.000034315    0.000018014
     58        6          -0.000034323   -0.000010854    0.000026324
     59        1           0.000028673   -0.000030028   -0.000014090
     60        1          -0.000001210    0.000030741    0.000007722
     61        1          -0.000001375    0.000023431   -0.000010342
     62        6          -0.000026523    0.000009759    0.000012215
     63        1           0.000000880    0.000003512    0.000000025
     64        1           0.000009666   -0.000004073    0.000001530
     65        1           0.000005757    0.000001386    0.000007202
     66        6           0.000044043   -0.000028189   -0.000106450
     67        1          -0.000002274    0.000013120    0.000014623
     68        1           0.000000893    0.000002179   -0.000000670
     69        6          -0.000084271    0.000004989    0.000096435
     70        1          -0.000002714   -0.000011822   -0.000013332
     71        1          -0.000003428   -0.000006958   -0.000018133
     72        8           0.000022240    0.000072673    0.000071411
     73        6           0.000054420   -0.000066167    0.000007310
     74        7          -0.000012752    0.000048121   -0.000025858
     75        1          -0.000002639    0.000016685   -0.000000762
     76        1           0.000000063   -0.000024411    0.000016225
     77        6          -0.000001195    0.000002428    0.000038266
     78        1          -0.000001643   -0.000007685   -0.000002906
     79        1          -0.000002931   -0.000001958    0.000000436
     80        1           0.000000719   -0.000001303   -0.000005244
     81       29           0.000054447   -0.000020671    0.000027437
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000192713 RMS     0.000038893

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000173608 RMS     0.000024174
 Search for a local minimum.
 Step number  41 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
                                                     32   33   34   35   36
                                                     37   38   39   40   41
 DE=  1.03D-06 DEPred=-2.57D-06 R=-3.99D-01
 Trust test=-3.99D-01 RLast= 5.60D-02 DXMaxT set to 5.75D-02
 ITU= -1 -1 -1 -1  0  1  1  1  1  1  1  1  1 -1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0 -1  0 -1  1
 ITU=  0
     Eigenvalues ---    0.00068   0.00072   0.00214   0.00220   0.00231
     Eigenvalues ---    0.00231   0.00234   0.00246   0.00283   0.00308
     Eigenvalues ---    0.00367   0.00483   0.00558   0.00584   0.00714
     Eigenvalues ---    0.00763   0.00828   0.00953   0.01134   0.01165
     Eigenvalues ---    0.01239   0.01387   0.01407   0.01428   0.01581
     Eigenvalues ---    0.01635   0.01771   0.01800   0.01828   0.01911
     Eigenvalues ---    0.01981   0.01987   0.02025   0.02097   0.02208
     Eigenvalues ---    0.02235   0.02267   0.02322   0.02351   0.02480
     Eigenvalues ---    0.02578   0.02735   0.02884   0.03083   0.03243
     Eigenvalues ---    0.03402   0.03581   0.03693   0.03884   0.03920
     Eigenvalues ---    0.04048   0.04100   0.04280   0.04346   0.04509
     Eigenvalues ---    0.04723   0.04748   0.04818   0.05080   0.05163
     Eigenvalues ---    0.05246   0.05319   0.05386   0.05388   0.05411
     Eigenvalues ---    0.05433   0.05452   0.05472   0.05480   0.05486
     Eigenvalues ---    0.05528   0.05535   0.05989   0.06574   0.06786
     Eigenvalues ---    0.06928   0.07305   0.07489   0.07559   0.07640
     Eigenvalues ---    0.07846   0.08375   0.08465   0.08818   0.09307
     Eigenvalues ---    0.09437   0.09509   0.09751   0.09903   0.09964
     Eigenvalues ---    0.10286   0.10430   0.10719   0.11188   0.11951
     Eigenvalues ---    0.12225   0.12317   0.12725   0.12845   0.12935
     Eigenvalues ---    0.13230   0.13511   0.13645   0.14801   0.14919
     Eigenvalues ---    0.15849   0.15883   0.15940   0.15967   0.15979
     Eigenvalues ---    0.15983   0.15994   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16005
     Eigenvalues ---    0.16005   0.16007   0.16010   0.16011   0.16016
     Eigenvalues ---    0.16031   0.16038   0.16063   0.16089   0.16110
     Eigenvalues ---    0.16193   0.16274   0.16445   0.16836   0.18791
     Eigenvalues ---    0.20428   0.21620   0.21708   0.21886   0.21992
     Eigenvalues ---    0.22124   0.22269   0.22662   0.22838   0.22892
     Eigenvalues ---    0.23066   0.23215   0.23656   0.23945   0.24278
     Eigenvalues ---    0.24741   0.24851   0.25053   0.25105   0.25739
     Eigenvalues ---    0.26000   0.27166   0.27893   0.28163   0.28221
     Eigenvalues ---    0.28235   0.28302   0.28521   0.28651   0.29801
     Eigenvalues ---    0.30217   0.30760   0.31675   0.31766   0.32098
     Eigenvalues ---    0.33541   0.33602   0.33615   0.33627   0.33635
     Eigenvalues ---    0.33638   0.33644   0.33702   0.33754   0.33861
     Eigenvalues ---    0.33903   0.33934   0.33952   0.33969   0.33981
     Eigenvalues ---    0.33982   0.34012   0.34029   0.34037   0.34050
     Eigenvalues ---    0.34081   0.34110   0.34118   0.34164   0.34178
     Eigenvalues ---    0.34184   0.34207   0.34259   0.34276   0.34288
     Eigenvalues ---    0.34413   0.34501   0.35220   0.35451   0.36274
     Eigenvalues ---    0.36331   0.36388   0.36627   0.39557   0.39784
     Eigenvalues ---    0.42555   0.42675   0.43549   0.45298   0.45431
     Eigenvalues ---    0.45604   0.45619   0.45687   0.45888   0.46023
     Eigenvalues ---    0.49244   0.49428   0.49535   0.49907   0.52244
     Eigenvalues ---    0.53049   0.55156   0.55203   0.55516   0.56776
     Eigenvalues ---    0.72500   0.74501   0.75899   0.801181000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    41   40   39   38   37
 RFO step:  Lambda=-6.63247420D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.76293   -0.69532   -0.33046   -0.16417    0.42702
 Iteration  1 RMS(Cart)=  0.00571194 RMS(Int)=  0.00000935
 Iteration  2 RMS(Cart)=  0.00003756 RMS(Int)=  0.00000216
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000216
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00001   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00000   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00001   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00001   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00002   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00000   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00002   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248  -0.00003   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00000   0.00000   0.00000   0.00000   4.71564
    R1        2.91586   0.00001   0.00000   0.00001   0.00001   2.91588
    R2        2.07324   0.00001   0.00006   0.00000   0.00006   2.07330
    R3        2.07889   0.00000  -0.00002   0.00000  -0.00002   2.07887
    R4        2.07372   0.00000   0.00000   0.00000   0.00000   2.07372
    R5        2.91215  -0.00001   0.00001   0.00001   0.00002   2.91217
    R6        2.07738  -0.00001  -0.00003   0.00000  -0.00004   2.07734
    R7        2.07343   0.00000   0.00000   0.00000  -0.00001   2.07342
    R8        2.88192  -0.00003  -0.00010  -0.00003  -0.00013   2.88179
    R9        2.07577   0.00000  -0.00005   0.00001  -0.00005   2.07572
   R10        2.08029   0.00000   0.00004  -0.00001   0.00003   2.08032
   R11        2.37386  -0.00003   0.00013  -0.00006   0.00007   2.37393
   R12        2.56412   0.00006   0.00003   0.00010   0.00013   2.56426
   R13        5.94133  -0.00006  -0.01019  -0.00144  -0.01163   5.92970
   R14        2.05297   0.00010   0.00074  -0.00027   0.00046   2.05344
   R15        2.91880   0.00000  -0.00011   0.00002  -0.00009   2.91871
   R16        2.07116   0.00000   0.00000   0.00001   0.00001   2.07118
   R17        2.07107   0.00000  -0.00001  -0.00001  -0.00002   2.07106
   R18        2.07300   0.00000   0.00003   0.00001   0.00004   2.07303
   R19        2.84383   0.00000  -0.00002  -0.00001  -0.00002   2.84381
   R20        2.08053   0.00000   0.00002  -0.00001   0.00001   2.08054
   R21        2.08033   0.00000   0.00003   0.00000   0.00003   2.08036
   R22        2.61773  -0.00006   0.00001  -0.00007  -0.00007   2.61766
   R23        2.66048   0.00006  -0.00012   0.00011  -0.00001   2.66046
   R24        2.65245   0.00004   0.00011   0.00002   0.00013   2.65258
   R25        2.03734   0.00004  -0.00002  -0.00005  -0.00006   2.03727
   R26        2.59765  -0.00002  -0.00004  -0.00005  -0.00008   2.59757
   R27        1.91266   0.00000   0.00001  -0.00001   0.00000   1.91266
   R28        2.53013   0.00001   0.00004   0.00001   0.00005   2.53018
   R29        2.03643   0.00001   0.00000   0.00001   0.00001   2.03644
   R30        3.87880   0.00004  -0.00071  -0.00071  -0.00142   3.87738
   R31        2.91594  -0.00001   0.00002  -0.00004  -0.00001   2.91592
   R32        2.07278   0.00001   0.00001   0.00001   0.00001   2.07280
   R33        2.07261   0.00001   0.00000   0.00001   0.00001   2.07262
   R34        2.07008  -0.00001  -0.00002   0.00000  -0.00002   2.07006
   R35        2.84557   0.00000   0.00000   0.00000   0.00001   2.84558
   R36        2.07975   0.00000   0.00000   0.00000   0.00000   2.07975
   R37        2.07981   0.00001   0.00001   0.00001   0.00002   2.07983
   R38        2.61982  -0.00003   0.00000  -0.00002  -0.00002   2.61980
   R39        2.65646   0.00002  -0.00009   0.00005  -0.00004   2.65642
   R40        2.64407   0.00002   0.00007   0.00004   0.00011   2.64417
   R41        2.03335   0.00000  -0.00002   0.00001  -0.00002   2.03334
   R42        2.59615  -0.00002  -0.00003  -0.00003  -0.00006   2.59609
   R43        1.91283   0.00000   0.00000   0.00000   0.00000   1.91283
   R44        2.52746   0.00001   0.00002   0.00000   0.00002   2.52748
   R45        2.03541   0.00000  -0.00003  -0.00001  -0.00004   2.03538
   R46        3.77823   0.00003  -0.00027   0.00031   0.00004   3.77827
   R47        1.84928   0.00003   0.00005   0.00001   0.00006   1.84935
   R48        2.63391  -0.00005  -0.00149   0.00027  -0.00122   2.63268
   R49        3.62739   0.00008   0.00053   0.00045   0.00098   3.62838
   R50        2.38898  -0.00005  -0.00011  -0.00009  -0.00019   2.38879
   R51        2.59657   0.00002   0.00031   0.00015   0.00047   2.59704
   R52        2.86898   0.00001   0.00004   0.00002   0.00005   2.86904
   R53        4.72937   0.00016   0.00968   0.00782   0.01750   4.74688
   R54        2.76190   0.00003  -0.00008   0.00003  -0.00004   2.76186
   R55        1.91389   0.00000   0.00000   0.00000   0.00000   1.91389
   R56        2.89836   0.00002   0.00007  -0.00002   0.00005   2.89841
   R57        2.07329   0.00001   0.00002  -0.00004  -0.00002   2.07327
   R58        2.07135   0.00000   0.00000   0.00002   0.00002   2.07136
   R59        2.42132   0.00000   0.00035   0.00016   0.00050   2.42182
   R60        2.55041  -0.00006  -0.00038  -0.00016  -0.00054   2.54987
   R61        4.52870   0.00000  -0.00876  -0.00854  -0.01731   4.51139
   R62        1.91639  -0.00001   0.00002   0.00000   0.00002   1.91641
   R63        2.78936   0.00000   0.00012   0.00003   0.00015   2.78951
   R64        2.06627   0.00000  -0.00002   0.00000  -0.00002   2.06625
   R65        2.06908   0.00001   0.00001   0.00001   0.00001   2.06909
   R66        2.07094  -0.00002  -0.00004   0.00001  -0.00003   2.07091
   R67        2.07153   0.00000  -0.00001  -0.00003  -0.00004   2.07149
   R68        2.06931   0.00000   0.00003   0.00003   0.00006   2.06937
   R69        2.06932   0.00000  -0.00001   0.00000  -0.00001   2.06931
   R70        2.08143   0.00001   0.00001   0.00002   0.00003   2.08146
   R71        2.07511   0.00000   0.00003  -0.00002   0.00000   2.07511
   R72        2.92646  -0.00007  -0.00009  -0.00005  -0.00014   2.92632
   R73        2.91652   0.00002  -0.00003   0.00007   0.00004   2.91656
   R74        2.07930   0.00000  -0.00004   0.00000  -0.00004   2.07927
   R75        2.06877   0.00001   0.00004   0.00002   0.00006   2.06883
   R76        2.88175  -0.00002   0.00005  -0.00005   0.00000   2.88175
   R77        2.39951  -0.00004  -0.00003  -0.00005  -0.00008   2.39943
   R78        4.19352   0.00006   0.00239   0.00157   0.00396   4.19748
   R79        2.57474   0.00004   0.00009   0.00013   0.00022   2.57495
   R80        1.90939   0.00001   0.00000   0.00000   0.00000   1.90939
   R81        1.93363  -0.00002  -0.00008  -0.00011  -0.00019   1.93344
   R82        2.07452   0.00001  -0.00002   0.00000  -0.00002   2.07450
   R83        2.07300   0.00000   0.00003  -0.00001   0.00002   2.07302
   R84        2.07563   0.00000  -0.00002   0.00000  -0.00002   2.07560
    A1        1.93136  -0.00001  -0.00005   0.00001  -0.00005   1.93132
    A2        1.93873  -0.00001   0.00003  -0.00004  -0.00002   1.93871
    A3        1.93586   0.00002   0.00014   0.00000   0.00015   1.93601
    A4        1.89558   0.00001  -0.00004   0.00004   0.00000   1.89558
    A5        1.88205  -0.00001  -0.00009   0.00000  -0.00009   1.88196
    A6        1.87829   0.00000   0.00001   0.00000   0.00000   1.87830
    A7        1.97894  -0.00004  -0.00026  -0.00003  -0.00029   1.97865
    A8        1.91023   0.00001   0.00011   0.00001   0.00011   1.91035
    A9        1.90721   0.00001   0.00003  -0.00001   0.00002   1.90723
   A10        1.89353   0.00002   0.00013   0.00003   0.00017   1.89370
   A11        1.90047   0.00002  -0.00001   0.00001   0.00000   1.90047
   A12        1.87034  -0.00001   0.00001  -0.00001   0.00001   1.87035
   A13        1.99497  -0.00002  -0.00015  -0.00003  -0.00018   1.99479
   A14        1.94353   0.00001   0.00014   0.00000   0.00014   1.94367
   A15        1.92378   0.00002  -0.00001   0.00004   0.00003   1.92381
   A16        1.88798   0.00000   0.00002   0.00002   0.00004   1.88802
   A17        1.85720   0.00000  -0.00009  -0.00001  -0.00010   1.85710
   A18        1.84873  -0.00001   0.00010  -0.00001   0.00009   1.84882
   A19        2.16607   0.00003   0.00002   0.00008   0.00011   2.16618
   A20        1.97376   0.00001   0.00024  -0.00002   0.00022   1.97398
   A21        2.14301  -0.00003  -0.00027  -0.00006  -0.00033   2.14268
   A22        1.59398   0.00007   0.00170   0.00036   0.00205   1.59603
   A23        1.99554  -0.00004  -0.00074  -0.00011  -0.00085   1.99469
   A24        1.94482  -0.00001   0.00014  -0.00007   0.00007   1.94489
   A25        1.92169   0.00001  -0.00004   0.00004   0.00000   1.92169
   A26        1.93703   0.00001   0.00005  -0.00001   0.00004   1.93707
   A27        1.89103   0.00000   0.00011   0.00003   0.00015   1.89118
   A28        1.88232   0.00000  -0.00021   0.00004  -0.00018   1.88214
   A29        1.88512   0.00000  -0.00006  -0.00003  -0.00009   1.88503
   A30        1.95868  -0.00001   0.00018  -0.00004   0.00014   1.95881
   A31        1.90513   0.00001   0.00013  -0.00001   0.00012   1.90525
   A32        1.91147   0.00000  -0.00010   0.00004  -0.00006   1.91141
   A33        1.90876   0.00000  -0.00016  -0.00001  -0.00017   1.90859
   A34        1.91894   0.00000   0.00000  -0.00002  -0.00001   1.91892
   A35        1.85809   0.00000  -0.00006   0.00004  -0.00003   1.85807
   A36        2.29448   0.00006   0.00003   0.00013   0.00016   2.29465
   A37        2.15467  -0.00007  -0.00009  -0.00009  -0.00018   2.15449
   A38        1.83347   0.00000   0.00005  -0.00004   0.00001   1.83348
   A39        1.90613  -0.00001  -0.00008  -0.00001  -0.00009   1.90605
   A40        2.25495   0.00001  -0.00001   0.00005   0.00005   2.25499
   A41        2.12047  -0.00001   0.00010  -0.00009   0.00001   2.12048
   A42        1.90051   0.00000   0.00006   0.00006   0.00012   1.90063
   A43        2.18959  -0.00001   0.00011  -0.00005   0.00006   2.18965
   A44        2.19290   0.00001  -0.00018  -0.00001  -0.00019   2.19271
   A45        1.90722  -0.00001  -0.00005  -0.00008  -0.00013   1.90709
   A46        2.18707   0.00001  -0.00005   0.00021   0.00016   2.18723
   A47        2.18836   0.00000   0.00007  -0.00013  -0.00006   2.18830
   A48        1.87740   0.00001   0.00001   0.00007   0.00008   1.87748
   A49        2.11871  -0.00001   0.00021   0.00008   0.00029   2.11899
   A50        2.27488   0.00001  -0.00018  -0.00039  -0.00057   2.27431
   A51        1.94077   0.00001  -0.00004   0.00002  -0.00002   1.94074
   A52        1.94117   0.00001   0.00002   0.00002   0.00004   1.94121
   A53        1.92309   0.00000  -0.00003   0.00002  -0.00001   1.92308
   A54        1.89076  -0.00001   0.00004  -0.00004  -0.00001   1.89076
   A55        1.88406   0.00000  -0.00002  -0.00002  -0.00003   1.88403
   A56        1.88197  -0.00001   0.00004   0.00000   0.00005   1.88201
   A57        1.97225   0.00002   0.00008   0.00004   0.00013   1.97237
   A58        1.90427   0.00000   0.00005   0.00003   0.00007   1.90434
   A59        1.90510  -0.00001  -0.00003  -0.00002  -0.00005   1.90506
   A60        1.91116  -0.00001  -0.00010  -0.00001  -0.00011   1.91105
   A61        1.91066  -0.00001   0.00000  -0.00005  -0.00005   1.91061
   A62        1.85683   0.00000  -0.00001   0.00001   0.00001   1.85683
   A63        2.31403   0.00004   0.00011   0.00013   0.00024   2.31426
   A64        2.14062  -0.00004  -0.00013  -0.00012  -0.00025   2.14037
   A65        1.82853   0.00000   0.00002  -0.00001   0.00001   1.82854
   A66        1.91208   0.00001  -0.00002   0.00002   0.00000   1.91208
   A67        2.25391  -0.00001  -0.00005   0.00003  -0.00003   2.25389
   A68        2.11711   0.00000   0.00007  -0.00005   0.00002   2.11713
   A69        1.90095   0.00000   0.00002  -0.00001   0.00001   1.90096
   A70        2.18942   0.00000   0.00009  -0.00002   0.00007   2.18949
   A71        2.19275   0.00000  -0.00010   0.00003  -0.00007   2.19268
   A72        1.90996   0.00001   0.00001   0.00003   0.00005   1.91001
   A73        2.18875   0.00000   0.00002  -0.00002   0.00000   2.18875
   A74        2.18438  -0.00002  -0.00004   0.00000  -0.00005   2.18433
   A75        1.87326  -0.00002  -0.00004  -0.00003  -0.00007   1.87319
   A76        2.19943   0.00001  -0.00018   0.00000  -0.00018   2.19924
   A77        2.20961   0.00001   0.00023   0.00006   0.00029   2.20989
   A78        1.87776   0.00001  -0.00040  -0.00032  -0.00072   1.87705
   A79        1.93725  -0.00001  -0.00127  -0.00004  -0.00131   1.93594
   A80        2.03002   0.00001   0.00028  -0.00046  -0.00018   2.02984
   A81        1.60345  -0.00002   0.00283   0.00054   0.00337   1.60682
   A82        2.12153   0.00004   0.00009   0.00002   0.00012   2.12165
   A83        2.12575  -0.00001   0.00007   0.00010   0.00017   2.12591
   A84        2.03586  -0.00003  -0.00016  -0.00011  -0.00028   2.03558
   A85        2.21149  -0.00005  -0.00370  -0.00267  -0.00637   2.20512
   A86        2.13275   0.00003  -0.00010  -0.00001  -0.00011   2.13263
   A87        2.07598  -0.00002  -0.00010   0.00001  -0.00009   2.07589
   A88        2.07238  -0.00001   0.00016  -0.00002   0.00014   2.07252
   A89        1.99983  -0.00004  -0.00007  -0.00006  -0.00014   1.99969
   A90        1.89915   0.00002  -0.00012  -0.00001  -0.00013   1.89902
   A91        1.90500  -0.00001   0.00026   0.00008   0.00034   1.90534
   A92        1.81674   0.00001  -0.00030   0.00008  -0.00022   1.81652
   A93        1.93635   0.00002   0.00011  -0.00004   0.00007   1.93642
   A94        1.90301  -0.00001   0.00010  -0.00005   0.00005   1.90306
   A95        2.11530  -0.00005  -0.00040   0.00001  -0.00039   2.11491
   A96        2.02039   0.00003   0.00036   0.00028   0.00064   2.02104
   A97        2.14622   0.00002   0.00002  -0.00025  -0.00023   2.14599
   A98        1.97124   0.00011   0.00102   0.00148   0.00250   1.97374
   A99        2.05925  -0.00001  -0.00021   0.00000  -0.00021   2.05904
   A100       2.16483   0.00002   0.00030  -0.00001   0.00029   2.16513
   A101       2.04715  -0.00001   0.00002   0.00000   0.00002   2.04717
   A102       1.89468   0.00000  -0.00011   0.00002  -0.00009   1.89459
   A103       1.92090   0.00002   0.00003   0.00000   0.00003   1.92093
   A104       1.92268   0.00000  -0.00008  -0.00005  -0.00013   1.92255
   A105       1.89476   0.00000   0.00006   0.00001   0.00007   1.89483
   A106       1.90897  -0.00002  -0.00002   0.00002   0.00000   1.90897
   A107       1.92138   0.00001   0.00011   0.00001   0.00012   1.92150
   A108       1.90237   0.00000  -0.00013   0.00001  -0.00012   1.90226
   A109       1.90605  -0.00001   0.00007  -0.00005   0.00002   1.90607
   A110       1.97826  -0.00001   0.00007   0.00001   0.00008   1.97835
   A111       1.87330   0.00000  -0.00007  -0.00002  -0.00008   1.87322
   A112       1.89522   0.00000   0.00006   0.00008   0.00014   1.89536
   A113       1.90576   0.00001  -0.00001  -0.00004  -0.00005   1.90571
   A114       1.84262   0.00000  -0.00011   0.00000  -0.00012   1.84251
   A115       1.93261   0.00000   0.00010   0.00005   0.00016   1.93276
   A116       1.91828  -0.00001   0.00005   0.00008   0.00013   1.91841
   A117       1.88017  -0.00001  -0.00007  -0.00006  -0.00013   1.88003
   A118       1.90705  -0.00001   0.00004  -0.00012  -0.00009   1.90696
   A119       1.97765   0.00003  -0.00001   0.00004   0.00003   1.97768
   A120       1.91861  -0.00002   0.00010  -0.00001   0.00009   1.91870
   A121       1.92270   0.00000  -0.00009   0.00008  -0.00001   1.92269
   A122       2.02103   0.00009   0.00036   0.00002   0.00039   2.02142
   A123       1.86399   0.00000  -0.00001  -0.00007  -0.00008   1.86392
   A124       1.87180  -0.00004  -0.00025  -0.00006  -0.00032   1.87149
   A125       1.85840  -0.00004  -0.00014   0.00003  -0.00011   1.85828
   A126       2.35875   0.00017  -0.00039  -0.00116  -0.00155   2.35720
   A127       2.10586  -0.00008  -0.00018   0.00013  -0.00006   2.10581
   A128       2.06795   0.00009   0.00016  -0.00004   0.00012   2.06808
   A129       2.10913   0.00000   0.00002  -0.00009  -0.00007   2.10906
   A130       2.11239   0.00003  -0.00001   0.00013   0.00012   2.11251
   A131       2.06734  -0.00003  -0.00016  -0.00002  -0.00018   2.06716
   A132       2.09895   0.00000   0.00025  -0.00007   0.00018   2.09912
   A133       1.93132   0.00000   0.00000   0.00002   0.00002   1.93134
   A134       1.93552   0.00001   0.00003   0.00003   0.00006   1.93558
   A135       1.94588  -0.00001   0.00002  -0.00003  -0.00001   1.94587
   A136       1.88243   0.00000  -0.00008   0.00000  -0.00008   1.88235
   A137       1.88224   0.00000   0.00004  -0.00003   0.00001   1.88224
   A138       1.88413   0.00000  -0.00001   0.00000  -0.00001   1.88412
   A139       1.72491  -0.00004  -0.00085  -0.00043  -0.00128   1.72362
   A140       1.58250   0.00004  -0.00021  -0.00046  -0.00067   1.58184
   A141       1.52084   0.00004  -0.00148  -0.00144  -0.00292   1.51792
   A142       1.67196  -0.00003  -0.00117  -0.00101  -0.00218   1.66978
   A143       2.96856   0.00000   0.00066   0.00055   0.00120   2.96976
   A144       1.45918  -0.00005  -0.00068  -0.00080  -0.00148   1.45769
   A145       1.55110   0.00003   0.00024   0.00024   0.00048   1.55158
   A146       1.53192  -0.00002   0.00087   0.00042   0.00128   1.53320
   A147       1.64258   0.00004  -0.00035  -0.00007  -0.00041   1.64217
   A148       1.41929  -0.00003   0.00063   0.00047   0.00110   1.42039
   A149       1.64263   0.00002   0.00064   0.00091   0.00154   1.64417
   A150       1.49022  -0.00004   0.00154   0.00074   0.00227   1.49249
   A151       1.62080   0.00003   0.00105   0.00178   0.00283   1.62363
   A152       3.17521   0.00003  -0.00069   0.00000  -0.00070   3.17451
   A153       3.27601  -0.00001  -0.00061  -0.00019  -0.00080   3.27521
   A154       3.19280   0.00001  -0.00265  -0.00244  -0.00509   3.18770
   A155       3.21312  -0.00004  -0.00003  -0.00070  -0.00073   3.21239
   A156       3.28880   0.00001  -0.00001   0.00082   0.00081   3.28960
   A157       3.28628   0.00006   0.00026   0.00079   0.00104   3.28733
    D1        1.07252   0.00000  -0.00034   0.00002  -0.00032   1.07220
    D2       -3.09402   0.00000  -0.00026   0.00004  -0.00022  -3.09424
    D3       -1.05084   0.00000  -0.00017   0.00003  -0.00014  -1.05098
    D4       -1.03444   0.00000  -0.00027   0.00000  -0.00027  -1.03471
    D5        1.08220   0.00000  -0.00019   0.00002  -0.00018   1.08203
    D6        3.12538   0.00000  -0.00010   0.00001  -0.00009   3.12529
    D7       -3.12262   0.00000  -0.00039   0.00002  -0.00036  -3.12298
    D8       -1.00597   0.00000  -0.00032   0.00005  -0.00027  -1.00624
    D9        1.03721   0.00000  -0.00022   0.00004  -0.00018   1.03703
   D10       -1.23556   0.00001   0.00094   0.00003   0.00097  -1.23459
   D11        0.91046   0.00000   0.00096   0.00003   0.00100   0.91146
   D12        2.95701   0.00001   0.00117   0.00004   0.00121   2.95822
   D13        2.92162   0.00001   0.00088   0.00002   0.00090   2.92252
   D14       -1.21554   0.00000   0.00090   0.00003   0.00093  -1.21461
   D15        0.83101   0.00001   0.00111   0.00003   0.00114   0.83216
   D16        0.89156   0.00000   0.00080   0.00000   0.00080   0.89237
   D17        3.03759  -0.00001   0.00082   0.00001   0.00083   3.03842
   D18       -1.19904   0.00000   0.00103   0.00001   0.00104  -1.19800
   D19       -0.26975   0.00000  -0.00379   0.00039  -0.00340  -0.27316
   D20        2.89930   0.00000  -0.00361   0.00017  -0.00344   2.89585
   D21       -2.44559   0.00001  -0.00388   0.00039  -0.00349  -2.44907
   D22        0.72346   0.00000  -0.00370   0.00017  -0.00353   0.71993
   D23        1.85778   0.00002  -0.00397   0.00041  -0.00356   1.85422
   D24       -1.25636   0.00001  -0.00379   0.00018  -0.00360  -1.25996
   D25       -2.83058  -0.00003  -0.00054  -0.00085  -0.00139  -2.83197
   D26        0.28097  -0.00002  -0.00073  -0.00060  -0.00134   0.27964
   D27        3.01663   0.00001  -0.00031   0.00038   0.00006   3.01669
   D28       -0.09792   0.00000  -0.00014   0.00015   0.00001  -0.09791
   D29       -0.65784   0.00002   0.00407   0.00101   0.00507  -0.65277
   D30       -0.54129   0.00001   0.00529   0.00074   0.00603  -0.53526
   D31        1.66160   0.00001   0.00332  -0.00001   0.00330   1.66489
   D32       -0.98859   0.00000   0.00077   0.00001   0.00078  -0.98781
   D33        1.13035   0.00000   0.00078  -0.00004   0.00074   1.13108
   D34       -3.12488   0.00001   0.00072   0.00002   0.00074  -3.12414
   D35       -3.08735   0.00000   0.00057  -0.00002   0.00055  -3.08680
   D36       -0.96842   0.00000   0.00058  -0.00007   0.00051  -0.96791
   D37        1.05954   0.00001   0.00052   0.00000   0.00051   1.06005
   D38        1.10950   0.00000   0.00063   0.00000   0.00063   1.11013
   D39       -3.05475  -0.00001   0.00064  -0.00005   0.00059  -3.05416
   D40       -1.02680   0.00000   0.00058   0.00002   0.00060  -1.02620
   D41        0.09219   0.00000  -0.00222  -0.00231  -0.00453   0.08766
   D42       -3.09101   0.00001  -0.00251  -0.00220  -0.00471  -3.09572
   D43       -2.02467   0.00000  -0.00240  -0.00226  -0.00466  -2.02932
   D44        1.07533   0.00001  -0.00268  -0.00216  -0.00484   1.07049
   D45        2.22424   0.00000  -0.00223  -0.00229  -0.00452   2.21972
   D46       -0.95895   0.00001  -0.00252  -0.00219  -0.00470  -0.96366
   D47        3.10412   0.00000  -0.00037  -0.00032  -0.00070   3.10342
   D48        0.02428   0.00002  -0.00064   0.00053  -0.00011   0.02418
   D49       -0.00154   0.00000  -0.00012  -0.00041  -0.00053  -0.00207
   D50       -3.08137   0.00002  -0.00038   0.00044   0.00006  -3.08131
   D51       -3.10239  -0.00001   0.00038   0.00017   0.00054  -3.10184
   D52        0.01950   0.00000  -0.00001   0.00023   0.00022   0.01972
   D53        0.00693   0.00000   0.00015   0.00025   0.00040   0.00733
   D54        3.12882   0.00001  -0.00024   0.00032   0.00008   3.12890
   D55       -0.00450   0.00000   0.00004   0.00043   0.00047  -0.00403
   D56       -2.99517  -0.00001  -0.00021   0.00196   0.00175  -2.99342
   D57        3.08097  -0.00001   0.00028  -0.00034  -0.00006   3.08091
   D58        0.09030  -0.00003   0.00003   0.00119   0.00122   0.09152
   D59       -0.01006   0.00001  -0.00013   0.00001  -0.00012  -0.01018
   D60        3.09757   0.00001  -0.00079  -0.00012  -0.00091   3.09665
   D61       -3.13190   0.00000   0.00026  -0.00006   0.00020  -3.13170
   D62       -0.02427   0.00000  -0.00040  -0.00019  -0.00059  -0.02486
   D63        0.00890  -0.00001   0.00005  -0.00027  -0.00021   0.00869
   D64        2.98130   0.00001   0.00039  -0.00192  -0.00154   2.97977
   D65       -3.09870  -0.00001   0.00072  -0.00014   0.00058  -3.09812
   D66       -0.12629   0.00000   0.00105  -0.00180  -0.00075  -0.12704
   D67       -2.17105   0.00002  -0.00107   0.00105  -0.00001  -2.17106
   D68        1.02018   0.00002   0.00015   0.00213   0.00227   1.02245
   D69        2.66227   0.00006  -0.00020   0.00207   0.00187   2.66414
   D70       -0.62401   0.00000  -0.00045   0.00128   0.00083  -0.62318
   D71        1.15974   0.00000  -0.00142   0.00292   0.00150   1.16124
   D72       -1.93223   0.00000  -0.00020   0.00399   0.00379  -1.92844
   D73       -0.29014   0.00004  -0.00055   0.00393   0.00339  -0.28675
   D74        2.70677  -0.00002  -0.00080   0.00315   0.00235   2.70911
   D75       -1.05299   0.00000  -0.00009   0.00003  -0.00006  -1.05305
   D76        3.09978   0.00000  -0.00005   0.00000  -0.00005   3.09973
   D77        1.07737   0.00000  -0.00005  -0.00002  -0.00007   1.07730
   D78        1.05589   0.00000  -0.00007   0.00001  -0.00006   1.05583
   D79       -1.07452   0.00000  -0.00003  -0.00003  -0.00005  -1.07457
   D80       -3.09693   0.00000  -0.00003  -0.00004  -0.00007  -3.09700
   D81       -3.14132   0.00000  -0.00002   0.00003   0.00001  -3.14131
   D82        1.01145   0.00000   0.00002   0.00000   0.00002   1.01147
   D83       -1.01096   0.00000   0.00002  -0.00002   0.00000  -1.01096
   D84       -0.07596  -0.00001   0.00026   0.00115   0.00140  -0.07456
   D85        3.07153  -0.00001   0.00054   0.00083   0.00138   3.07291
   D86        2.05058   0.00000   0.00030   0.00120   0.00150   2.05208
   D87       -1.08511   0.00000   0.00059   0.00088   0.00147  -1.08364
   D88       -2.20321   0.00000   0.00024   0.00118   0.00141  -2.20179
   D89        0.94428  -0.00001   0.00052   0.00086   0.00139   0.94567
   D90       -3.13828   0.00000   0.00026  -0.00010   0.00016  -3.13812
   D91       -0.01109  -0.00001   0.00006  -0.00024  -0.00018  -0.01128
   D92       -0.00183   0.00001   0.00001   0.00017   0.00018  -0.00165
   D93        3.12536   0.00000  -0.00019   0.00003  -0.00016   3.12520
   D94        3.13669   0.00000  -0.00020   0.00013  -0.00006   3.13663
   D95        0.00666   0.00000  -0.00083   0.00039  -0.00044   0.00622
   D96       -0.00041  -0.00001   0.00002  -0.00011  -0.00008  -0.00049
   D97       -3.13044   0.00000  -0.00061   0.00015  -0.00046  -3.13090
   D98        0.00345  -0.00001  -0.00004  -0.00018  -0.00022   0.00324
   D99        3.10193   0.00000   0.00008   0.00047   0.00054   3.10248
   D100      -3.12506   0.00000   0.00014  -0.00005   0.00009  -3.12497
   D101      -0.02658   0.00002   0.00025   0.00060   0.00085  -0.02573
   D102       0.00260   0.00000  -0.00005   0.00000  -0.00005   0.00255
   D103      -3.12474   0.00000   0.00047  -0.00020   0.00027  -3.12447
   D104       3.13261   0.00000   0.00059  -0.00026   0.00033   3.13294
   D105       0.00527  -0.00001   0.00111  -0.00046   0.00065   0.00591
   D106      -0.00368   0.00000   0.00005   0.00011   0.00016  -0.00352
   D107      -3.10183  -0.00001  -0.00005  -0.00054  -0.00059  -3.10242
   D108       3.12371   0.00001  -0.00047   0.00031  -0.00016   3.12355
   D109       0.02555   0.00000  -0.00057  -0.00034  -0.00091   0.02465
   D110       0.34073  -0.00003   0.00172  -0.00053   0.00118   0.34191
   D111      -3.09314  -0.00001  -0.00685  -0.00801  -0.01487  -3.10801
   D112       1.84321   0.00001   0.00020  -0.00208  -0.00188   1.84133
   D113      -2.94807  -0.00003   0.00173  -0.00135   0.00037  -2.94770
   D114      -1.32646   0.00000   0.00275   0.00041   0.00316  -1.32330
   D115      -2.85214  -0.00002   0.00184   0.00023   0.00207  -2.85006
   D116      -0.00282   0.00001  -0.00673  -0.00725  -0.01398  -0.01680
   D117      -1.34966   0.00002   0.00032  -0.00131  -0.00098  -1.35064
   D118       0.14225  -0.00002   0.00185  -0.00059   0.00126   0.14352
   D119       1.76386   0.00001   0.00287   0.00118   0.00405   1.76792
   D120       0.39464   0.00000  -0.00251  -0.00029  -0.00281   0.39183
   D121      -1.84453  -0.00002  -0.00167   0.00056  -0.00113  -1.84566
   D122       0.25229   0.00002  -0.00267  -0.00165  -0.00432   0.24798
   D123      -2.60057   0.00000   0.00583   0.00576   0.01159  -2.58898
   D124      -1.26925  -0.00002  -0.00117  -0.00017  -0.00134  -1.27060
   D125      -2.74730   0.00003  -0.00284  -0.00097  -0.00381  -2.75111
   D126       1.92537   0.00000  -0.00385  -0.00267  -0.00652   1.91885
   D127      -1.90187   0.00001  -0.00127  -0.00082  -0.00209  -1.90396
   D128       1.52845  -0.00001   0.00723   0.00658   0.01381   1.54227
   D129       2.85977  -0.00004   0.00023   0.00065   0.00088   2.86065
   D130       1.38172   0.00001  -0.00144  -0.00015  -0.00158   1.38013
   D131      -0.22879  -0.00002  -0.00245  -0.00185  -0.00430  -0.23309
   D132       0.88707   0.00002  -0.00083   0.00034  -0.00050   0.88657
   D133      -2.26610   0.00003  -0.00076   0.00115   0.00038  -2.26572
   D134       0.10379   0.00000   0.00064  -0.00002   0.00062   0.10441
   D135      -3.10790   0.00000  -0.00010  -0.00030  -0.00040  -3.10831
   D136      -3.02680  -0.00001   0.00058  -0.00079  -0.00021  -3.02701
   D137       0.04470  -0.00001  -0.00016  -0.00107  -0.00124   0.04346
   D138      -1.11702  -0.00001   0.00283   0.00118   0.00402  -1.11301
   D139       0.92458  -0.00001   0.00272   0.00114   0.00386   0.92844
   D140       3.05343  -0.00001   0.00280   0.00107   0.00387   3.05730
   D141       2.01353   0.00000   0.00290   0.00196   0.00486   2.01839
   D142      -2.22805   0.00000   0.00279   0.00192   0.00470  -2.22335
   D143      -0.09920   0.00000   0.00287   0.00184   0.00471  -0.09449
   D144       3.06377  -0.00002  -0.00096  -0.00109  -0.00205   3.06171
   D145       1.33202   0.00002  -0.00033  -0.00089  -0.00122   1.33080
   D146      -1.64047   0.00002  -0.00125  -0.00166  -0.00291  -1.64338
   D147      -0.22795  -0.00002  -0.00045  -0.00111  -0.00157  -0.22952
   D148      -1.60330   0.00000  -0.00292  -0.00088  -0.00380  -1.60710
   D149       0.42164   0.00001  -0.00342  -0.00082  -0.00424   0.41739
   D150       2.49653   0.00000  -0.00322  -0.00084  -0.00406   2.49247
   D151       1.60825   0.00000  -0.00217  -0.00060  -0.00277   1.60548
   D152      -2.65000   0.00001  -0.00267  -0.00054  -0.00321  -2.65321
   D153      -0.57510   0.00001  -0.00247  -0.00056  -0.00303  -0.57813
   D154       0.71887   0.00001   0.00202   0.00089   0.00291   0.72177
   D155      -2.47541   0.00002   0.00183   0.00159   0.00342  -2.47199
   D156      -1.35310   0.00000   0.00240   0.00088   0.00328  -1.34982
   D157       1.73580   0.00001   0.00222   0.00158   0.00380   1.73960
   D158       2.88565  -0.00001   0.00240   0.00092   0.00331   2.88896
   D159      -0.30863   0.00001   0.00221   0.00161   0.00383  -0.30481
   D160       0.96566   0.00000  -0.00057   0.00025  -0.00032   0.96533
   D161      -2.11937  -0.00001  -0.00038  -0.00052  -0.00090  -2.12027
   D162       0.02221   0.00000   0.00075  -0.00031   0.00044   0.02265
   D163      -2.94909  -0.00001  -0.00002  -0.00023  -0.00025  -2.94934
   D164       3.11007   0.00001   0.00055   0.00041   0.00096   3.11104
   D165       0.13878   0.00000  -0.00022   0.00049   0.00027   0.13905
   D166      -2.57868   0.00001   0.00155   0.00162   0.00317  -2.57551
   D167       0.53774   0.00002   0.00018   0.00056   0.00074   0.53848
   D168      -1.11829  -0.00003   0.00083   0.00079   0.00162  -1.11666
   D169       2.17363   0.00003   0.00069   0.00123   0.00192   2.17555
   D170      -3.03773  -0.00003  -0.00110  -0.00011  -0.00121  -3.03894
   D171      -0.96622  -0.00002  -0.00107  -0.00009  -0.00116  -0.96738
   D172       1.15560   0.00000  -0.00097  -0.00011  -0.00108   1.15453
   D173       0.27307  -0.00004  -0.00184  -0.00003  -0.00188   0.27119
   D174       2.34458  -0.00003  -0.00182  -0.00001  -0.00183   2.34275
   D175      -1.81678  -0.00001  -0.00171  -0.00003  -0.00175  -1.81853
   D176       1.06648   0.00000  -0.00028   0.00179   0.00151   1.06799
   D177       3.11597  -0.00001  -0.00028   0.00175   0.00146   3.11743
   D178      -1.05763   0.00001  -0.00028   0.00186   0.00158  -1.05605
   D179      -0.94036   0.00001  -0.00016   0.00180   0.00164  -0.93872
   D180       1.10913   0.00000  -0.00016   0.00176   0.00159   1.11073
   D181      -3.06447   0.00001  -0.00016   0.00187   0.00171  -3.06276
   D182      -3.05206   0.00001  -0.00014   0.00197   0.00182  -3.05024
   D183      -1.00257   0.00000  -0.00015   0.00193   0.00178  -1.00080
   D184       1.10701   0.00001  -0.00015   0.00204   0.00190   1.10890
   D185      -3.07487   0.00001   0.00109   0.00011   0.00120  -3.07367
   D186      -0.98659   0.00001   0.00101   0.00014   0.00115  -0.98545
   D187       1.11348   0.00001   0.00103   0.00015   0.00117   1.11465
   D188      -1.06059   0.00000   0.00100   0.00008   0.00108  -1.05951
   D189       1.02769   0.00000   0.00092   0.00011   0.00103   1.02872
   D190       3.12776   0.00000   0.00094   0.00012   0.00106   3.12882
   D191       1.03588  -0.00001   0.00093  -0.00006   0.00087   1.03676
   D192       3.12416  -0.00001   0.00084  -0.00002   0.00082   3.12498
   D193      -1.05895   0.00000   0.00086  -0.00002   0.00085  -1.05811
   D194      -2.41002  -0.00001  -0.00292   0.00069  -0.00223  -2.41225
   D195       0.75496  -0.00001  -0.00300   0.00065  -0.00235   0.75261
   D196       1.72425  -0.00002  -0.00309   0.00073  -0.00237   1.72189
   D197      -1.39395  -0.00002  -0.00318   0.00070  -0.00248  -1.39643
   D198      -0.26616   0.00001  -0.00290   0.00082  -0.00208  -0.26823
   D199       2.89882   0.00001  -0.00298   0.00079  -0.00219   2.89663
   D200       3.10527  -0.00001   0.00205   0.00023   0.00228   3.10755
   D201      -0.06026  -0.00002   0.00214   0.00026   0.00240  -0.05786
   D202      -3.04584   0.00002  -0.00113  -0.00044  -0.00157  -3.04740
   D203      -1.32401  -0.00002  -0.00187  -0.00081  -0.00268  -1.32669
   D204       1.64745  -0.00002  -0.00090   0.00001  -0.00089   1.64656
   D205       0.22511   0.00001  -0.00163  -0.00062  -0.00224   0.22286
   D206      -0.01556   0.00000  -0.00063   0.00008  -0.00056  -0.01611
   D207       3.02434   0.00001   0.00014   0.00060   0.00075   3.02509
   D208      -3.13372   0.00000  -0.00071   0.00004  -0.00067  -3.13439
   D209      -0.09382   0.00001   0.00007   0.00057   0.00063  -0.09319
         Item               Value     Threshold  Converged?
 Maximum Force            0.000174     0.000450     YES
 RMS     Force            0.000024     0.000300     YES
 Maximum Displacement     0.026620     0.001800     NO 
 RMS     Displacement     0.005701     0.001200     NO 
 Predicted change in Energy=-1.586135D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.949705    0.882990    1.077738
      2          6           0       -6.219140   -0.169747   -0.017730
      3          6           0       -5.157028   -1.285201   -0.067973
      4          6           0       -3.798120   -0.834376   -0.593033
      5          8           0       -3.604490    0.238777   -1.216705
      6          8           0       -2.808952   -1.730577   -0.348751
      7          6           0       -3.132797    3.761615   -2.596721
      8          6           0       -1.798426    3.848025   -3.369713
      9          6           0       -0.752990    2.923922   -2.806014
     10          6           0       -0.815175    1.972698   -1.800979
     11          7           0        0.564739    2.852014   -3.296404
     12          6           0        1.245560    1.880122   -2.602605
     13          7           0        0.432056    1.338813   -1.687244
     14          6           0        3.928570    4.323543    1.671441
     15          6           0        4.350785    2.973940    2.288916
     16          6           0        3.584576    1.804961    1.728652
     17          6           0        2.532154    1.716478    0.830588
     18          7           0        3.861263    0.474582    2.088617
     19          6           0        2.995673   -0.356884    1.420250
     20          7           0        2.182584    0.373756    0.649589
     21          1           0       -4.993624    1.390858    0.899676
     22          1           0       -5.920046    0.418235    2.074392
     23          1           0       -6.738234    1.646058    1.090415
     24          1           0       -7.202177   -0.631510    0.152091
     25          1           0       -6.259219    0.326853   -0.995300
     26          1           0       -5.008451   -1.741069    0.920279
     27          1           0       -5.491245   -2.099462   -0.729155
     28          1           0       -3.519129    2.736112   -2.577994
     29          1           0       -3.884036    4.404882   -3.068912
     30          1           0       -3.007456    4.092524   -1.558355
     31          1           0       -1.976130    3.596402   -4.426714
     32          1           0       -1.430613    4.885519   -3.353635
     33          1           0       -1.658350    1.668290   -1.202108
     34          1           0        0.942146    3.412355   -4.050062
     35          1           0        2.262852    1.577891   -2.789908
     36          1           0        4.095533    4.333233    0.587390
     37          1           0        2.868162    4.531567    1.859028
     38          1           0        4.513193    5.139372    2.110308
     39          1           0        4.209680    3.016827    3.379545
     40          1           0        5.427696    2.821147    2.120893
     41          1           0        2.004802    2.504832    0.322486
     42          1           0        4.575624    0.179725    2.742339
     43          1           0        2.964885   -1.429604    1.511975
     44          8           0       -0.653882   -1.261345   -1.478730
     45          1           0       -0.858707   -0.805122   -2.319937
     46          1           0       -1.860025   -1.488240   -0.819471
     47          6           0        3.330078   -1.961540   -1.893083
     48          8           0        2.553934   -0.974236   -2.037175
     49          7           0        2.848450   -3.226162   -1.653404
     50          6           0        1.419636   -3.532658   -1.677270
     51          6           0        0.721258   -3.424530   -0.316007
     52          8           0        0.985247   -2.464292    0.490644
     53          7           0       -0.218386   -4.359067   -0.062224
     54          1           0        0.908423   -2.787504   -2.299439
     55          1           0        1.271990   -4.526390   -2.115645
     56          1           0        3.506791   -3.983292   -1.515296
     57          1           0       -0.384062   -5.070388   -0.765794
     58          6           0       -1.160022   -4.297475    1.072913
     59          1           0       -1.734778   -5.227274    1.098980
     60          1           0       -0.608286   -4.202199    2.013843
     61          1           0       -1.844343   -3.450349    0.950288
     62          6           0        4.838116   -1.814558   -1.989197
     63          1           0        5.101643   -1.497900   -3.005022
     64          1           0        5.167465   -1.024949   -1.305666
     65          1           0        5.379723   -2.738207   -1.759794
     66          6           0       -1.710342    0.758343    4.612687
     67          1           0       -1.656300   -0.248034    5.057101
     68          1           0       -2.548148    1.258398    5.116523
     69          6           0       -2.050074    0.674131    3.104218
     70          1           0       -3.031471    0.195959    2.966848
     71          1           0       -2.125621    1.679586    2.677730
     72          8           0       -0.715038    0.352389    1.097660
     73          6           0       -1.051300   -0.088189    2.240033
     74          7           0       -0.550347   -1.264975    2.710051
     75          1           0       -0.820654   -1.621418    3.616031
     76          1           0        0.037614   -1.826829    2.089227
     77          6           0       -0.406770    1.531947    4.902934
     78          1           0       -0.474507    2.560455    4.525183
     79          1           0       -0.213261    1.581940    5.981569
     80          1           0        0.459392    1.054347    4.425377
     81         29           0        0.689210   -0.308532   -0.491379
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0987511      0.0753630      0.0711045
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5105.9435311106 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33592 LenP2D=  121772.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001707    0.000677    0.000122 Ang=   0.21 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48892487     A.U. after   16 cycles
            NFock= 16  Conv=0.22D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33592 LenP2D=  121772.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000007518    0.000017471   -0.000018860
      3        6           0.000002138   -0.000015053   -0.000009124
      4        6           0.000027797   -0.000093599    0.000018079
      5        8          -0.000048401    0.000092114   -0.000024299
      6        8           0.000064344    0.000064103    0.000021074
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000048296   -0.000052083   -0.000022201
      9        6           0.000121818    0.000065643    0.000086221
     10        6          -0.000048894   -0.000081828    0.000010061
     11        7          -0.000096212    0.000012863   -0.000055502
     12        6           0.000036434    0.000002042   -0.000049169
     13        7           0.000013992   -0.000000848   -0.000001550
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000009873   -0.000008335    0.000008555
     16        6           0.000036223   -0.000067305    0.000000706
     17        6          -0.000057793    0.000028373   -0.000001600
     18        7          -0.000044610    0.000056777   -0.000048114
     19        6           0.000025286   -0.000022137    0.000048858
     20        7           0.000038368   -0.000022501    0.000078211
     21        1           0.000006512   -0.000003316   -0.000007720
     22        1           0.000009745    0.000006881   -0.000001489
     23        1          -0.000001644    0.000001294    0.000001602
     24        1          -0.000001417   -0.000002215    0.000001855
     25        1           0.000001865   -0.000002753    0.000003225
     26        1           0.000000290   -0.000003677    0.000007839
     27        1          -0.000004673    0.000012603    0.000010461
     28        1          -0.000005596    0.000002907   -0.000014557
     29        1           0.000005612    0.000004850    0.000002267
     30        1          -0.000003118   -0.000004571   -0.000002084
     31        1           0.000006078    0.000007006    0.000006615
     32        1          -0.000004704    0.000008748   -0.000002550
     33        1           0.000019806    0.000041796   -0.000024486
     34        1           0.000017863   -0.000008953    0.000002307
     35        1          -0.000006342    0.000010064    0.000020646
     36        1           0.000003100   -0.000008019   -0.000002492
     37        1           0.000006215   -0.000010768   -0.000001164
     38        1           0.000003823   -0.000002262    0.000003402
     39        1           0.000003801   -0.000002669   -0.000001860
     40        1          -0.000000687    0.000005359   -0.000003003
     41        1           0.000009950    0.000001933    0.000011785
     42        1           0.000015334   -0.000005543    0.000023329
     43        1          -0.000009051    0.000000692   -0.000019558
     44        8           0.000102533   -0.000024428    0.000064953
     45        1           0.000046700   -0.000014477   -0.000017877
     46        1          -0.000116888   -0.000026340   -0.000068424
     47        6           0.000020008   -0.000014940    0.000045818
     48        8          -0.000150391    0.000092138   -0.000078189
     49        7          -0.000022448   -0.000031388   -0.000001651
     50        6           0.000043792   -0.000025025    0.000043394
     51        6          -0.000036711   -0.000003927    0.000052549
     52        8           0.000039239   -0.000042969   -0.000103398
     53        7           0.000030204    0.000020649   -0.000028405
     54        1           0.000003275    0.000003042   -0.000034403
     55        1          -0.000001502   -0.000001914   -0.000005483
     56        1           0.000003376   -0.000003266   -0.000030310
     57        1          -0.000017772    0.000040491    0.000019692
     58        6          -0.000054582   -0.000012361    0.000021496
     59        1           0.000029105   -0.000023553   -0.000013840
     60        1           0.000001252    0.000032518    0.000001690
     61        1           0.000001892    0.000015590   -0.000004757
     62        6          -0.000023050   -0.000001874   -0.000003959
     63        1          -0.000007761    0.000008285   -0.000000521
     64        1           0.000013528   -0.000004054    0.000000234
     65        1           0.000001728    0.000001830    0.000007233
     66        6           0.000058933   -0.000043418   -0.000071777
     67        1          -0.000007891    0.000000926    0.000009032
     68        1          -0.000002010    0.000005596    0.000010985
     69        6          -0.000084458    0.000028999    0.000070821
     70        1           0.000019505   -0.000011145   -0.000003121
     71        1           0.000003925    0.000008357   -0.000017252
     72        8           0.000002411    0.000104826    0.000015397
     73        6           0.000003372   -0.000102919    0.000027065
     74        7          -0.000017718    0.000008176   -0.000027889
     75        1          -0.000008315    0.000027017   -0.000021454
     76        1           0.000022365   -0.000020829    0.000030748
     77        6          -0.000001219    0.000024656    0.000037997
     78        1           0.000000216   -0.000011080   -0.000012299
     79        1           0.000000789   -0.000000321   -0.000006833
     80        1          -0.000005180    0.000003225   -0.000009216
     81       29           0.000053011   -0.000051027    0.000005136
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000150391 RMS     0.000035119

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000138074 RMS     0.000020695
 Search for a local minimum.
 Step number  42 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
                                                     32   33   34   35   36
                                                     37   38   39   40   41
                                                     42
 DE= -7.97D-07 DEPred=-1.59D-06 R= 5.02D-01
 TightC=F SS=  1.41D+00  RLast= 5.06D-02 DXNew= 9.6634D-02 1.5190D-01
 Trust test= 5.02D-01 RLast= 5.06D-02 DXMaxT set to 9.66D-02
 ITU=  1 -1 -1 -1 -1  0  1  1  1  1  1  1  1  1 -1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0 -1  0 -1
 ITU=  1  0
     Eigenvalues ---    0.00051   0.00073   0.00195   0.00215   0.00230
     Eigenvalues ---    0.00231   0.00234   0.00247   0.00293   0.00305
     Eigenvalues ---    0.00368   0.00491   0.00553   0.00562   0.00713
     Eigenvalues ---    0.00755   0.00831   0.00969   0.01135   0.01159
     Eigenvalues ---    0.01252   0.01372   0.01394   0.01427   0.01551
     Eigenvalues ---    0.01645   0.01742   0.01802   0.01836   0.01909
     Eigenvalues ---    0.01982   0.01987   0.02026   0.02064   0.02185
     Eigenvalues ---    0.02226   0.02262   0.02312   0.02339   0.02481
     Eigenvalues ---    0.02553   0.02631   0.02893   0.03103   0.03299
     Eigenvalues ---    0.03422   0.03588   0.03726   0.03885   0.03934
     Eigenvalues ---    0.04036   0.04099   0.04281   0.04357   0.04497
     Eigenvalues ---    0.04717   0.04749   0.04802   0.05051   0.05188
     Eigenvalues ---    0.05239   0.05329   0.05386   0.05388   0.05405
     Eigenvalues ---    0.05431   0.05454   0.05477   0.05481   0.05517
     Eigenvalues ---    0.05528   0.05727   0.05862   0.06177   0.06777
     Eigenvalues ---    0.06923   0.07296   0.07386   0.07493   0.07617
     Eigenvalues ---    0.07739   0.08364   0.08466   0.08785   0.09318
     Eigenvalues ---    0.09437   0.09542   0.09790   0.09904   0.09941
     Eigenvalues ---    0.10286   0.10504   0.10894   0.11110   0.11933
     Eigenvalues ---    0.12227   0.12325   0.12766   0.12853   0.12935
     Eigenvalues ---    0.13339   0.13487   0.13636   0.14801   0.15016
     Eigenvalues ---    0.15747   0.15882   0.15949   0.15966   0.15979
     Eigenvalues ---    0.15981   0.15990   0.15996   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16005
     Eigenvalues ---    0.16005   0.16007   0.16009   0.16011   0.16016
     Eigenvalues ---    0.16027   0.16038   0.16070   0.16085   0.16117
     Eigenvalues ---    0.16175   0.16287   0.16564   0.16817   0.18356
     Eigenvalues ---    0.20394   0.21558   0.21696   0.21847   0.21974
     Eigenvalues ---    0.22126   0.22431   0.22751   0.22858   0.22889
     Eigenvalues ---    0.23166   0.23217   0.23596   0.23967   0.24117
     Eigenvalues ---    0.24689   0.24820   0.24943   0.25088   0.25485
     Eigenvalues ---    0.25855   0.26798   0.27763   0.28150   0.28170
     Eigenvalues ---    0.28237   0.28258   0.28329   0.28620   0.29699
     Eigenvalues ---    0.30113   0.30765   0.31354   0.31735   0.31997
     Eigenvalues ---    0.33533   0.33601   0.33615   0.33626   0.33634
     Eigenvalues ---    0.33638   0.33645   0.33733   0.33755   0.33855
     Eigenvalues ---    0.33904   0.33937   0.33952   0.33958   0.33978
     Eigenvalues ---    0.33999   0.34013   0.34023   0.34045   0.34058
     Eigenvalues ---    0.34066   0.34109   0.34117   0.34152   0.34176
     Eigenvalues ---    0.34182   0.34196   0.34271   0.34276   0.34291
     Eigenvalues ---    0.34403   0.34471   0.35181   0.35558   0.36274
     Eigenvalues ---    0.36339   0.36387   0.36524   0.39591   0.40059
     Eigenvalues ---    0.42589   0.42738   0.43260   0.45294   0.45328
     Eigenvalues ---    0.45433   0.45608   0.45619   0.45832   0.45921
     Eigenvalues ---    0.49252   0.49395   0.49777   0.49972   0.51982
     Eigenvalues ---    0.53093   0.55194   0.55210   0.55517   0.57469
     Eigenvalues ---    0.72433   0.74531   0.76103   0.805891000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    42   41   40   39   38
 RFO step:  Lambda=-6.21077092D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.70031    0.25076   -2.80896    1.56507    0.29283
 Iteration  1 RMS(Cart)=  0.00907396 RMS(Int)=  0.00001405
 Iteration  2 RMS(Cart)=  0.00004952 RMS(Int)=  0.00000371
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000371
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00001   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00001   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00002   0.00000   0.00000   0.00000   1.76856
    X7        4.76000  -0.00001   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00000   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902  -0.00003   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00002   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248  -0.00003   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00001   0.00000   0.00000   0.00000   4.71564
    R1        2.91588   0.00001   0.00005  -0.00002   0.00003   2.91591
    R2        2.07330   0.00000   0.00007  -0.00001   0.00007   2.07338
    R3        2.07887   0.00000  -0.00002   0.00001  -0.00001   2.07886
    R4        2.07372   0.00000   0.00000   0.00000  -0.00001   2.07371
    R5        2.91217  -0.00001   0.00001  -0.00003  -0.00001   2.91216
    R6        2.07734   0.00000  -0.00005   0.00001  -0.00004   2.07730
    R7        2.07342   0.00000  -0.00001   0.00000  -0.00001   2.07341
    R8        2.88179  -0.00001  -0.00016   0.00000  -0.00016   2.88163
    R9        2.07572   0.00000  -0.00006   0.00001  -0.00005   2.07567
   R10        2.08032   0.00000   0.00004  -0.00001   0.00003   2.08034
   R11        2.37393  -0.00006   0.00012  -0.00004   0.00008   2.37401
   R12        2.56426   0.00003   0.00014  -0.00001   0.00013   2.56439
   R13        5.92970  -0.00005  -0.01556  -0.00259  -0.01815   5.91155
   R14        2.05344   0.00009   0.00115  -0.00007   0.00108   2.05452
   R15        2.91871   0.00001  -0.00017   0.00010  -0.00007   2.91864
   R16        2.07118   0.00000   0.00003   0.00000   0.00003   2.07121
   R17        2.07106   0.00000  -0.00002   0.00000  -0.00002   2.07103
   R18        2.07303   0.00000   0.00005  -0.00001   0.00003   2.07307
   R19        2.84381   0.00000  -0.00004   0.00004   0.00000   2.84381
   R20        2.08054  -0.00001   0.00001  -0.00002   0.00000   2.08054
   R21        2.08036  -0.00001   0.00004  -0.00002   0.00003   2.08039
   R22        2.61766  -0.00004  -0.00008  -0.00003  -0.00010   2.61755
   R23        2.66046   0.00008   0.00000   0.00010   0.00010   2.66057
   R24        2.65258   0.00000   0.00019  -0.00003   0.00016   2.65274
   R25        2.03727   0.00002  -0.00001  -0.00005  -0.00007   2.03721
   R26        2.59757  -0.00001  -0.00010  -0.00003  -0.00013   2.59743
   R27        1.91266   0.00000   0.00000   0.00000   0.00000   1.91266
   R28        2.53018  -0.00001   0.00006   0.00000   0.00006   2.53024
   R29        2.03644   0.00000   0.00002   0.00000   0.00002   2.03647
   R30        3.87738   0.00000  -0.00087  -0.00120  -0.00206   3.87532
   R31        2.91592  -0.00001  -0.00002  -0.00004  -0.00007   2.91585
   R32        2.07280   0.00000   0.00003  -0.00001   0.00002   2.07282
   R33        2.07262   0.00001   0.00002   0.00000   0.00002   2.07264
   R34        2.07006   0.00000  -0.00003   0.00001  -0.00002   2.07004
   R35        2.84558   0.00000   0.00000   0.00001   0.00001   2.84559
   R36        2.07975   0.00000  -0.00001   0.00000  -0.00001   2.07974
   R37        2.07983   0.00000   0.00003  -0.00001   0.00003   2.07985
   R38        2.61980  -0.00002  -0.00003   0.00000  -0.00002   2.61978
   R39        2.65642   0.00004  -0.00005   0.00006   0.00001   2.65643
   R40        2.64417   0.00001   0.00014   0.00002   0.00016   2.64433
   R41        2.03334   0.00000  -0.00002   0.00001  -0.00001   2.03333
   R42        2.59609  -0.00001  -0.00008  -0.00002  -0.00010   2.59598
   R43        1.91283   0.00000   0.00000   0.00000   0.00000   1.91283
   R44        2.52748   0.00000   0.00002   0.00001   0.00003   2.52751
   R45        2.03538   0.00000  -0.00004  -0.00001  -0.00004   2.03533
   R46        3.77827   0.00006  -0.00005   0.00052   0.00048   3.77875
   R47        1.84935   0.00002   0.00012  -0.00003   0.00009   1.84943
   R48        2.63268  -0.00004  -0.00234   0.00000  -0.00234   2.63034
   R49        3.62838   0.00005   0.00106   0.00031   0.00137   3.62975
   R50        2.38879  -0.00006  -0.00021  -0.00010  -0.00031   2.38848
   R51        2.59704  -0.00003   0.00044   0.00012   0.00057   2.59761
   R52        2.86904   0.00002   0.00008   0.00003   0.00011   2.86914
   R53        4.74688   0.00014   0.01650   0.00776   0.02426   4.77114
   R54        2.76186   0.00003  -0.00005   0.00005   0.00000   2.76186
   R55        1.91389   0.00000   0.00000   0.00000   0.00000   1.91388
   R56        2.89841   0.00000   0.00011  -0.00008   0.00004   2.89845
   R57        2.07327   0.00001   0.00003  -0.00005  -0.00002   2.07325
   R58        2.07136   0.00000   0.00001   0.00002   0.00003   2.07139
   R59        2.42182  -0.00002   0.00049   0.00013   0.00062   2.42244
   R60        2.54987   0.00004  -0.00058  -0.00003  -0.00061   2.54926
   R61        4.51139   0.00000  -0.01515  -0.00815  -0.02331   4.48807
   R62        1.91641   0.00000   0.00002   0.00000   0.00002   1.91643
   R63        2.78951  -0.00001   0.00017   0.00003   0.00020   2.78971
   R64        2.06625   0.00000  -0.00003   0.00000  -0.00003   2.06622
   R65        2.06909   0.00001   0.00002   0.00002   0.00004   2.06913
   R66        2.07091  -0.00001  -0.00005   0.00001  -0.00004   2.07087
   R67        2.07149   0.00000  -0.00004   0.00000  -0.00005   2.07144
   R68        2.06937   0.00000   0.00006   0.00000   0.00007   2.06944
   R69        2.06931   0.00000  -0.00001   0.00000  -0.00001   2.06930
   R70        2.08146   0.00000   0.00003  -0.00001   0.00003   2.08149
   R71        2.07511   0.00000   0.00002  -0.00001   0.00002   2.07513
   R72        2.92632  -0.00005  -0.00028  -0.00003  -0.00031   2.92602
   R73        2.91656   0.00000   0.00003  -0.00001   0.00002   2.91658
   R74        2.07927   0.00002  -0.00004   0.00004   0.00000   2.07927
   R75        2.06883  -0.00001   0.00007   0.00001   0.00007   2.06890
   R76        2.88175  -0.00001  -0.00003   0.00002  -0.00002   2.88174
   R77        2.39943  -0.00004  -0.00007  -0.00006  -0.00013   2.39930
   R78        4.19748   0.00001   0.00362   0.00133   0.00495   4.20243
   R79        2.57495   0.00001   0.00019   0.00010   0.00028   2.57524
   R80        1.90939   0.00000   0.00001  -0.00002  -0.00002   1.90937
   R81        1.93344  -0.00004  -0.00019  -0.00012  -0.00030   1.93314
   R82        2.07450   0.00001  -0.00002   0.00001  -0.00001   2.07449
   R83        2.07302  -0.00001   0.00002  -0.00002   0.00001   2.07303
   R84        2.07560   0.00001   0.00000   0.00000   0.00000   2.07560
    A1        1.93132  -0.00001  -0.00009   0.00004  -0.00006   1.93126
    A2        1.93871  -0.00001  -0.00003  -0.00002  -0.00005   1.93866
    A3        1.93601   0.00000   0.00024  -0.00007   0.00017   1.93618
    A4        1.89558   0.00001   0.00002   0.00003   0.00005   1.89563
    A5        1.88196   0.00000  -0.00013   0.00002  -0.00010   1.88186
    A6        1.87830   0.00000  -0.00001   0.00000  -0.00001   1.87829
    A7        1.97865   0.00000  -0.00041   0.00002  -0.00039   1.97825
    A8        1.91035   0.00000   0.00013   0.00001   0.00013   1.91048
    A9        1.90723   0.00000   0.00004  -0.00002   0.00001   1.90725
   A10        1.89370   0.00000   0.00022   0.00001   0.00023   1.89392
   A11        1.90047   0.00000   0.00005  -0.00004   0.00001   1.90048
   A12        1.87035   0.00000   0.00001   0.00002   0.00003   1.87038
   A13        1.99479   0.00000  -0.00019  -0.00005  -0.00024   1.99454
   A14        1.94367   0.00000   0.00009   0.00003   0.00012   1.94379
   A15        1.92381   0.00000   0.00014  -0.00007   0.00008   1.92388
   A16        1.88802   0.00000  -0.00004   0.00005   0.00002   1.88804
   A17        1.85710   0.00000  -0.00009   0.00004  -0.00005   1.85705
   A18        1.84882   0.00000   0.00010   0.00000   0.00009   1.84892
   A19        2.16618   0.00001   0.00013   0.00002   0.00015   2.16633
   A20        1.97398   0.00000   0.00029   0.00002   0.00031   1.97429
   A21        2.14268  -0.00001  -0.00042  -0.00004  -0.00046   2.14222
   A22        1.59603   0.00005   0.00281   0.00035   0.00315   1.59918
   A23        1.99469  -0.00002  -0.00119  -0.00025  -0.00144   1.99325
   A24        1.94489  -0.00002   0.00004  -0.00009  -0.00004   1.94484
   A25        1.92169   0.00001   0.00000   0.00006   0.00005   1.92174
   A26        1.93707   0.00000   0.00006  -0.00002   0.00005   1.93711
   A27        1.89118   0.00000   0.00017  -0.00003   0.00015   1.89132
   A28        1.88214   0.00001  -0.00020   0.00008  -0.00012   1.88202
   A29        1.88503   0.00000  -0.00008   0.00000  -0.00008   1.88495
   A30        1.95881  -0.00003   0.00018   0.00001   0.00019   1.95901
   A31        1.90525   0.00001   0.00015  -0.00008   0.00007   1.90532
   A32        1.91141   0.00001  -0.00007   0.00005  -0.00002   1.91139
   A33        1.90859   0.00001  -0.00022   0.00000  -0.00022   1.90837
   A34        1.91892   0.00000  -0.00005   0.00001  -0.00004   1.91888
   A35        1.85807   0.00000  -0.00001   0.00001   0.00000   1.85807
   A36        2.29465   0.00005   0.00034   0.00006   0.00040   2.29505
   A37        2.15449  -0.00004  -0.00040  -0.00001  -0.00042   2.15408
   A38        1.83348  -0.00001   0.00006  -0.00005   0.00001   1.83349
   A39        1.90605   0.00001  -0.00011   0.00001  -0.00010   1.90594
   A40        2.25499   0.00002   0.00008   0.00009   0.00017   2.25516
   A41        2.12048  -0.00002  -0.00001  -0.00010  -0.00010   2.12038
   A42        1.90063  -0.00001   0.00008   0.00003   0.00011   1.90075
   A43        2.18965  -0.00001   0.00008  -0.00006   0.00001   2.18967
   A44        2.19271   0.00003  -0.00016   0.00003  -0.00014   2.19257
   A45        1.90709   0.00000  -0.00008  -0.00005  -0.00013   1.90695
   A46        2.18723   0.00002   0.00011   0.00017   0.00028   2.18751
   A47        2.18830  -0.00002  -0.00005  -0.00012  -0.00017   2.18813
   A48        1.87748   0.00001   0.00005   0.00005   0.00011   1.87759
   A49        2.11899   0.00001   0.00031   0.00023   0.00054   2.11954
   A50        2.27431  -0.00002  -0.00052  -0.00034  -0.00086   2.27345
   A51        1.94074   0.00001   0.00001   0.00000   0.00001   1.94075
   A52        1.94121   0.00001   0.00008   0.00000   0.00007   1.94128
   A53        1.92308   0.00000  -0.00004   0.00003  -0.00001   1.92307
   A54        1.89076  -0.00001  -0.00002  -0.00002  -0.00005   1.89071
   A55        1.88403   0.00000  -0.00006   0.00002  -0.00004   1.88399
   A56        1.88201  -0.00001   0.00003  -0.00002   0.00001   1.88202
   A57        1.97237   0.00000   0.00018   0.00002   0.00021   1.97258
   A58        1.90434   0.00000   0.00010  -0.00004   0.00006   1.90440
   A59        1.90506   0.00000  -0.00006   0.00001  -0.00005   1.90501
   A60        1.91105   0.00000  -0.00017   0.00003  -0.00014   1.91091
   A61        1.91061   0.00000  -0.00007  -0.00003  -0.00010   1.91050
   A62        1.85683   0.00000   0.00001   0.00000   0.00001   1.85684
   A63        2.31426   0.00002   0.00034   0.00006   0.00041   2.31467
   A64        2.14037  -0.00001  -0.00034  -0.00007  -0.00042   2.13995
   A65        1.82854  -0.00001   0.00000   0.00001   0.00001   1.82855
   A66        1.91208   0.00002   0.00002  -0.00001   0.00001   1.91209
   A67        2.25389  -0.00001  -0.00006   0.00002  -0.00004   2.25385
   A68        2.11713  -0.00001   0.00003  -0.00001   0.00002   2.11715
   A69        1.90096  -0.00001   0.00001  -0.00002  -0.00001   1.90095
   A70        2.18949   0.00000   0.00009  -0.00004   0.00004   2.18953
   A71        2.19268   0.00001  -0.00010   0.00006  -0.00004   2.19264
   A72        1.91001   0.00002   0.00008   0.00002   0.00010   1.91010
   A73        2.18875   0.00000   0.00004  -0.00006  -0.00002   2.18872
   A74        2.18433  -0.00001  -0.00011   0.00004  -0.00008   2.18426
   A75        1.87319  -0.00001  -0.00011   0.00000  -0.00011   1.87307
   A76        2.19924   0.00003  -0.00011   0.00014   0.00004   2.19928
   A77        2.20989  -0.00002   0.00026  -0.00014   0.00011   2.21000
   A78        1.87705  -0.00001  -0.00068  -0.00037  -0.00106   1.87598
   A79        1.93594   0.00005  -0.00149   0.00037  -0.00111   1.93483
   A80        2.02984  -0.00002   0.00001  -0.00051  -0.00051   2.02933
   A81        1.60682  -0.00001   0.00414   0.00058   0.00472   1.61154
   A82        2.12165   0.00000   0.00010  -0.00009   0.00002   2.12166
   A83        2.12591   0.00000   0.00016   0.00014   0.00030   2.12621
   A84        2.03558   0.00000  -0.00025  -0.00005  -0.00031   2.03527
   A85        2.20512  -0.00001  -0.00595  -0.00240  -0.00834   2.19678
   A86        2.13263   0.00006  -0.00010   0.00001  -0.00009   2.13254
   A87        2.07589  -0.00003  -0.00012   0.00002  -0.00011   2.07579
   A88        2.07252  -0.00003   0.00017  -0.00005   0.00012   2.07264
   A89        1.99969  -0.00003  -0.00028  -0.00003  -0.00031   1.99939
   A90        1.89902   0.00003  -0.00011   0.00005  -0.00006   1.89895
   A91        1.90534  -0.00001   0.00030   0.00003   0.00034   1.90568
   A92        1.81652   0.00002  -0.00008   0.00011   0.00003   1.81655
   A93        1.93642   0.00002   0.00010  -0.00005   0.00005   1.93647
   A94        1.90306  -0.00001   0.00005  -0.00011  -0.00006   1.90300
   A95        2.11491  -0.00004  -0.00060   0.00012  -0.00048   2.11443
   A96        2.02104   0.00000   0.00062   0.00025   0.00087   2.02191
   A97        2.14599   0.00004   0.00000  -0.00036  -0.00037   2.14562
   A98        1.97374   0.00010   0.00226   0.00153   0.00379   1.97753
   A99        2.05904   0.00001  -0.00023   0.00009  -0.00014   2.05890
   A100       2.16513   0.00000   0.00038  -0.00012   0.00026   2.16538
   A101       2.04717  -0.00001   0.00000   0.00009   0.00008   2.04725
   A102       1.89459   0.00000  -0.00015   0.00000  -0.00015   1.89444
   A103       1.92093   0.00001   0.00006   0.00008   0.00014   1.92108
   A104       1.92255   0.00000  -0.00011  -0.00001  -0.00012   1.92243
   A105       1.89483   0.00000   0.00007   0.00000   0.00007   1.89490
   A106       1.90897  -0.00002  -0.00007  -0.00010  -0.00016   1.90881
   A107       1.92150   0.00001   0.00019   0.00002   0.00021   1.92171
   A108       1.90226   0.00002  -0.00011   0.00011  -0.00001   1.90225
   A109       1.90607  -0.00002  -0.00001  -0.00011  -0.00012   1.90595
   A110       1.97835   0.00000   0.00008   0.00002   0.00010   1.97845
   A111       1.87322   0.00000  -0.00007  -0.00001  -0.00009   1.87314
   A112       1.89536   0.00000   0.00014   0.00003   0.00017   1.89552
   A113       1.90571   0.00001  -0.00003  -0.00003  -0.00006   1.90565
   A114       1.84251   0.00000  -0.00014  -0.00001  -0.00016   1.84235
   A115       1.93276   0.00001   0.00016   0.00004   0.00019   1.93295
   A116       1.91841  -0.00002   0.00001  -0.00003  -0.00002   1.91839
   A117       1.88003   0.00000  -0.00008   0.00008   0.00000   1.88003
   A118       1.90696   0.00000   0.00003  -0.00002   0.00000   1.90697
   A119       1.97768   0.00001   0.00001  -0.00004  -0.00003   1.97766
   A120       1.91870  -0.00002   0.00009   0.00004   0.00013   1.91883
   A121       1.92269   0.00001   0.00001  -0.00001   0.00000   1.92270
   A122       2.02142   0.00006   0.00057   0.00013   0.00070   2.02211
   A123       1.86392   0.00000  -0.00010  -0.00016  -0.00026   1.86366
   A124       1.87149  -0.00001  -0.00040   0.00006  -0.00034   1.87114
   A125       1.85828  -0.00004  -0.00024  -0.00008  -0.00031   1.85797
   A126       2.35720   0.00010  -0.00117  -0.00052  -0.00169   2.35551
   A127       2.10581  -0.00001  -0.00026   0.00020  -0.00006   2.10575
   A128       2.06808   0.00006   0.00033  -0.00004   0.00029   2.06836
   A129       2.10906  -0.00005  -0.00006  -0.00017  -0.00023   2.10883
   A130       2.11251   0.00005   0.00016   0.00018   0.00033   2.11284
   A131       2.06716  -0.00003  -0.00026  -0.00010  -0.00036   2.06680
   A132       2.09912  -0.00002   0.00022  -0.00009   0.00012   2.09925
   A133       1.93134  -0.00001   0.00001  -0.00003  -0.00002   1.93132
   A134       1.93558   0.00000   0.00009   0.00001   0.00010   1.93568
   A135       1.94587  -0.00001  -0.00001  -0.00005  -0.00006   1.94581
   A136       1.88235   0.00001  -0.00008   0.00005  -0.00003   1.88232
   A137       1.88224   0.00000  -0.00001   0.00001   0.00000   1.88224
   A138       1.88412   0.00000   0.00000   0.00002   0.00001   1.88413
   A139       1.72362  -0.00001  -0.00120  -0.00015  -0.00135   1.72227
   A140       1.58184   0.00001  -0.00046  -0.00046  -0.00092   1.58091
   A141       1.51792   0.00003  -0.00249  -0.00130  -0.00378   1.51414
   A142       1.66978   0.00000  -0.00211  -0.00045  -0.00255   1.66723
   A143       2.96976   0.00000   0.00096   0.00031   0.00124   2.97100
   A144       1.45769  -0.00003  -0.00158  -0.00073  -0.00230   1.45539
   A145       1.55158   0.00001   0.00051   0.00009   0.00061   1.55219
   A146       1.53320  -0.00003   0.00109   0.00025   0.00133   1.53453
   A147       1.64217   0.00003  -0.00016   0.00000  -0.00015   1.64202
   A148       1.42039  -0.00001   0.00082   0.00036   0.00118   1.42157
   A149       1.64417   0.00003   0.00148   0.00080   0.00226   1.64643
   A150       1.49249  -0.00004   0.00195   0.00084   0.00278   1.49527
   A151       1.62363   0.00003   0.00270   0.00100   0.00371   1.62734
   A152       3.17451   0.00000  -0.00109  -0.00029  -0.00139   3.17312
   A153       3.27521   0.00000  -0.00069  -0.00005  -0.00074   3.27446
   A154       3.18770   0.00002  -0.00459  -0.00175  -0.00634   3.18137
   A155       3.21239  -0.00003  -0.00091  -0.00046  -0.00136   3.21103
   A156       3.28960   0.00002   0.00072   0.00058   0.00131   3.29091
   A157       3.28733   0.00006   0.00124   0.00076   0.00201   3.28933
    D1        1.07220   0.00000  -0.00034  -0.00006  -0.00040   1.07180
    D2       -3.09424   0.00000  -0.00025  -0.00003  -0.00028  -3.09452
    D3       -1.05098   0.00000  -0.00015  -0.00001  -0.00016  -1.05113
    D4       -1.03471   0.00000  -0.00028  -0.00011  -0.00039  -1.03510
    D5        1.08203   0.00000  -0.00019  -0.00008  -0.00027   1.08176
    D6        3.12529   0.00000  -0.00009  -0.00006  -0.00015   3.12515
    D7       -3.12298   0.00000  -0.00040  -0.00005  -0.00046  -3.12344
    D8       -1.00624   0.00000  -0.00031  -0.00002  -0.00033  -1.00657
    D9        1.03703   0.00000  -0.00021   0.00000  -0.00021   1.03681
   D10       -1.23459   0.00000   0.00096   0.00034   0.00129  -1.23330
   D11        0.91146   0.00000   0.00084   0.00039   0.00123   0.91269
   D12        2.95822   0.00000   0.00110   0.00037   0.00147   2.95969
   D13        2.92252   0.00000   0.00092   0.00031   0.00122   2.92375
   D14       -1.21461   0.00000   0.00079   0.00036   0.00116  -1.21345
   D15        0.83216   0.00000   0.00106   0.00034   0.00140   0.83355
   D16        0.89237   0.00000   0.00076   0.00029   0.00106   0.89342
   D17        3.03842   0.00000   0.00064   0.00035   0.00099   3.03941
   D18       -1.19800   0.00000   0.00090   0.00032   0.00123  -1.19677
   D19       -0.27316   0.00000  -0.00449   0.00042  -0.00407  -0.27723
   D20        2.89585   0.00001  -0.00431   0.00039  -0.00392   2.89193
   D21       -2.44907   0.00001  -0.00444   0.00037  -0.00407  -2.45314
   D22        0.71993   0.00001  -0.00426   0.00035  -0.00392   0.71601
   D23        1.85422   0.00001  -0.00449   0.00033  -0.00416   1.85006
   D24       -1.25996   0.00001  -0.00431   0.00030  -0.00401  -1.26397
   D25       -2.83197  -0.00001  -0.00189  -0.00013  -0.00203  -2.83399
   D26        0.27964  -0.00002  -0.00208  -0.00010  -0.00218   0.27746
   D27        3.01669   0.00001   0.00042  -0.00005   0.00036   3.01705
   D28       -0.09791   0.00001   0.00059  -0.00008   0.00050  -0.09741
   D29       -0.65277   0.00001   0.00655   0.00014   0.00669  -0.64608
   D30       -0.53526  -0.00001   0.00721   0.00027   0.00747  -0.52779
   D31        1.66489   0.00003   0.00431  -0.00008   0.00421   1.66910
   D32       -0.98781   0.00000   0.00107  -0.00023   0.00085  -0.98696
   D33        1.13108   0.00000   0.00102  -0.00027   0.00075   1.13183
   D34       -3.12414   0.00000   0.00106  -0.00028   0.00078  -3.12336
   D35       -3.08680   0.00000   0.00083  -0.00017   0.00066  -3.08615
   D36       -0.96791   0.00000   0.00078  -0.00022   0.00056  -0.96735
   D37        1.06005   0.00001   0.00082  -0.00023   0.00059   1.06064
   D38        1.11013   0.00000   0.00089  -0.00020   0.00069   1.11082
   D39       -3.05416   0.00000   0.00084  -0.00024   0.00060  -3.05357
   D40       -1.02620   0.00000   0.00088  -0.00025   0.00063  -1.02557
   D41        0.08766   0.00001  -0.00450  -0.00080  -0.00531   0.08235
   D42       -3.09572   0.00001  -0.00478  -0.00081  -0.00560  -3.10132
   D43       -2.02932   0.00001  -0.00466  -0.00071  -0.00537  -2.03469
   D44        1.07049   0.00001  -0.00495  -0.00072  -0.00566   1.06482
   D45        2.21972   0.00000  -0.00450  -0.00073  -0.00523   2.21450
   D46       -0.96366   0.00000  -0.00478  -0.00073  -0.00551  -0.96917
   D47        3.10342   0.00003  -0.00057   0.00019  -0.00038   3.10304
   D48        0.02418   0.00002   0.00013   0.00018   0.00032   0.02449
   D49       -0.00207   0.00002  -0.00032   0.00020  -0.00012  -0.00219
   D50       -3.08131   0.00002   0.00039   0.00019   0.00058  -3.08074
   D51       -3.10184  -0.00002   0.00046   0.00006   0.00052  -3.10133
   D52        0.01972  -0.00001   0.00022  -0.00007   0.00015   0.01987
   D53        0.00733  -0.00002   0.00025   0.00005   0.00030   0.00764
   D54        3.12890   0.00000   0.00001  -0.00007  -0.00006   3.12883
   D55       -0.00403  -0.00002   0.00028  -0.00039  -0.00011  -0.00414
   D56       -2.99342  -0.00003   0.00130  -0.00002   0.00128  -2.99213
   D57        3.08091  -0.00001  -0.00036  -0.00037  -0.00073   3.08018
   D58        0.09152  -0.00002   0.00066   0.00000   0.00066   0.09219
   D59       -0.01018   0.00001  -0.00008  -0.00030  -0.00038  -0.01056
   D60        3.09665   0.00002  -0.00075  -0.00015  -0.00090   3.09576
   D61       -3.13170  -0.00001   0.00015  -0.00017  -0.00002  -3.13172
   D62       -0.02486   0.00000  -0.00051  -0.00002  -0.00053  -0.02540
   D63        0.00869   0.00001  -0.00012   0.00042   0.00030   0.00899
   D64        2.97977   0.00002  -0.00116   0.00008  -0.00108   2.97869
   D65       -3.09812  -0.00001   0.00055   0.00026   0.00080  -3.09732
   D66       -0.12704   0.00000  -0.00049  -0.00008  -0.00057  -0.12762
   D67       -2.17106   0.00003   0.00039   0.00025   0.00064  -2.17042
   D68        1.02245   0.00002   0.00246   0.00117   0.00361   1.02607
   D69        2.66414   0.00005   0.00231   0.00118   0.00349   2.66763
   D70       -0.62318   0.00000   0.00106   0.00042   0.00148  -0.62170
   D71        1.16124   0.00002   0.00158   0.00065   0.00224   1.16348
   D72       -1.92844   0.00001   0.00366   0.00157   0.00522  -1.92322
   D73       -0.28675   0.00004   0.00350   0.00159   0.00509  -0.28166
   D74        2.70911  -0.00001   0.00226   0.00082   0.00308   2.71219
   D75       -1.05305   0.00000  -0.00037   0.00015  -0.00022  -1.05327
   D76        3.09973   0.00000  -0.00035   0.00012  -0.00023   3.09951
   D77        1.07730   0.00000  -0.00038   0.00014  -0.00025   1.07706
   D78        1.05583   0.00000  -0.00034   0.00012  -0.00022   1.05561
   D79       -1.07457   0.00000  -0.00032   0.00009  -0.00023  -1.07480
   D80       -3.09700   0.00000  -0.00035   0.00010  -0.00025  -3.09725
   D81       -3.14131   0.00000  -0.00028   0.00011  -0.00017  -3.14148
   D82        1.01147   0.00000  -0.00026   0.00008  -0.00018   1.01129
   D83       -1.01096   0.00000  -0.00029   0.00009  -0.00020  -1.01116
   D84       -0.07456  -0.00001   0.00128  -0.00030   0.00098  -0.07358
   D85        3.07291  -0.00001   0.00132  -0.00037   0.00094   3.07385
   D86        2.05208   0.00000   0.00141  -0.00031   0.00110   2.05318
   D87       -1.08364  -0.00001   0.00145  -0.00038   0.00107  -1.08257
   D88       -2.20179   0.00000   0.00128  -0.00031   0.00097  -2.20082
   D89        0.94567  -0.00001   0.00132  -0.00038   0.00094   0.94661
   D90       -3.13812   0.00000   0.00032  -0.00010   0.00021  -3.13791
   D91       -0.01128  -0.00001  -0.00031  -0.00001  -0.00032  -0.01160
   D92       -0.00165   0.00000   0.00029  -0.00004   0.00024  -0.00141
   D93        3.12520   0.00000  -0.00035   0.00005  -0.00029   3.12491
   D94        3.13663   0.00000  -0.00017   0.00004  -0.00013   3.13650
   D95        0.00622   0.00001  -0.00050   0.00036  -0.00014   0.00607
   D96       -0.00049   0.00000  -0.00014  -0.00002  -0.00015  -0.00065
   D97       -3.13090   0.00001  -0.00047   0.00030  -0.00017  -3.13107
   D98        0.00324   0.00000  -0.00033   0.00009  -0.00024   0.00299
   D99        3.10248   0.00001   0.00061   0.00008   0.00070   3.10317
   D100      -3.12497   0.00001   0.00024   0.00000   0.00024  -3.12473
   D101      -0.02573   0.00001   0.00119  -0.00001   0.00118  -0.02455
   D102       0.00255   0.00000  -0.00006   0.00007   0.00001   0.00256
   D103      -3.12447  -0.00001   0.00021   0.00001   0.00022  -3.12425
   D104       3.13294  -0.00001   0.00027  -0.00025   0.00003   3.13296
   D105       0.00591  -0.00002   0.00055  -0.00031   0.00024   0.00615
   D106      -0.00352   0.00000   0.00024  -0.00010   0.00014  -0.00338
   D107      -3.10242  -0.00001  -0.00070  -0.00010  -0.00080  -3.10323
   D108       3.12355   0.00001  -0.00003  -0.00003  -0.00007   3.12349
   D109       0.02465   0.00000  -0.00098  -0.00003  -0.00101   0.02363
   D110       0.34191  -0.00001   0.00063   0.00039   0.00102   0.34293
   D111      -3.10801   0.00000  -0.01388  -0.00581  -0.01970  -3.12771
   D112       1.84133   0.00001  -0.00202  -0.00103  -0.00304   1.83829
   D113      -2.94770  -0.00004  -0.00010  -0.00019  -0.00029  -2.94798
   D114      -1.32330  -0.00001   0.00257   0.00080   0.00337  -1.31992
   D115      -2.85006  -0.00001   0.00174   0.00039   0.00213  -2.84793
   D116      -0.01680   0.00001  -0.01276  -0.00582  -0.01858  -0.03538
   D117      -1.35064   0.00001  -0.00090  -0.00103  -0.00193  -1.35257
   D118       0.14352  -0.00003   0.00102  -0.00019   0.00082   0.14434
   D119       1.76792   0.00000   0.00368   0.00080   0.00449   1.77240
   D120       0.39183   0.00001  -0.00337   0.00019  -0.00320   0.38863
   D121      -1.84566   0.00000  -0.00183   0.00086  -0.00099  -1.84665
   D122       0.24798   0.00001  -0.00475  -0.00160  -0.00636   0.24162
   D123      -2.58898   0.00000   0.00963   0.00453   0.01416  -2.57482
   D124      -1.27060  -0.00002  -0.00223  -0.00027  -0.00250  -1.27309
   D125      -2.75111   0.00003  -0.00430  -0.00115  -0.00544  -2.75655
   D126       1.91885   0.00001  -0.00688  -0.00207  -0.00895   1.90990
   D127      -1.90396  -0.00001  -0.00258  -0.00100  -0.00358  -1.90755
   D128       1.54227  -0.00002   0.01180   0.00513   0.01694   1.55920
   D129       2.86065  -0.00003  -0.00005   0.00033   0.00028   2.86093
   D130       1.38013   0.00002  -0.00212  -0.00055  -0.00267   1.37747
   D131      -0.23309  -0.00001  -0.00470  -0.00147  -0.00617  -0.23926
   D132       0.88657   0.00001  -0.00037   0.00003  -0.00035   0.88622
   D133      -2.26572   0.00002   0.00036  -0.00042  -0.00007  -2.26579
   D134       0.10441  -0.00001   0.00007  -0.00053  -0.00047   0.10394
   D135      -3.10831  -0.00001  -0.00078  -0.00092  -0.00171  -3.11001
   D136      -3.02701  -0.00001  -0.00062  -0.00011  -0.00074  -3.02774
   D137       0.04346  -0.00001  -0.00147  -0.00050  -0.00197   0.04149
   D138      -1.11301  -0.00001   0.00383   0.00107   0.00490  -1.10810
   D139       0.92844   0.00000   0.00368   0.00105   0.00473   0.93317
   D140       3.05730  -0.00001   0.00368   0.00095   0.00463   3.06193
   D141       2.01839   0.00000   0.00453   0.00064   0.00517   2.02355
   D142      -2.22335   0.00000   0.00437   0.00062   0.00499  -2.21836
   D143      -0.09449  -0.00001   0.00438   0.00052   0.00489  -0.08960
   D144       3.06171   0.00000  -0.00145  -0.00038  -0.00183   3.05988
   D145       1.33080   0.00000  -0.00066  -0.00044  -0.00111   1.32969
   D146      -1.64338   0.00000  -0.00208  -0.00094  -0.00302  -1.64639
   D147      -0.22952  -0.00002  -0.00108  -0.00050  -0.00158  -0.23110
   D148      -1.60710   0.00000  -0.00378  -0.00103  -0.00481  -1.61192
   D149       0.41739   0.00003  -0.00412  -0.00088  -0.00501   0.41239
   D150       2.49247   0.00001  -0.00394  -0.00097  -0.00492   2.48755
   D151       1.60548   0.00000  -0.00292  -0.00064  -0.00357   1.60191
   D152      -2.65321   0.00002  -0.00326  -0.00050  -0.00376  -2.65697
   D153      -0.57813   0.00001  -0.00309  -0.00059  -0.00368  -0.58181
   D154       0.72177   0.00003   0.00342   0.00233   0.00575   0.72752
   D155      -2.47199   0.00004   0.00374   0.00254   0.00627  -2.46572
   D156      -1.34982   0.00000   0.00375   0.00222   0.00597  -1.34385
   D157       1.73960   0.00001   0.00407   0.00243   0.00650   1.74609
   D158       2.88896   0.00000   0.00369   0.00232   0.00601   2.89497
   D159      -0.30481   0.00001   0.00401   0.00252   0.00653  -0.29828
   D160       0.96533  -0.00003  -0.00069  -0.00107  -0.00177   0.96357
   D161      -2.12027  -0.00004  -0.00105  -0.00131  -0.00237  -2.12264
   D162       0.02265   0.00000   0.00048   0.00029   0.00078   0.02343
   D163      -2.94934  -0.00002  -0.00053  -0.00014  -0.00068  -2.95002
   D164       3.11104   0.00000   0.00079   0.00052   0.00131   3.11235
   D165       0.13905  -0.00001  -0.00023   0.00008  -0.00014   0.13890
   D166      -2.57551   0.00001   0.00282   0.00179   0.00461  -2.57090
   D167       0.53848   0.00002   0.00063   0.00088   0.00152   0.54000
   D168      -1.11666  -0.00002   0.00118   0.00105   0.00222  -1.11444
   D169       2.17555   0.00004   0.00176   0.00156   0.00332   2.17887
   D170      -3.03894  -0.00002  -0.00184  -0.00218  -0.00402  -3.04296
   D171      -0.96738  -0.00002  -0.00181  -0.00213  -0.00394  -0.97132
   D172       1.15453   0.00000  -0.00160  -0.00205  -0.00365   1.15087
   D173       0.27119  -0.00004  -0.00283  -0.00261  -0.00544   0.26575
   D174       2.34275  -0.00003  -0.00279  -0.00257  -0.00536   2.33739
   D175      -1.81853  -0.00001  -0.00259  -0.00249  -0.00508  -1.82361
   D176       1.06799   0.00001   0.00039  -0.00013   0.00026   1.06825
   D177       3.11743   0.00000   0.00033  -0.00031   0.00002   3.11745
   D178      -1.05605   0.00000   0.00043  -0.00033   0.00011  -1.05594
   D179      -0.93872   0.00001   0.00052  -0.00018   0.00034  -0.93837
   D180       1.11073  -0.00001   0.00046  -0.00036   0.00011   1.11083
   D181      -3.06276  -0.00001   0.00057  -0.00037   0.00020  -3.06256
   D182      -3.05024   0.00000   0.00054  -0.00018   0.00036  -3.04988
   D183      -1.00080  -0.00001   0.00047  -0.00035   0.00012  -1.00068
   D184       1.10890  -0.00001   0.00058  -0.00037   0.00021   1.10911
   D185      -3.07367   0.00000   0.00137  -0.00041   0.00096  -3.07271
   D186      -0.98545   0.00000   0.00134  -0.00037   0.00097  -0.98448
   D187       1.11465   0.00001   0.00139  -0.00037   0.00101   1.11567
   D188      -1.05951  -0.00001   0.00122  -0.00046   0.00076  -1.05875
   D189       1.02872  -0.00001   0.00119  -0.00042   0.00077   1.02949
   D190       3.12882   0.00000   0.00124  -0.00042   0.00081   3.12963
   D191       1.03676   0.00000   0.00114  -0.00040   0.00074   1.03749
   D192       3.12498   0.00000   0.00111  -0.00036   0.00075   3.12573
   D193      -1.05811   0.00000   0.00116  -0.00037   0.00080  -1.05731
   D194      -2.41225  -0.00002  -0.00388  -0.00052  -0.00440  -2.41666
   D195       0.75261  -0.00001  -0.00409  -0.00021  -0.00430   0.74831
   D196       1.72189  -0.00002  -0.00408  -0.00070  -0.00478   1.71711
   D197      -1.39643  -0.00001  -0.00429  -0.00038  -0.00467  -1.40111
   D198      -0.26823   0.00000  -0.00367  -0.00051  -0.00417  -0.27241
   D199       2.89663   0.00001  -0.00388  -0.00019  -0.00407   2.89256
   D200       3.10755  -0.00002   0.00245   0.00046   0.00291   3.11046
   D201      -0.05786  -0.00003   0.00267   0.00014   0.00281  -0.05505
   D202      -3.04740   0.00000  -0.00216  -0.00031  -0.00248  -3.04988
   D203      -1.32669  -0.00001  -0.00322  -0.00043  -0.00365  -1.33034
   D204       1.64656  -0.00001  -0.00169   0.00011  -0.00158   1.64499
   D205       0.22286   0.00000  -0.00275  -0.00036  -0.00311   0.21975
   D206      -0.01611   0.00000  -0.00052   0.00004  -0.00048  -0.01659
   D207       3.02509   0.00000   0.00082  -0.00017   0.00065   3.02573
   D208      -3.13439   0.00001  -0.00073   0.00035  -0.00038  -3.13477
   D209      -0.09319   0.00001   0.00061   0.00014   0.00075  -0.09244
         Item               Value     Threshold  Converged?
 Maximum Force            0.000138     0.000450     YES
 RMS     Force            0.000021     0.000300     YES
 Maximum Displacement     0.045038     0.001800     NO 
 RMS     Displacement     0.009055     0.001200     NO 
 Predicted change in Energy=-2.703716D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.946931    0.884129    1.064385
      2          6           0       -6.218430   -0.170742   -0.028542
      3          6           0       -5.158110   -1.288023   -0.075742
      4          6           0       -3.798112   -0.840025   -0.600148
      5          8           0       -3.602888    0.229810   -1.229084
      6          8           0       -2.809218   -1.734818   -0.349300
      7          6           0       -3.125560    3.756992   -2.611160
      8          6           0       -1.788219    3.841370   -3.379150
      9          6           0       -0.745845    2.916384   -2.811237
     10          6           0       -0.810793    1.969450   -1.802408
     11          7           0        0.571660    2.838534   -3.301475
     12          6           0        1.249609    1.867214   -2.604213
     13          7           0        0.434614    1.332207   -1.686432
     14          6           0        3.931007    4.324593    1.664183
     15          6           0        4.353503    2.975724    2.282981
     16          6           0        3.585831    1.806128    1.725997
     17          6           0        2.532478    1.715958    0.829213
     18          7           0        3.862288    0.476496    2.088903
     19          6           0        2.995557   -0.356143    1.423592
     20          7           0        2.181879    0.372908    0.652024
     21          1           0       -4.989689    1.389487    0.885190
     22          1           0       -5.918448    0.421725    2.062160
     23          1           0       -6.733704    1.649032    1.075131
     24          1           0       -7.202325   -0.630249    0.142280
     25          1           0       -6.257427    0.323534   -1.007326
     26          1           0       -5.011196   -1.742460    0.913387
     27          1           0       -5.492825   -2.102842   -0.736010
     28          1           0       -3.512744    2.731791   -2.592641
     29          1           0       -3.874459    4.400386   -3.086858
     30          1           0       -3.003927    4.088959   -1.572672
     31          1           0       -1.962156    3.589318   -4.436675
     32          1           0       -1.419250    4.878456   -3.362278
     33          1           0       -1.654802    1.669557   -1.202497
     34          1           0        0.950670    3.394654   -4.057452
     35          1           0        2.265681    1.560453   -2.790835
     36          1           0        4.096326    4.332622    0.579855
     37          1           0        2.870978    4.533472    1.853032
     38          1           0        4.516721    5.140763    2.100932
     39          1           0        4.214320    3.020293    3.373786
     40          1           0        5.430049    2.822096    2.113298
     41          1           0        2.004842    2.503360    0.319948
     42          1           0        4.577254    0.182849    2.742505
     43          1           0        2.964244   -1.428580    1.518135
     44          8           0       -0.653846   -1.265109   -1.477209
     45          1           0       -0.858942   -0.806201   -2.316941
     46          1           0       -1.859425   -1.493089   -0.819911
     47          6           0        3.337965   -1.964778   -1.884368
     48          8           0        2.564208   -0.977382   -2.038863
     49          7           0        2.853073   -3.227302   -1.638547
     50          6           0        1.423851   -3.531502   -1.666855
     51          6           0        0.721294   -3.419627   -0.308023
     52          8           0        0.980233   -2.454399    0.494822
     53          7           0       -0.215412   -4.355871   -0.051393
     54          1           0        0.916079   -2.786508   -2.292007
     55          1           0        1.275729   -4.525721   -2.104000
     56          1           0        3.509614   -3.984721   -1.493637
     57          1           0       -0.376430   -5.071876   -0.751299
     58          6           0       -1.159489   -4.292257    1.081738
     59          1           0       -1.733795   -5.222299    1.108481
     60          1           0       -0.609872   -4.194626    2.023690
     61          1           0       -1.844096   -3.445910    0.955583
     62          6           0        4.846806   -1.821156   -1.973610
     63          1           0        5.115785   -1.506769   -2.988684
     64          1           0        5.174474   -1.030937   -1.289920
     65          1           0        5.385457   -2.745442   -1.739868
     66          6           0       -1.730446    0.772495    4.609559
     67          1           0       -1.682646   -0.234024    5.054400
     68          1           0       -2.569528    1.275440    5.108388
     69          6           0       -2.061333    0.689606    3.099218
     70          1           0       -3.043694    0.215213    2.955762
     71          1           0       -2.130687    1.695386    2.672345
     72          8           0       -0.720285    0.361174    1.097885
     73          6           0       -1.060770   -0.076159    2.240177
     74          7           0       -0.562719   -1.252660    2.714409
     75          1           0       -0.835811   -1.606836    3.620433
     76          1           0        0.026839   -1.815990    2.096706
     77          6           0       -0.425944    1.541540    4.907704
     78          1           0       -0.488139    2.570523    4.530308
     79          1           0       -0.238256    1.590179    5.987432
     80          1           0        0.441248    1.061368    4.434622
     81         29           0        0.687488   -0.311630   -0.486705
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0988242      0.0753104      0.0710994
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5105.8463301823 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33590 LenP2D=  121774.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001279    0.000990    0.000089 Ang=   0.19 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48892711     A.U. after   16 cycles
            NFock= 16  Conv=0.35D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33590 LenP2D=  121774.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000027858   -0.000001344   -0.000005382
      3        6           0.000010054   -0.000001594   -0.000014429
      4        6          -0.000069377   -0.000066966   -0.000006703
      5        8          -0.000000854    0.000078066    0.000001045
      6        8           0.000052566    0.000000408   -0.000013444
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000055347   -0.000049217   -0.000020205
      9        6           0.000093878    0.000016046    0.000069904
     10        6          -0.000064091   -0.000039322   -0.000015377
     11        7          -0.000085833    0.000034707   -0.000060065
     12        6           0.000019936    0.000012280   -0.000024248
     13        7           0.000074881    0.000034392   -0.000016062
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000010811   -0.000009723   -0.000003567
     16        6           0.000001578   -0.000050278    0.000008142
     17        6          -0.000018008    0.000049881    0.000029117
     18        7          -0.000046264    0.000068545   -0.000051483
     19        6           0.000074885   -0.000021950    0.000030150
     20        7           0.000005530   -0.000060575    0.000104264
     21        1           0.000022285    0.000006014   -0.000005683
     22        1           0.000009321    0.000011360    0.000005203
     23        1           0.000007533    0.000004912   -0.000004408
     24        1           0.000003115    0.000006884    0.000003762
     25        1          -0.000000993   -0.000001340    0.000001866
     26        1           0.000007365   -0.000002873    0.000012110
     27        1           0.000008645    0.000004671    0.000014648
     28        1          -0.000001272   -0.000007110   -0.000031744
     29        1           0.000007566    0.000007661   -0.000000144
     30        1          -0.000008710   -0.000011526   -0.000007036
     31        1           0.000014571    0.000006231    0.000009590
     32        1           0.000001438    0.000012152   -0.000007371
     33        1          -0.000005664    0.000027194   -0.000009116
     34        1           0.000022926   -0.000010723   -0.000002070
     35        1          -0.000002902    0.000012911    0.000028766
     36        1           0.000005540   -0.000002548    0.000001763
     37        1          -0.000000141   -0.000004475    0.000000146
     38        1           0.000000494   -0.000005816    0.000007798
     39        1           0.000002626   -0.000009600    0.000002827
     40        1           0.000003505    0.000003585    0.000002212
     41        1           0.000006557    0.000001027   -0.000000676
     42        1           0.000014371   -0.000011902    0.000033607
     43        1          -0.000016343    0.000004432   -0.000019806
     44        8           0.000028741   -0.000125686    0.000071025
     45        1           0.000081585    0.000035778   -0.000030545
     46        1          -0.000074548    0.000028476   -0.000015315
     47        6          -0.000007373    0.000023945   -0.000033919
     48        8          -0.000095872    0.000089623   -0.000013639
     49        7          -0.000040210   -0.000074990    0.000001966
     50        6           0.000073622   -0.000019710    0.000069690
     51        6          -0.000145932   -0.000105732    0.000037373
     52        8           0.000095585   -0.000009351   -0.000084485
     53        7           0.000089386    0.000099142   -0.000029360
     54        1          -0.000002973    0.000019393   -0.000034317
     55        1           0.000001749    0.000000389   -0.000003670
     56        1           0.000010869    0.000004528   -0.000023739
     57        1          -0.000011201    0.000041612    0.000021827
     58        6          -0.000070683   -0.000016580    0.000005179
     59        1           0.000027679   -0.000017706   -0.000010209
     60        1           0.000000143    0.000030391    0.000003032
     61        1           0.000000680    0.000002412   -0.000008467
     62        6          -0.000007207   -0.000010702    0.000007561
     63        1          -0.000005506    0.000013419   -0.000000655
     64        1           0.000005168   -0.000004633   -0.000000928
     65        1          -0.000002405    0.000002699    0.000009343
     66        6           0.000037323   -0.000015755   -0.000026137
     67        1          -0.000005894   -0.000002444   -0.000003770
     68        1          -0.000007348    0.000006954    0.000009627
     69        6          -0.000057192    0.000026438    0.000030354
     70        1           0.000029415   -0.000009178    0.000004933
     71        1           0.000013381    0.000014857   -0.000012911
     72        8          -0.000016942    0.000115089   -0.000039943
     73        6          -0.000034386   -0.000097635    0.000027137
     74        7          -0.000011704   -0.000034290   -0.000028470
     75        1          -0.000006756    0.000031727   -0.000032267
     76        1           0.000029181   -0.000008708    0.000040607
     77        6          -0.000008045    0.000020045    0.000042926
     78        1          -0.000000406   -0.000015536   -0.000016040
     79        1           0.000003258   -0.000001234   -0.000011627
     80        1          -0.000003523    0.000003950   -0.000000547
     81       29           0.000033825   -0.000090976   -0.000024793
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000145932 RMS     0.000036451

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000119262 RMS     0.000022325
 Search for a local minimum.
 Step number  43 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   30   31   32   33
                                                     34   35   36   37   38
                                                     39   40   41   42   43
 DE= -2.24D-06 DEPred=-2.70D-06 R= 8.27D-01
 TightC=F SS=  1.41D+00  RLast= 6.81D-02 DXNew= 1.6252D-01 2.0424D-01
 Trust test= 8.27D-01 RLast= 6.81D-02 DXMaxT set to 1.63D-01
 ITU=  1  1 -1 -1 -1 -1  0  1  1  1  1  1  1  1  1 -1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0 -1  0
 ITU= -1  1  0
     Eigenvalues ---    0.00050   0.00071   0.00175   0.00217   0.00230
     Eigenvalues ---    0.00231   0.00234   0.00249   0.00288   0.00326
     Eigenvalues ---    0.00371   0.00486   0.00515   0.00558   0.00696
     Eigenvalues ---    0.00752   0.00827   0.00951   0.01144   0.01174
     Eigenvalues ---    0.01271   0.01338   0.01391   0.01427   0.01505
     Eigenvalues ---    0.01641   0.01733   0.01804   0.01834   0.01915
     Eigenvalues ---    0.01950   0.01994   0.02003   0.02038   0.02171
     Eigenvalues ---    0.02223   0.02257   0.02302   0.02338   0.02478
     Eigenvalues ---    0.02538   0.02611   0.02907   0.03110   0.03363
     Eigenvalues ---    0.03419   0.03594   0.03722   0.03886   0.03946
     Eigenvalues ---    0.04025   0.04103   0.04281   0.04370   0.04464
     Eigenvalues ---    0.04670   0.04751   0.04766   0.04912   0.05197
     Eigenvalues ---    0.05218   0.05312   0.05386   0.05388   0.05397
     Eigenvalues ---    0.05430   0.05450   0.05477   0.05481   0.05517
     Eigenvalues ---    0.05528   0.05592   0.05965   0.06186   0.06840
     Eigenvalues ---    0.06912   0.07290   0.07380   0.07493   0.07619
     Eigenvalues ---    0.07781   0.08359   0.08462   0.08776   0.09324
     Eigenvalues ---    0.09440   0.09547   0.09855   0.09915   0.09926
     Eigenvalues ---    0.10293   0.10504   0.10838   0.11166   0.11922
     Eigenvalues ---    0.12239   0.12321   0.12741   0.12858   0.12935
     Eigenvalues ---    0.13306   0.13479   0.13656   0.14875   0.15133
     Eigenvalues ---    0.15721   0.15885   0.15953   0.15965   0.15974
     Eigenvalues ---    0.15982   0.15991   0.15995   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16005
     Eigenvalues ---    0.16006   0.16008   0.16010   0.16012   0.16016
     Eigenvalues ---    0.16028   0.16038   0.16072   0.16087   0.16115
     Eigenvalues ---    0.16150   0.16282   0.16588   0.16886   0.18232
     Eigenvalues ---    0.20329   0.21606   0.21714   0.21847   0.21970
     Eigenvalues ---    0.22130   0.22406   0.22748   0.22847   0.22888
     Eigenvalues ---    0.23197   0.23285   0.23543   0.24076   0.24553
     Eigenvalues ---    0.24643   0.24807   0.24997   0.25176   0.25480
     Eigenvalues ---    0.26152   0.26557   0.27866   0.28117   0.28170
     Eigenvalues ---    0.28237   0.28259   0.28368   0.28625   0.29743
     Eigenvalues ---    0.30120   0.30761   0.31117   0.31734   0.31970
     Eigenvalues ---    0.33532   0.33601   0.33616   0.33626   0.33634
     Eigenvalues ---    0.33638   0.33647   0.33728   0.33757   0.33863
     Eigenvalues ---    0.33904   0.33936   0.33951   0.33956   0.33979
     Eigenvalues ---    0.34007   0.34014   0.34024   0.34046   0.34060
     Eigenvalues ---    0.34079   0.34110   0.34119   0.34151   0.34176
     Eigenvalues ---    0.34184   0.34197   0.34270   0.34277   0.34291
     Eigenvalues ---    0.34395   0.34443   0.35180   0.35619   0.36275
     Eigenvalues ---    0.36339   0.36387   0.36545   0.39610   0.40076
     Eigenvalues ---    0.42577   0.42667   0.43261   0.45292   0.45324
     Eigenvalues ---    0.45433   0.45608   0.45619   0.45813   0.45922
     Eigenvalues ---    0.49253   0.49385   0.49813   0.49990   0.52141
     Eigenvalues ---    0.53059   0.55203   0.55212   0.55518   0.58739
     Eigenvalues ---    0.72483   0.74514   0.76132   0.809091000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    43   42   41   40   39
 RFO step:  Lambda=-5.80606111D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.82871   -0.89422   -0.36108    0.18004    0.24655
 Iteration  1 RMS(Cart)=  0.01030391 RMS(Int)=  0.00000881
 Iteration  2 RMS(Cart)=  0.00002220 RMS(Int)=  0.00000421
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000421
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00001   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00003   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00001   0.00000   0.00000   0.00000   1.76856
    X7        4.76000  -0.00002   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443  -0.00002   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902  -0.00007   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00001   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248  -0.00003   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00002   0.00000   0.00000   0.00000   4.71564
    R1        2.91591   0.00000   0.00005  -0.00002   0.00003   2.91594
    R2        2.07338  -0.00002   0.00003  -0.00003  -0.00001   2.07337
    R3        2.07886   0.00001   0.00000   0.00002   0.00002   2.07887
    R4        2.07371   0.00000  -0.00001   0.00001   0.00000   2.07372
    R5        2.91216   0.00000  -0.00006   0.00004  -0.00002   2.91213
    R6        2.07730   0.00001  -0.00003   0.00001  -0.00002   2.07729
    R7        2.07341   0.00000  -0.00001   0.00000  -0.00001   2.07340
    R8        2.88163   0.00003  -0.00009   0.00003  -0.00007   2.88156
    R9        2.07567   0.00001   0.00000  -0.00002  -0.00002   2.07565
   R10        2.08034  -0.00001  -0.00001   0.00001   0.00000   2.08035
   R11        2.37401  -0.00008   0.00000   0.00004   0.00004   2.37405
   R12        2.56439  -0.00002   0.00010  -0.00003   0.00006   2.56445
   R13        5.91155  -0.00003  -0.00796  -0.01387  -0.02183   5.88972
   R14        2.05452   0.00003   0.00073   0.00009   0.00082   2.05534
   R15        2.91864   0.00003  -0.00001   0.00002   0.00000   2.91864
   R16        2.07121   0.00000   0.00003   0.00001   0.00004   2.07125
   R17        2.07103   0.00000  -0.00001   0.00000  -0.00002   2.07101
   R18        2.07307  -0.00001   0.00001  -0.00001   0.00000   2.07307
   R19        2.84381   0.00000   0.00003   0.00000   0.00003   2.84385
   R20        2.08054  -0.00001  -0.00001   0.00000  -0.00002   2.08052
   R21        2.08039  -0.00001   0.00000  -0.00002  -0.00002   2.08037
   R22        2.61755  -0.00002  -0.00010   0.00001  -0.00008   2.61747
   R23        2.66057   0.00007   0.00018   0.00001   0.00019   2.66076
   R24        2.65274  -0.00005   0.00013  -0.00008   0.00005   2.65279
   R25        2.03721   0.00000   0.00002  -0.00005  -0.00003   2.03718
   R26        2.59743   0.00000  -0.00010   0.00000  -0.00010   2.59733
   R27        1.91266   0.00000  -0.00001   0.00001   0.00000   1.91266
   R28        2.53024  -0.00002   0.00001  -0.00001   0.00000   2.53024
   R29        2.03647   0.00000   0.00002  -0.00001   0.00002   2.03648
   R30        3.87532  -0.00005  -0.00064  -0.00071  -0.00134   3.87397
   R31        2.91585  -0.00001  -0.00008  -0.00001  -0.00010   2.91576
   R32        2.07282   0.00000   0.00002  -0.00001   0.00001   2.07283
   R33        2.07264   0.00000   0.00003  -0.00001   0.00002   2.07266
   R34        2.07004   0.00001  -0.00001   0.00001   0.00001   2.07005
   R35        2.84559   0.00000   0.00001  -0.00001   0.00000   2.84560
   R36        2.07974   0.00000  -0.00001   0.00001   0.00000   2.07974
   R37        2.07985   0.00000   0.00002  -0.00001   0.00001   2.07986
   R38        2.61978  -0.00001  -0.00003   0.00003  -0.00001   2.61977
   R39        2.65643   0.00004   0.00007  -0.00002   0.00005   2.65648
   R40        2.64433  -0.00002   0.00010  -0.00004   0.00006   2.64439
   R41        2.03333   0.00000   0.00000   0.00001   0.00001   2.03333
   R42        2.59598   0.00001  -0.00008   0.00002  -0.00006   2.59593
   R43        1.91283   0.00000  -0.00001   0.00000   0.00000   1.91283
   R44        2.52751  -0.00001   0.00001  -0.00001   0.00000   2.52751
   R45        2.03533   0.00001  -0.00001  -0.00001  -0.00002   2.03532
   R46        3.77875   0.00007   0.00051   0.00025   0.00077   3.77951
   R47        1.84943   0.00001   0.00006  -0.00001   0.00006   1.84949
   R48        2.63034  -0.00003  -0.00160  -0.00036  -0.00196   2.62838
   R49        3.62975   0.00000   0.00070  -0.00008   0.00061   3.63036
   R50        2.38848  -0.00003  -0.00017  -0.00004  -0.00022   2.38827
   R51        2.59761  -0.00005   0.00020   0.00003   0.00023   2.59784
   R52        2.86914   0.00001   0.00007   0.00001   0.00009   2.86923
   R53        4.77114   0.00011   0.01031   0.00458   0.01488   4.78602
   R54        2.76186   0.00004   0.00007   0.00004   0.00011   2.76196
   R55        1.91388   0.00000   0.00000   0.00001   0.00000   1.91389
   R56        2.89845  -0.00003   0.00007  -0.00017  -0.00010   2.89835
   R57        2.07325  -0.00001  -0.00001  -0.00001  -0.00002   2.07323
   R58        2.07139   0.00000   0.00002   0.00001   0.00002   2.07141
   R59        2.42244  -0.00004   0.00018   0.00006   0.00025   2.42269
   R60        2.54926   0.00012  -0.00025   0.00010  -0.00015   2.54911
   R61        4.48807   0.00002  -0.00915  -0.00096  -0.01010   4.47797
   R62        1.91643   0.00000  -0.00001  -0.00001  -0.00002   1.91641
   R63        2.78971  -0.00004   0.00008  -0.00005   0.00002   2.78973
   R64        2.06622   0.00001  -0.00001   0.00000  -0.00002   2.06621
   R65        2.06913   0.00001   0.00006   0.00002   0.00009   2.06922
   R66        2.07087   0.00000  -0.00005   0.00000  -0.00005   2.07082
   R67        2.07144  -0.00001  -0.00002  -0.00001  -0.00003   2.07141
   R68        2.06944   0.00000   0.00001   0.00001   0.00002   2.06946
   R69        2.06930   0.00000   0.00000   0.00001   0.00001   2.06931
   R70        2.08149   0.00000   0.00003  -0.00001   0.00002   2.08151
   R71        2.07513   0.00000   0.00001  -0.00001   0.00000   2.07513
   R72        2.92602  -0.00001  -0.00032   0.00002  -0.00029   2.92572
   R73        2.91658   0.00001   0.00004   0.00004   0.00008   2.91666
   R74        2.07927   0.00002   0.00003   0.00002   0.00005   2.07932
   R75        2.06890  -0.00001   0.00005   0.00001   0.00006   2.06896
   R76        2.88174   0.00000  -0.00005   0.00002  -0.00003   2.88171
   R77        2.39930  -0.00004  -0.00008   0.00001  -0.00007   2.39923
   R78        4.20243  -0.00004   0.00183  -0.00006   0.00177   4.20420
   R79        2.57524  -0.00001   0.00014  -0.00004   0.00011   2.57534
   R80        1.90937  -0.00001   0.00000  -0.00001  -0.00001   1.90936
   R81        1.93314  -0.00005  -0.00015  -0.00006  -0.00022   1.93293
   R82        2.07449   0.00002   0.00002   0.00001   0.00003   2.07452
   R83        2.07303  -0.00001  -0.00001  -0.00001  -0.00003   2.07300
   R84        2.07560   0.00000   0.00001  -0.00003  -0.00001   2.07559
    A1        1.93126   0.00000  -0.00006   0.00004  -0.00003   1.93123
    A2        1.93866  -0.00001  -0.00008   0.00002  -0.00006   1.93861
    A3        1.93618  -0.00001   0.00012  -0.00006   0.00006   1.93623
    A4        1.89563   0.00001   0.00010  -0.00001   0.00009   1.89572
    A5        1.88186   0.00001  -0.00005   0.00003  -0.00003   1.88183
    A6        1.87829   0.00000  -0.00002  -0.00002  -0.00004   1.87826
    A7        1.97825   0.00005  -0.00029   0.00012  -0.00017   1.97808
    A8        1.91048  -0.00002   0.00006  -0.00007   0.00000   1.91048
    A9        1.90725  -0.00001  -0.00001   0.00003   0.00003   1.90727
   A10        1.89392  -0.00002   0.00016  -0.00007   0.00009   1.89402
   A11        1.90048  -0.00001   0.00007  -0.00004   0.00003   1.90051
   A12        1.87038   0.00001   0.00001   0.00002   0.00003   1.87041
   A13        1.99454   0.00003  -0.00009  -0.00005  -0.00014   1.99440
   A14        1.94379  -0.00001  -0.00004   0.00004   0.00000   1.94379
   A15        1.92388  -0.00002   0.00021  -0.00019   0.00003   1.92391
   A16        1.88804   0.00000  -0.00008   0.00011   0.00004   1.88807
   A17        1.85705   0.00000   0.00002   0.00004   0.00005   1.85710
   A18        1.84892   0.00000  -0.00002   0.00006   0.00004   1.84895
   A19        2.16633  -0.00001   0.00019  -0.00010   0.00009   2.16642
   A20        1.97429   0.00000   0.00010   0.00014   0.00024   1.97453
   A21        2.14222   0.00001  -0.00029  -0.00005  -0.00033   2.14188
   A22        1.59918   0.00001   0.00170   0.00175   0.00346   1.60263
   A23        1.99325   0.00000  -0.00093  -0.00067  -0.00160   1.99165
   A24        1.94484  -0.00003  -0.00014  -0.00012  -0.00026   1.94459
   A25        1.92174   0.00002   0.00010  -0.00003   0.00007   1.92181
   A26        1.93711  -0.00001   0.00003   0.00003   0.00006   1.93717
   A27        1.89132   0.00000   0.00003  -0.00007  -0.00004   1.89128
   A28        1.88202   0.00003   0.00000   0.00017   0.00017   1.88219
   A29        1.88495   0.00000  -0.00002   0.00003   0.00001   1.88495
   A30        1.95901  -0.00004   0.00012   0.00000   0.00013   1.95913
   A31        1.90532   0.00000   0.00000  -0.00006  -0.00006   1.90526
   A32        1.91139   0.00001   0.00003  -0.00002   0.00002   1.91141
   A33        1.90837   0.00002  -0.00010   0.00006  -0.00004   1.90833
   A34        1.91888   0.00001  -0.00010  -0.00002  -0.00012   1.91876
   A35        1.85807   0.00000   0.00004   0.00002   0.00007   1.85814
   A36        2.29505   0.00002   0.00049  -0.00002   0.00047   2.29552
   A37        2.15408   0.00000  -0.00049   0.00005  -0.00044   2.15364
   A38        1.83349  -0.00002   0.00000  -0.00002  -0.00003   1.83346
   A39        1.90594   0.00002  -0.00005   0.00001  -0.00004   1.90591
   A40        2.25516   0.00001   0.00015   0.00008   0.00023   2.25539
   A41        2.12038  -0.00003  -0.00016  -0.00007  -0.00023   2.12014
   A42        1.90075  -0.00002   0.00004   0.00001   0.00005   1.90080
   A43        2.18967  -0.00002  -0.00008  -0.00003  -0.00010   2.18956
   A44        2.19257   0.00003   0.00004   0.00002   0.00005   2.19263
   A45        1.90695   0.00000  -0.00005  -0.00002  -0.00007   1.90689
   A46        2.18751   0.00003   0.00019   0.00007   0.00026   2.18777
   A47        2.18813  -0.00003  -0.00014  -0.00006  -0.00020   2.18793
   A48        1.87759   0.00002   0.00006   0.00003   0.00009   1.87768
   A49        2.11954   0.00004   0.00029   0.00047   0.00077   2.12031
   A50        2.27345  -0.00005  -0.00040  -0.00037  -0.00077   2.27267
   A51        1.94075   0.00001   0.00005   0.00000   0.00006   1.94081
   A52        1.94128   0.00000   0.00008  -0.00003   0.00006   1.94134
   A53        1.92307   0.00000   0.00000   0.00001   0.00001   1.92308
   A54        1.89071  -0.00001  -0.00007   0.00001  -0.00006   1.89065
   A55        1.88399   0.00000  -0.00003   0.00002  -0.00001   1.88398
   A56        1.88202  -0.00001  -0.00005  -0.00001  -0.00006   1.88196
   A57        1.97258  -0.00002   0.00016  -0.00003   0.00013   1.97271
   A58        1.90440   0.00000   0.00004  -0.00003   0.00001   1.90441
   A59        1.90501   0.00001  -0.00003   0.00002  -0.00001   1.90500
   A60        1.91091   0.00001  -0.00009   0.00004  -0.00006   1.91085
   A61        1.91050   0.00001  -0.00010   0.00001  -0.00009   1.91041
   A62        1.85684   0.00000   0.00002  -0.00001   0.00001   1.85685
   A63        2.31467  -0.00001   0.00034  -0.00001   0.00034   2.31501
   A64        2.13995   0.00002  -0.00034   0.00002  -0.00031   2.13964
   A65        1.82855  -0.00001   0.00000  -0.00002  -0.00002   1.82853
   A66        1.91209   0.00002   0.00002   0.00003   0.00006   1.91215
   A67        2.25385  -0.00001  -0.00004  -0.00001  -0.00005   2.25380
   A68        2.11715  -0.00002   0.00001  -0.00002  -0.00001   2.11713
   A69        1.90095  -0.00002  -0.00002  -0.00002  -0.00004   1.90092
   A70        2.18953  -0.00001   0.00001  -0.00006  -0.00005   2.18948
   A71        2.19264   0.00003   0.00000   0.00008   0.00008   2.19272
   A72        1.91010   0.00001   0.00008   0.00003   0.00011   1.91021
   A73        2.18872  -0.00001   0.00001  -0.00004  -0.00003   2.18870
   A74        2.18426  -0.00001  -0.00008   0.00001  -0.00008   2.18418
   A75        1.87307   0.00000  -0.00007  -0.00003  -0.00011   1.87297
   A76        2.19928   0.00006   0.00032   0.00038   0.00070   2.19998
   A77        2.21000  -0.00006  -0.00021  -0.00036  -0.00058   2.20943
   A78        1.87598  -0.00002  -0.00006  -0.00137  -0.00142   1.87456
   A79        1.93483   0.00010  -0.00033   0.00065   0.00032   1.93515
   A80        2.02933  -0.00006  -0.00032  -0.00048  -0.00081   2.02852
   A81        1.61154   0.00000   0.00134   0.00392   0.00525   1.61679
   A82        2.12166  -0.00001   0.00000   0.00003   0.00003   2.12169
   A83        2.12621   0.00001   0.00014   0.00001   0.00015   2.12636
   A84        2.03527   0.00001  -0.00014  -0.00004  -0.00018   2.03509
   A85        2.19678   0.00002  -0.00312  -0.00065  -0.00377   2.19301
   A86        2.13254   0.00007   0.00003   0.00007   0.00010   2.13264
   A87        2.07579  -0.00002  -0.00006  -0.00002  -0.00007   2.07571
   A88        2.07264  -0.00005   0.00001  -0.00008  -0.00007   2.07257
   A89        1.99939  -0.00002  -0.00031   0.00007  -0.00024   1.99914
   A90        1.89895   0.00002   0.00008   0.00005   0.00014   1.89909
   A91        1.90568  -0.00002   0.00003   0.00001   0.00003   1.90571
   A92        1.81655   0.00001   0.00032   0.00001   0.00032   1.81687
   A93        1.93647   0.00001   0.00004  -0.00008  -0.00004   1.93643
   A94        1.90300  -0.00001  -0.00015  -0.00006  -0.00021   1.90279
   A95        2.11443  -0.00001  -0.00024   0.00016  -0.00008   2.11435
   A96        2.02191   0.00000   0.00045   0.00010   0.00054   2.02245
   A97        2.14562   0.00001  -0.00019  -0.00026  -0.00044   2.14518
   A98        1.97753   0.00010   0.00199   0.00052   0.00251   1.98005
   A99        2.05890   0.00003   0.00005   0.00011   0.00016   2.05906
   A100       2.16538  -0.00003   0.00002  -0.00020  -0.00018   2.16520
   A101       2.04725   0.00000   0.00010   0.00010   0.00019   2.04744
   A102       1.89444   0.00000  -0.00010   0.00003  -0.00007   1.89437
   A103       1.92108   0.00001   0.00021   0.00007   0.00028   1.92135
   A104       1.92243  -0.00001  -0.00006  -0.00013  -0.00019   1.92224
   A105       1.89490   0.00000   0.00005   0.00003   0.00008   1.89498
   A106       1.90881  -0.00002  -0.00033  -0.00005  -0.00037   1.90843
   A107       1.92171   0.00001   0.00022   0.00005   0.00027   1.92199
   A108       1.90225   0.00001   0.00011  -0.00004   0.00007   1.90232
   A109       1.90595  -0.00001  -0.00020   0.00007  -0.00013   1.90582
   A110       1.97845   0.00000   0.00000   0.00003   0.00003   1.97848
   A111       1.87314   0.00000   0.00000  -0.00001   0.00000   1.87313
   A112       1.89552  -0.00001   0.00009  -0.00002   0.00007   1.89559
   A113       1.90565   0.00000  -0.00001  -0.00004  -0.00004   1.90561
   A114       1.84235   0.00000  -0.00010  -0.00007  -0.00016   1.84218
   A115       1.93295  -0.00001   0.00015  -0.00001   0.00014   1.93310
   A116       1.91839  -0.00001  -0.00008   0.00007  -0.00001   1.91838
   A117       1.88003   0.00000   0.00004  -0.00006  -0.00002   1.88001
   A118       1.90697  -0.00001  -0.00003  -0.00004  -0.00007   1.90689
   A119       1.97766   0.00002   0.00001   0.00009   0.00010   1.97776
   A120       1.91883  -0.00002   0.00005   0.00001   0.00006   1.91889
   A121       1.92270   0.00001   0.00010  -0.00001   0.00009   1.92279
   A122       2.02211   0.00002   0.00057   0.00021   0.00079   2.02290
   A123       1.86366  -0.00001  -0.00028  -0.00013  -0.00041   1.86324
   A124       1.87114   0.00001  -0.00026  -0.00018  -0.00044   1.87071
   A125       1.85797  -0.00002  -0.00026   0.00006  -0.00020   1.85777
   A126       2.35551   0.00000  -0.00030   0.00009  -0.00022   2.35530
   A127       2.10575   0.00007  -0.00015   0.00005  -0.00010   2.10565
   A128       2.06836   0.00001   0.00035  -0.00006   0.00029   2.06865
   A129       2.10883  -0.00008  -0.00020   0.00001  -0.00019   2.10864
   A130       2.11284   0.00004   0.00030   0.00001   0.00031   2.11315
   A131       2.06680  -0.00001  -0.00025   0.00005  -0.00020   2.06660
   A132       2.09925  -0.00003  -0.00001  -0.00013  -0.00013   2.09911
   A133       1.93132  -0.00001  -0.00004  -0.00002  -0.00006   1.93126
   A134       1.93568   0.00000   0.00009  -0.00001   0.00008   1.93576
   A135       1.94581   0.00000  -0.00008   0.00004  -0.00004   1.94577
   A136       1.88232   0.00001   0.00004   0.00000   0.00004   1.88235
   A137       1.88224   0.00000  -0.00003   0.00001  -0.00002   1.88223
   A138       1.88413   0.00000   0.00003  -0.00002   0.00000   1.88414
   A139       1.72227   0.00002  -0.00039   0.00017  -0.00022   1.72205
   A140       1.58091  -0.00003  -0.00030  -0.00028  -0.00058   1.58033
   A141       1.51414   0.00002  -0.00102  -0.00060  -0.00162   1.51252
   A142       1.66723   0.00003  -0.00077   0.00026  -0.00051   1.66672
   A143       2.97100   0.00001   0.00029  -0.00006   0.00027   2.97127
   A144       1.45539  -0.00001  -0.00139  -0.00054  -0.00195   1.45345
   A145       1.55219   0.00000   0.00031   0.00013   0.00044   1.55263
   A146       1.53453  -0.00003  -0.00001   0.00027   0.00029   1.53482
   A147       1.64202   0.00001   0.00057   0.00012   0.00068   1.64270
   A148       1.42157   0.00001   0.00021  -0.00010   0.00011   1.42168
   A149       1.64643   0.00002   0.00115   0.00021   0.00138   1.64781
   A150       1.49527  -0.00004   0.00054   0.00038   0.00092   1.49619
   A151       1.62734   0.00001   0.00148   0.00006   0.00154   1.62887
   A152       3.17312  -0.00002  -0.00052  -0.00214  -0.00266   3.17046
   A153       3.27446   0.00002  -0.00008   0.00030   0.00022   3.27468
   A154       3.18137   0.00004  -0.00179  -0.00034  -0.00213   3.17923
   A155       3.21103  -0.00002  -0.00147   0.00013  -0.00134   3.20969
   A156       3.29091   0.00003   0.00070   0.00035   0.00104   3.29196
   A157       3.28933   0.00004   0.00170   0.00032   0.00202   3.29135
    D1        1.07180   0.00001  -0.00023   0.00017  -0.00006   1.07174
    D2       -3.09452   0.00000  -0.00017   0.00011  -0.00006  -3.09458
    D3       -1.05113   0.00000  -0.00012   0.00011  -0.00001  -1.05114
    D4       -1.03510   0.00000  -0.00025   0.00014  -0.00012  -1.03522
    D5        1.08176   0.00000  -0.00019   0.00008  -0.00012   1.08164
    D6        3.12515  -0.00001  -0.00014   0.00008  -0.00007   3.12508
    D7       -3.12344   0.00001  -0.00026   0.00018  -0.00007  -3.12351
    D8       -1.00657   0.00000  -0.00020   0.00012  -0.00007  -1.00665
    D9        1.03681   0.00000  -0.00015   0.00012  -0.00002   1.03679
   D10       -1.23330  -0.00001   0.00047  -0.00033   0.00014  -1.23316
   D11        0.91269   0.00000   0.00027  -0.00019   0.00008   0.91277
   D12        2.95969  -0.00002   0.00035  -0.00021   0.00015   2.95984
   D13        2.92375  -0.00001   0.00046  -0.00028   0.00019   2.92393
   D14       -1.21345   0.00000   0.00026  -0.00013   0.00013  -1.21332
   D15        0.83355  -0.00001   0.00034  -0.00015   0.00019   0.83375
   D16        0.89342   0.00000   0.00032  -0.00023   0.00008   0.89351
   D17        3.03941   0.00001   0.00011  -0.00009   0.00002   3.03943
   D18       -1.19677   0.00000   0.00020  -0.00011   0.00009  -1.19668
   D19       -0.27723   0.00001  -0.00055  -0.00126  -0.00181  -0.27904
   D20        2.89193   0.00002  -0.00060  -0.00104  -0.00164   2.89029
   D21       -2.45314   0.00000  -0.00037  -0.00137  -0.00174  -2.45489
   D22        0.71601   0.00001  -0.00042  -0.00115  -0.00157   0.71444
   D23        1.85006   0.00000  -0.00032  -0.00151  -0.00183   1.84823
   D24       -1.26397   0.00001  -0.00037  -0.00128  -0.00166  -1.26563
   D25       -2.83399  -0.00001  -0.00168  -0.00056  -0.00225  -2.83625
   D26        0.27746  -0.00002  -0.00162  -0.00080  -0.00243   0.27502
   D27        3.01705   0.00001   0.00078   0.00047   0.00125   3.01830
   D28       -0.09741   0.00002   0.00072   0.00069   0.00141  -0.09600
   D29       -0.64608  -0.00001   0.00303   0.00250   0.00553  -0.64055
   D30       -0.52779  -0.00003   0.00222   0.00363   0.00585  -0.52194
   D31        1.66910   0.00005   0.00122   0.00237   0.00359   1.67270
   D32       -0.98696  -0.00001   0.00028  -0.00087  -0.00059  -0.98755
   D33        1.13183  -0.00001   0.00024  -0.00083  -0.00059   1.13124
   D34       -3.12336   0.00000   0.00031  -0.00084  -0.00053  -3.12389
   D35       -3.08615   0.00000   0.00027  -0.00068  -0.00042  -3.08657
   D36       -0.96735   0.00000   0.00022  -0.00064  -0.00042  -0.96778
   D37        1.06064   0.00001   0.00029  -0.00065  -0.00036   1.06028
   D38        1.11082   0.00000   0.00021  -0.00072  -0.00051   1.11032
   D39       -3.05357   0.00000   0.00017  -0.00068  -0.00051  -3.05408
   D40       -1.02557   0.00000   0.00024  -0.00069  -0.00045  -1.02602
   D41        0.08235   0.00001  -0.00184  -0.00073  -0.00257   0.07979
   D42       -3.10132   0.00001  -0.00172  -0.00045  -0.00217  -3.10349
   D43       -2.03469   0.00001  -0.00185  -0.00070  -0.00255  -2.03724
   D44        1.06482   0.00002  -0.00173  -0.00042  -0.00215   1.06267
   D45        2.21450   0.00000  -0.00179  -0.00075  -0.00254   2.21196
   D46       -0.96917   0.00000  -0.00167  -0.00048  -0.00215  -0.97132
   D47        3.10304   0.00003   0.00006  -0.00006   0.00000   3.10305
   D48        0.02449   0.00001   0.00106  -0.00035   0.00071   0.02520
   D49       -0.00219   0.00003  -0.00003  -0.00030  -0.00033  -0.00252
   D50       -3.08074   0.00001   0.00097  -0.00059   0.00038  -3.08036
   D51       -3.10133  -0.00003   0.00002  -0.00028  -0.00026  -3.10158
   D52        0.01987  -0.00001   0.00006  -0.00033  -0.00027   0.01960
   D53        0.00764  -0.00003   0.00013  -0.00007   0.00006   0.00770
   D54        3.12883   0.00000   0.00016  -0.00011   0.00005   3.12888
   D55       -0.00414  -0.00002  -0.00009   0.00057   0.00049  -0.00365
   D56       -2.99213  -0.00002   0.00024  -0.00019   0.00005  -2.99208
   D57        3.08018   0.00000  -0.00098   0.00084  -0.00014   3.08004
   D58        0.09219   0.00000  -0.00065   0.00008  -0.00058   0.09161
   D59       -0.01056   0.00002  -0.00019   0.00043   0.00024  -0.01032
   D60        3.09576   0.00003   0.00007  -0.00014  -0.00007   3.09569
   D61       -3.13172   0.00000  -0.00022   0.00048   0.00026  -3.13146
   D62       -0.02540   0.00000   0.00004  -0.00009  -0.00005  -0.02545
   D63        0.00899   0.00000   0.00017  -0.00061  -0.00044   0.00854
   D64        2.97869   0.00001  -0.00011   0.00035   0.00024   2.97893
   D65       -3.09732  -0.00001  -0.00010  -0.00004  -0.00014  -3.09746
   D66       -0.12762   0.00001  -0.00038   0.00092   0.00054  -0.12707
   D67       -2.17042   0.00003   0.00162   0.00094   0.00253  -2.16788
   D68        1.02607   0.00003   0.00258   0.00146   0.00405   1.03012
   D69        2.66763   0.00005   0.00316   0.00159   0.00475   2.67238
   D70       -0.62170   0.00001   0.00146   0.00127   0.00273  -0.61897
   D71        1.16348   0.00002   0.00196  -0.00009   0.00185   1.16533
   D72       -1.92322   0.00002   0.00292   0.00043   0.00337  -1.91986
   D73       -0.28166   0.00003   0.00350   0.00056   0.00407  -0.27759
   D74        2.71219   0.00000   0.00181   0.00024   0.00205   2.71424
   D75       -1.05327   0.00000  -0.00038   0.00019  -0.00019  -1.05346
   D76        3.09951   0.00000  -0.00039   0.00018  -0.00022   3.09929
   D77        1.07706   0.00000  -0.00042   0.00019  -0.00023   1.07683
   D78        1.05561   0.00000  -0.00037   0.00018  -0.00019   1.05542
   D79       -1.07480   0.00000  -0.00039   0.00017  -0.00022  -1.07502
   D80       -3.09725   0.00000  -0.00041   0.00018  -0.00023  -3.09748
   D81       -3.14148   0.00000  -0.00038   0.00016  -0.00022   3.14148
   D82        1.01129   0.00000  -0.00040   0.00015  -0.00025   1.01105
   D83       -1.01116   0.00000  -0.00042   0.00016  -0.00026  -1.01141
   D84       -0.07358  -0.00001  -0.00029  -0.00027  -0.00056  -0.07414
   D85        3.07385  -0.00001  -0.00038  -0.00030  -0.00068   3.07317
   D86        2.05318  -0.00001  -0.00020  -0.00030  -0.00050   2.05268
   D87       -1.08257  -0.00001  -0.00029  -0.00033  -0.00062  -1.08319
   D88       -2.20082   0.00000  -0.00029  -0.00028  -0.00057  -2.20139
   D89        0.94661   0.00000  -0.00038  -0.00031  -0.00070   0.94592
   D90       -3.13791  -0.00001   0.00017  -0.00016   0.00001  -3.13790
   D91       -0.01160   0.00000  -0.00034   0.00020  -0.00015  -0.01174
   D92       -0.00141  -0.00001   0.00025  -0.00014   0.00012  -0.00129
   D93        3.12491   0.00000  -0.00026   0.00022  -0.00004   3.12487
   D94        3.13650   0.00001  -0.00014   0.00011  -0.00003   3.13647
   D95        0.00607   0.00001   0.00036   0.00021   0.00057   0.00664
   D96       -0.00065   0.00001  -0.00021   0.00009  -0.00013  -0.00077
   D97       -3.13107   0.00001   0.00029   0.00018   0.00047  -3.13060
   D98        0.00299   0.00001  -0.00020   0.00014  -0.00006   0.00293
   D99        3.10317   0.00001   0.00066  -0.00029   0.00037   3.10354
   D100      -3.12473   0.00000   0.00027  -0.00019   0.00008  -3.12465
   D101      -0.02455   0.00000   0.00112  -0.00061   0.00051  -0.02404
   D102       0.00256   0.00000   0.00010   0.00000   0.00009   0.00266
   D103      -3.12425  -0.00001  -0.00023   0.00004  -0.00019  -3.12444
   D104       3.13296  -0.00001  -0.00041  -0.00010  -0.00050   3.13246
   D105       0.00615  -0.00002  -0.00074  -0.00005  -0.00079   0.00536
   D106      -0.00338  -0.00001   0.00006  -0.00008  -0.00002  -0.00340
   D107      -3.10323  -0.00001  -0.00082   0.00032  -0.00049  -3.10372
   D108       3.12349   0.00001   0.00039  -0.00013   0.00026   3.12375
   D109       0.02363   0.00001  -0.00049   0.00028  -0.00021   0.02342
   D110       0.34293   0.00000  -0.00129   0.00099  -0.00029   0.34264
   D111      -3.12771   0.00001  -0.00816  -0.00213  -0.01029  -3.13800
   D112       1.83829   0.00001  -0.00250   0.00027  -0.00223   1.83606
   D113      -2.94798  -0.00003  -0.00198   0.00064  -0.00134  -2.94932
   D114      -1.31992  -0.00002  -0.00051   0.00069   0.00018  -1.31974
   D115      -2.84793   0.00000  -0.00026   0.00050   0.00024  -2.84769
   D116      -0.03538   0.00001  -0.00714  -0.00262  -0.00976  -0.04514
   D117      -1.35257   0.00001  -0.00148  -0.00022  -0.00170  -1.35427
   D118       0.14434  -0.00003  -0.00096   0.00015  -0.00081   0.14354
   D119       1.77240  -0.00002   0.00052   0.00020   0.00071   1.77311
   D120       0.38863   0.00001  -0.00079  -0.00107  -0.00185   0.38677
   D121      -1.84665   0.00003  -0.00012   0.00010   0.00000  -1.84666
   D122       0.24162  -0.00001  -0.00257  -0.00442  -0.00699   0.23463
   D123      -2.57482  -0.00001   0.00425  -0.00135   0.00289  -2.57192
   D124      -1.27309  -0.00002  -0.00153  -0.00380  -0.00532  -1.27842
   D125      -2.75655   0.00003  -0.00199  -0.00416  -0.00616  -2.76271
   D126       1.90990   0.00002  -0.00335  -0.00418  -0.00752   1.90238
   D127      -1.90755  -0.00002  -0.00197  -0.00272  -0.00470  -1.91224
   D128       1.55920  -0.00003   0.00484   0.00035   0.00518   1.56439
   D129       2.86093  -0.00004  -0.00093  -0.00211  -0.00303   2.85789
   D130       1.37747   0.00001  -0.00140  -0.00246  -0.00387   1.37360
   D131      -0.23926   0.00000  -0.00275  -0.00248  -0.00523  -0.24450
   D132       0.88622  -0.00001   0.00050  -0.00149  -0.00098   0.88524
   D133      -2.26579   0.00001   0.00061  -0.00089  -0.00027  -2.26606
   D134       0.10394   0.00001  -0.00108   0.00068  -0.00039   0.10355
   D135      -3.11001   0.00001  -0.00139   0.00019  -0.00119  -3.11121
   D136      -3.02774  -0.00001  -0.00119   0.00011  -0.00107  -3.02882
   D137       0.04149  -0.00001  -0.00150  -0.00039  -0.00188   0.03961
   D138      -1.10810  -0.00002   0.00080  -0.00043   0.00037  -1.10773
   D139       0.93317  -0.00001   0.00076  -0.00042   0.00033   0.93350
   D140       3.06193  -0.00002   0.00061  -0.00040   0.00021   3.06214
   D141       2.02355   0.00000   0.00091   0.00014   0.00105   2.02461
   D142      -2.21836   0.00000   0.00086   0.00015   0.00102  -2.21734
   D143      -0.08960   0.00000   0.00072   0.00018   0.00089  -0.08870
   D144       3.05988   0.00001  -0.00042   0.00108   0.00066   3.06055
   D145       1.32969  -0.00001  -0.00027   0.00079   0.00053   1.33022
   D146      -1.64639  -0.00002  -0.00081   0.00074  -0.00008  -1.64647
   D147      -0.23110  -0.00001  -0.00062   0.00066   0.00005  -0.23105
   D148      -1.61192   0.00002  -0.00129  -0.00169  -0.00298  -1.61490
   D149       0.41239   0.00004  -0.00103  -0.00160  -0.00263   0.40976
   D150       2.48755   0.00002  -0.00114  -0.00164  -0.00277   2.48478
   D151       1.60191   0.00001  -0.00098  -0.00120  -0.00218   1.59973
   D152      -2.65697   0.00003  -0.00072  -0.00111  -0.00182  -2.65879
   D153      -0.58181   0.00001  -0.00083  -0.00115  -0.00197  -0.58378
   D154       0.72752   0.00003   0.00283   0.00219   0.00503   0.73255
   D155      -2.46572   0.00004   0.00337   0.00209   0.00547  -2.46025
   D156      -1.34385   0.00000   0.00269   0.00208   0.00477  -1.33908
   D157       1.74609   0.00001   0.00323   0.00199   0.00521   1.75131
   D158       2.89497   0.00001   0.00266   0.00219   0.00485   2.89982
   D159      -0.29828   0.00002   0.00320   0.00209   0.00529  -0.29298
   D160       0.96357  -0.00005  -0.00085  -0.00172  -0.00255   0.96101
   D161      -2.12264  -0.00006  -0.00144  -0.00163  -0.00306  -2.12570
   D162       0.02343   0.00000   0.00041   0.00045   0.00086   0.02429
   D163      -2.95002  -0.00001  -0.00076   0.00036  -0.00040  -2.95042
   D164       3.11235   0.00001   0.00096   0.00037   0.00133   3.11368
   D165       0.13890   0.00000  -0.00021   0.00028   0.00007   0.13897
   D166      -2.57090   0.00002   0.00207   0.00142   0.00351  -2.56739
   D167       0.54000   0.00003   0.00113   0.00094   0.00205   0.54204
   D168      -1.11444   0.00000   0.00064   0.00087   0.00151  -1.11293
   D169       2.17887   0.00005   0.00209   0.00114   0.00322   2.18209
   D170      -3.04296  -0.00002  -0.00454  -0.00158  -0.00613  -3.04908
   D171      -0.97132  -0.00002  -0.00442  -0.00149  -0.00591  -0.97723
   D172       1.15087   0.00000  -0.00405  -0.00147  -0.00551   1.14536
   D173       0.26575  -0.00003  -0.00570  -0.00167  -0.00737   0.25838
   D174       2.33739  -0.00003  -0.00558  -0.00158  -0.00716   2.33023
   D175      -1.82361  -0.00001  -0.00521  -0.00155  -0.00676  -1.83037
   D176       1.06825   0.00001   0.00062   0.00036   0.00098   1.06923
   D177       3.11745   0.00000   0.00036   0.00021   0.00056   3.11802
   D178      -1.05594   0.00000   0.00050   0.00043   0.00094  -1.05501
   D179      -0.93837   0.00001   0.00062   0.00049   0.00111  -0.93726
   D180       1.11083  -0.00001   0.00036   0.00033   0.00070   1.11153
   D181      -3.06256   0.00000   0.00051   0.00056   0.00107  -3.06149
   D182      -3.04988   0.00001   0.00063   0.00052   0.00115  -3.04873
   D183      -1.00068  -0.00001   0.00037   0.00037   0.00074  -0.99994
   D184       1.10911  -0.00001   0.00052   0.00059   0.00111   1.11022
   D185      -3.07271   0.00000   0.00016  -0.00056  -0.00040  -3.07312
   D186      -0.98448   0.00000   0.00023  -0.00058  -0.00034  -0.98482
   D187       1.11567   0.00000   0.00027  -0.00059  -0.00032   1.11535
   D188      -1.05875  -0.00001  -0.00002  -0.00062  -0.00065  -1.05940
   D189       1.02949  -0.00001   0.00005  -0.00064  -0.00059   1.02890
   D190       3.12963  -0.00001   0.00009  -0.00065  -0.00056   3.12907
   D191       1.03749   0.00000   0.00001  -0.00067  -0.00066   1.03684
   D192       3.12573   0.00000   0.00009  -0.00069  -0.00060   3.12513
   D193      -1.05731   0.00000   0.00012  -0.00070  -0.00057  -1.05788
   D194      -2.41666  -0.00002  -0.00303  -0.00194  -0.00498  -2.42163
   D195       0.74831   0.00000  -0.00290  -0.00176  -0.00466   0.74365
   D196       1.71711  -0.00001  -0.00329  -0.00197  -0.00526   1.71186
   D197      -1.40111   0.00000  -0.00315  -0.00179  -0.00494  -1.40605
   D198      -0.27241   0.00000  -0.00273  -0.00176  -0.00449  -0.27690
   D199       2.89256   0.00001  -0.00259  -0.00158  -0.00417   2.88839
   D200       3.11046  -0.00002   0.00055   0.00116   0.00171   3.11217
   D201      -0.05505  -0.00003   0.00042   0.00097   0.00139  -0.05366
   D202      -3.04988  -0.00001  -0.00124  -0.00089  -0.00213  -3.05201
   D203      -1.33034   0.00000  -0.00162  -0.00070  -0.00231  -1.33266
   D204       1.64499   0.00001  -0.00099  -0.00064  -0.00164   1.64335
   D205       0.21975   0.00000  -0.00136  -0.00055  -0.00191   0.21784
   D206      -0.01659   0.00001   0.00005   0.00014   0.00019  -0.01640
   D207       3.02573  -0.00001   0.00047  -0.00058  -0.00011   3.02563
   D208      -3.13477   0.00002   0.00018   0.00032   0.00051  -3.13426
   D209      -0.09244   0.00000   0.00061  -0.00040   0.00021  -0.09223
         Item               Value     Threshold  Converged?
 Maximum Force            0.000119     0.000450     YES
 RMS     Force            0.000022     0.000300     YES
 Maximum Displacement     0.045316     0.001800     NO 
 RMS     Displacement     0.010303     0.001200     NO 
 Predicted change in Energy=-1.276702D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.943266    0.883137    1.055890
      2          6           0       -6.215941   -0.171975   -0.036536
      3          6           0       -5.156750   -1.290342   -0.082984
      4          6           0       -3.796306   -0.843781   -0.607352
      5          8           0       -3.600256    0.224695   -1.238375
      6          8           0       -2.807618   -1.738232   -0.354297
      7          6           0       -3.118997    3.768131   -2.607909
      8          6           0       -1.780340    3.851013   -3.373770
      9          6           0       -0.740855    2.922363   -2.806493
     10          6           0       -0.808038    1.975077   -1.798201
     11          7           0        0.576382    2.841190   -3.297205
     12          6           0        1.251897    1.867642   -2.600794
     13          7           0        0.435595    1.334124   -1.683306
     14          6           0        3.934852    4.319841    1.673994
     15          6           0        4.354074    2.969445    2.291557
     16          6           0        3.584986    1.801872    1.732282
     17          6           0        2.532170    1.714207    0.834624
     18          7           0        3.859509    0.471380    2.093605
     19          6           0        2.992099   -0.359199    1.426669
     20          7           0        2.179865    0.371834    0.655457
     21          1           0       -4.985428    1.387276    0.876463
     22          1           0       -5.915436    0.421148    2.053885
     23          1           0       -6.729117    1.648996    1.066255
     24          1           0       -7.200343   -0.630294    0.134504
     25          1           0       -6.254334    0.321830   -1.015576
     26          1           0       -5.010447   -1.744404    0.906397
     27          1           0       -5.492127   -2.105155   -0.742923
     28          1           0       -3.508720    2.743812   -2.592856
     29          1           0       -3.865594    4.414639   -3.082978
     30          1           0       -2.998042    4.097040   -1.568368
     31          1           0       -1.953392    3.601674   -4.432073
     32          1           0       -1.408896    4.887156   -3.354054
     33          1           0       -1.652580    1.676747   -1.198287
     34          1           0        0.956598    3.396765   -4.052976
     35          1           0        2.267043    1.558012   -2.787774
     36          1           0        4.101646    4.329070    0.589895
     37          1           0        2.874939    4.530427    1.861643
     38          1           0        4.521406    5.134393    2.112642
     39          1           0        4.213695    3.012886    3.382256
     40          1           0        5.430531    2.814008    2.122929
     41          1           0        2.005888    2.502981    0.326072
     42          1           0        4.573388    0.176029    2.747624
     43          1           0        2.959442   -1.431723    1.519647
     44          8           0       -0.653667   -1.262204   -1.481154
     45          1           0       -0.861355   -0.798660   -2.317731
     46          1           0       -1.857543   -1.495304   -0.824725
     47          6           0        3.344364   -1.960301   -1.883188
     48          8           0        2.572331   -0.972142   -2.040471
     49          7           0        2.857190   -3.222395   -1.639008
     50          6           0        1.427688   -3.525089   -1.671877
     51          6           0        0.722121   -3.416482   -0.314399
     52          8           0        0.976286   -2.450755    0.489581
     53          7           0       -0.211587   -4.356032   -0.059340
     54          1           0        0.922178   -2.778007   -2.296353
     55          1           0        1.279672   -4.517941   -2.112179
     56          1           0        3.512449   -3.980673   -1.492778
     57          1           0       -0.368491   -5.073073   -0.759107
     58          6           0       -1.157291   -4.295867    1.072640
     59          1           0       -1.732798   -5.225281    1.094615
     60          1           0       -0.609211   -4.202618    2.015984
     61          1           0       -1.840901   -3.448457    0.948469
     62          6           0        4.853775   -1.818416   -1.966126
     63          1           0        5.127371   -1.503601   -2.979814
     64          1           0        5.179442   -1.029043   -1.280484
     65          1           0        5.390396   -2.743464   -1.730715
     66          6           0       -1.747580    0.763428    4.608986
     67          1           0       -1.704958   -0.245280    5.049405
     68          1           0       -2.588233    1.266109    5.105432
     69          6           0       -2.070024    0.688654    3.096557
     70          1           0       -3.053266    0.218489    2.945212
     71          1           0       -2.133727    1.696619    2.673902
     72          8           0       -0.724193    0.362563    1.098194
     73          6           0       -1.067939   -0.076523    2.238796
     74          7           0       -0.572222   -1.254565    2.711808
     75          1           0       -0.847950   -1.610755    3.616235
     76          1           0        0.018242   -1.816970    2.094317
     77          6           0       -0.442881    1.527749    4.918424
     78          1           0       -0.500132    2.558515    4.545087
     79          1           0       -0.261570    1.571226    5.999447
     80          1           0        0.425883    1.047350    4.448481
     81         29           0        0.685768   -0.310695   -0.485576
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0988182      0.0752890      0.0710918
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5105.4955331944 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33586 LenP2D=  121770.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000900    0.000836    0.000004 Ang=  -0.14 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48893287     A.U. after   12 cycles
            NFock= 12  Conv=0.53D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33586 LenP2D=  121770.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000022804   -0.000005554    0.000007407
      3        6           0.000014214    0.000000835   -0.000010030
      4        6          -0.000092533   -0.000025707   -0.000026764
      5        8           0.000023891    0.000040648    0.000022008
      6        8           0.000042749   -0.000027534   -0.000024305
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000038081   -0.000025724   -0.000003484
      9        6           0.000015924   -0.000039893    0.000045584
     10        6          -0.000029199    0.000028108   -0.000070524
     11        7          -0.000034532    0.000031067   -0.000018469
     12        6           0.000020496    0.000040927   -0.000060490
     13        7           0.000049775    0.000015863    0.000067257
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000004085   -0.000004754   -0.000007971
     16        6          -0.000020755   -0.000015255    0.000005526
     17        6           0.000018054    0.000030048    0.000027790
     18        7          -0.000024265    0.000044935   -0.000035042
     19        6           0.000074785    0.000005961    0.000006142
     20        7          -0.000002687   -0.000056800    0.000095606
     21        1           0.000015956    0.000006444   -0.000000593
     22        1           0.000004685    0.000008687    0.000006171
     23        1           0.000008066    0.000006049   -0.000006817
     24        1           0.000005788    0.000008829    0.000002752
     25        1          -0.000004008    0.000000854    0.000001325
     26        1           0.000007924   -0.000000340    0.000011813
     27        1           0.000009508   -0.000000153    0.000011977
     28        1           0.000001395   -0.000008838   -0.000027383
     29        1           0.000007438    0.000005528    0.000000349
     30        1          -0.000007560   -0.000013204   -0.000007282
     31        1           0.000011944    0.000004019    0.000009067
     32        1           0.000005621    0.000005597   -0.000008161
     33        1          -0.000022578    0.000011773   -0.000008984
     34        1           0.000014897   -0.000006758   -0.000002092
     35        1           0.000000582    0.000012901    0.000018078
     36        1           0.000004005    0.000001980    0.000003298
     37        1          -0.000002823    0.000001541    0.000000919
     38        1          -0.000000902   -0.000004927    0.000006387
     39        1           0.000001236   -0.000011212    0.000003999
     40        1           0.000004861    0.000001943    0.000005325
     41        1           0.000000661   -0.000001297   -0.000008510
     42        1           0.000009791   -0.000008245    0.000023715
     43        1          -0.000016561    0.000005748   -0.000013693
     44        8          -0.000031393   -0.000118692    0.000060870
     45        1           0.000070671    0.000054325   -0.000025153
     46        1          -0.000043394    0.000030880    0.000021668
     47        6          -0.000034557    0.000034380    0.000006546
     48        8          -0.000036081    0.000049051    0.000006786
     49        7          -0.000028167   -0.000064618   -0.000017489
     50        6           0.000064982   -0.000012448    0.000058555
     51        6          -0.000157449   -0.000119265    0.000039699
     52        8           0.000108309   -0.000018838   -0.000068831
     53        7           0.000090588    0.000102047   -0.000029883
     54        1          -0.000005734    0.000017617   -0.000025746
     55        1           0.000003547    0.000000602   -0.000005053
     56        1           0.000011584    0.000006980   -0.000012113
     57        1          -0.000009871    0.000032607    0.000017478
     58        6          -0.000052453   -0.000015214    0.000002721
     59        1           0.000018406   -0.000009573   -0.000004434
     60        1           0.000001416    0.000020522    0.000003534
     61        1           0.000001658   -0.000003546    0.000002656
     62        6           0.000002829   -0.000013188   -0.000005353
     63        1          -0.000009620    0.000010740   -0.000005299
     64        1           0.000006491   -0.000003929   -0.000005365
     65        1          -0.000003102    0.000002163    0.000005793
     66        6           0.000009544   -0.000002964    0.000020431
     67        1          -0.000008653   -0.000003737   -0.000008060
     68        1          -0.000006787    0.000002985    0.000008508
     69        6          -0.000013817    0.000015126   -0.000014624
     70        1           0.000023934   -0.000001233    0.000013286
     71        1           0.000013155    0.000013905   -0.000004257
     72        8          -0.000020217    0.000081075   -0.000053500
     73        6          -0.000057098   -0.000053695    0.000027861
     74        7           0.000000126   -0.000047098   -0.000017315
     75        1          -0.000001750    0.000022628   -0.000027000
     76        1           0.000019123    0.000001472    0.000016391
     77        6          -0.000001452    0.000015266    0.000017908
     78        1           0.000001305   -0.000010901   -0.000012556
     79        1           0.000004185    0.000000761   -0.000008007
     80        1          -0.000002369    0.000004745   -0.000000080
     81       29           0.000006713   -0.000088701   -0.000053040
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000157449 RMS     0.000031750

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000132789 RMS     0.000021773
 Search for a local minimum.
 Step number  44 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   30   31   32   33
                                                     34   35   36   37   38
                                                     39   40   41   42   43
                                                     44
 DE= -5.76D-06 DEPred=-1.28D-06 R= 4.51D+00
 TightC=F SS=  1.41D+00  RLast= 4.82D-02 DXNew= 2.7332D-01 1.4466D-01
 Trust test= 4.51D+00 RLast= 4.82D-02 DXMaxT set to 1.63D-01
 ITU=  1  1  1 -1 -1 -1 -1  0  1  1  1  1  1  1  1  1 -1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0 -1
 ITU=  0 -1  1  0
     Eigenvalues ---    0.00051   0.00075   0.00154   0.00226   0.00230
     Eigenvalues ---    0.00231   0.00234   0.00256   0.00295   0.00320
     Eigenvalues ---    0.00377   0.00425   0.00492   0.00559   0.00656
     Eigenvalues ---    0.00756   0.00829   0.00929   0.01134   0.01170
     Eigenvalues ---    0.01252   0.01320   0.01389   0.01428   0.01459
     Eigenvalues ---    0.01635   0.01737   0.01805   0.01837   0.01887
     Eigenvalues ---    0.01922   0.01989   0.02002   0.02052   0.02165
     Eigenvalues ---    0.02239   0.02280   0.02297   0.02350   0.02474
     Eigenvalues ---    0.02517   0.02601   0.02931   0.03119   0.03287
     Eigenvalues ---    0.03418   0.03607   0.03727   0.03884   0.03951
     Eigenvalues ---    0.04015   0.04106   0.04275   0.04361   0.04388
     Eigenvalues ---    0.04615   0.04749   0.04755   0.04878   0.05184
     Eigenvalues ---    0.05214   0.05295   0.05386   0.05388   0.05394
     Eigenvalues ---    0.05430   0.05447   0.05477   0.05482   0.05499
     Eigenvalues ---    0.05526   0.05528   0.05996   0.06316   0.06811
     Eigenvalues ---    0.06902   0.07286   0.07405   0.07493   0.07624
     Eigenvalues ---    0.07756   0.08358   0.08463   0.08763   0.09325
     Eigenvalues ---    0.09444   0.09540   0.09739   0.09911   0.09919
     Eigenvalues ---    0.10154   0.10355   0.10706   0.11120   0.11915
     Eigenvalues ---    0.12228   0.12326   0.12753   0.12853   0.12935
     Eigenvalues ---    0.13274   0.13489   0.13631   0.14917   0.14997
     Eigenvalues ---    0.15782   0.15885   0.15934   0.15959   0.15966
     Eigenvalues ---    0.15982   0.15991   0.15995   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16002   0.16006
     Eigenvalues ---    0.16006   0.16009   0.16012   0.16012   0.16017
     Eigenvalues ---    0.16027   0.16038   0.16053   0.16080   0.16102
     Eigenvalues ---    0.16138   0.16269   0.16409   0.16869   0.18245
     Eigenvalues ---    0.20276   0.21629   0.21733   0.21869   0.21960
     Eigenvalues ---    0.22104   0.22243   0.22628   0.22797   0.22884
     Eigenvalues ---    0.23158   0.23234   0.23606   0.24060   0.24422
     Eigenvalues ---    0.24718   0.24816   0.25038   0.25198   0.25551
     Eigenvalues ---    0.26078   0.27088   0.27978   0.28101   0.28193
     Eigenvalues ---    0.28254   0.28272   0.28404   0.28614   0.29828
     Eigenvalues ---    0.30005   0.30761   0.31019   0.31731   0.31948
     Eigenvalues ---    0.33532   0.33601   0.33615   0.33627   0.33634
     Eigenvalues ---    0.33638   0.33646   0.33709   0.33757   0.33862
     Eigenvalues ---    0.33904   0.33934   0.33951   0.33955   0.33981
     Eigenvalues ---    0.33999   0.34012   0.34026   0.34043   0.34052
     Eigenvalues ---    0.34078   0.34110   0.34118   0.34154   0.34177
     Eigenvalues ---    0.34185   0.34200   0.34269   0.34277   0.34287
     Eigenvalues ---    0.34342   0.34420   0.35142   0.35520   0.36275
     Eigenvalues ---    0.36333   0.36389   0.36580   0.39581   0.39680
     Eigenvalues ---    0.42528   0.42640   0.43543   0.45297   0.45432
     Eigenvalues ---    0.45501   0.45608   0.45619   0.45808   0.45923
     Eigenvalues ---    0.49259   0.49388   0.49702   0.49855   0.52406
     Eigenvalues ---    0.53018   0.55184   0.55209   0.55523   0.58897
     Eigenvalues ---    0.72678   0.74497   0.75827   0.807541000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    44   43   42   41   40
 RFO step:  Lambda=-5.73577458D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.57210    0.06300   -1.25438    0.17463    0.44465
 Iteration  1 RMS(Cart)=  0.00861109 RMS(Int)=  0.00001125
 Iteration  2 RMS(Cart)=  0.00002476 RMS(Int)=  0.00000852
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000852
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00001   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00003   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00000   0.00000   0.00000   0.00000   1.76856
    X7        4.76000  -0.00002   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443  -0.00002   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902  -0.00005   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00000   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248  -0.00001   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00002   0.00000   0.00000   0.00000   4.71564
    R1        2.91594  -0.00001   0.00005  -0.00004   0.00002   2.91596
    R2        2.07337  -0.00002  -0.00002  -0.00002  -0.00005   2.07332
    R3        2.07887   0.00001   0.00002   0.00001   0.00003   2.07891
    R4        2.07372   0.00000   0.00000   0.00000   0.00000   2.07372
    R5        2.91213   0.00000  -0.00007   0.00002  -0.00006   2.91208
    R6        2.07729   0.00001  -0.00001   0.00002   0.00001   2.07730
    R7        2.07340   0.00000   0.00000   0.00000  -0.00001   2.07339
    R8        2.88156   0.00003  -0.00003   0.00005   0.00001   2.88157
    R9        2.07565   0.00001   0.00002   0.00002   0.00004   2.07569
   R10        2.08035  -0.00001  -0.00003  -0.00001  -0.00003   2.08031
   R11        2.37405  -0.00006  -0.00003  -0.00003  -0.00006   2.37398
   R12        2.56445  -0.00004   0.00003  -0.00002   0.00000   2.56445
   R13        5.88972   0.00000  -0.01085   0.00112  -0.00973   5.87999
   R14        2.05534   0.00001   0.00069  -0.00036   0.00033   2.05567
   R15        2.91864   0.00003   0.00005   0.00006   0.00011   2.91875
   R16        2.07125   0.00000   0.00004  -0.00001   0.00004   2.07128
   R17        2.07101   0.00000  -0.00001   0.00000  -0.00001   2.07100
   R18        2.07307  -0.00001  -0.00001  -0.00001  -0.00002   2.07305
   R19        2.84385   0.00001   0.00006   0.00000   0.00007   2.84391
   R20        2.08052  -0.00001  -0.00003   0.00000  -0.00003   2.08049
   R21        2.08037  -0.00001  -0.00003  -0.00001  -0.00003   2.08034
   R22        2.61747   0.00000  -0.00008   0.00000  -0.00008   2.61739
   R23        2.66076   0.00003   0.00026  -0.00001   0.00025   2.66100
   R24        2.65279  -0.00006   0.00005  -0.00010  -0.00004   2.65275
   R25        2.03718  -0.00002   0.00004  -0.00006  -0.00003   2.03715
   R26        2.59733   0.00001  -0.00008  -0.00002  -0.00011   2.59722
   R27        1.91266   0.00000  -0.00001   0.00000  -0.00001   1.91265
   R28        2.53024  -0.00002  -0.00002   0.00002   0.00000   2.53024
   R29        2.03648   0.00000   0.00002   0.00000   0.00002   2.03650
   R30        3.87397  -0.00007  -0.00040  -0.00180  -0.00220   3.87178
   R31        2.91576  -0.00001  -0.00011   0.00002  -0.00009   2.91566
   R32        2.07283   0.00000   0.00001  -0.00001   0.00000   2.07283
   R33        2.07266   0.00000   0.00003  -0.00001   0.00001   2.07267
   R34        2.07005   0.00001   0.00001   0.00000   0.00002   2.07007
   R35        2.84560   0.00000   0.00001   0.00000   0.00001   2.84561
   R36        2.07974   0.00000   0.00000   0.00001   0.00000   2.07975
   R37        2.07986  -0.00001   0.00000  -0.00001  -0.00001   2.07985
   R38        2.61977   0.00000  -0.00002   0.00003   0.00001   2.61978
   R39        2.65648   0.00003   0.00010   0.00000   0.00010   2.65658
   R40        2.64439  -0.00003   0.00004  -0.00002   0.00001   2.64441
   R41        2.03333   0.00000   0.00002   0.00001   0.00002   2.03336
   R42        2.59593   0.00001  -0.00005   0.00002  -0.00003   2.59589
   R43        1.91283   0.00000  -0.00001   0.00000  -0.00001   1.91282
   R44        2.52751  -0.00001   0.00000  -0.00001  -0.00002   2.52749
   R45        2.03532   0.00001   0.00001  -0.00002  -0.00002   2.03530
   R46        3.77951   0.00003   0.00082   0.00040   0.00122   3.78073
   R47        1.84949  -0.00001   0.00003  -0.00005  -0.00001   1.84947
   R48        2.62838  -0.00002  -0.00152   0.00052  -0.00100   2.62738
   R49        3.63036  -0.00004   0.00027   0.00011   0.00037   3.63073
   R50        2.38827   0.00000  -0.00014  -0.00006  -0.00021   2.38806
   R51        2.59784  -0.00003  -0.00001   0.00020   0.00018   2.59802
   R52        2.86923   0.00000   0.00007   0.00000   0.00007   2.86930
   R53        4.78602   0.00006   0.00549   0.00796   0.01346   4.79948
   R54        2.76196   0.00004   0.00014   0.00006   0.00020   2.76216
   R55        1.91389   0.00000   0.00000   0.00000   0.00001   1.91389
   R56        2.89835  -0.00003  -0.00003  -0.00013  -0.00017   2.89819
   R57        2.07323  -0.00001  -0.00001  -0.00005  -0.00006   2.07317
   R58        2.07141   0.00000   0.00002   0.00002   0.00003   2.07145
   R59        2.42269  -0.00006  -0.00003   0.00013   0.00010   2.42280
   R60        2.54911   0.00012   0.00006  -0.00002   0.00004   2.54916
   R61        4.47797  -0.00002  -0.00206  -0.00915  -0.01120   4.46677
   R62        1.91641   0.00000  -0.00003  -0.00001  -0.00004   1.91637
   R63        2.78973  -0.00002  -0.00002   0.00003   0.00001   2.78974
   R64        2.06621   0.00000   0.00000  -0.00001  -0.00001   2.06619
   R65        2.06922   0.00001   0.00009   0.00005   0.00014   2.06936
   R66        2.07082   0.00000  -0.00006   0.00000  -0.00006   2.07076
   R67        2.07141   0.00000  -0.00001   0.00000  -0.00001   2.07140
   R68        2.06946   0.00000  -0.00002   0.00000  -0.00001   2.06945
   R69        2.06931   0.00000   0.00001   0.00001   0.00002   2.06933
   R70        2.08151   0.00000   0.00002   0.00001   0.00002   2.08153
   R71        2.07513   0.00000   0.00000  -0.00001   0.00000   2.07512
   R72        2.92572   0.00002  -0.00032   0.00009  -0.00023   2.92549
   R73        2.91666  -0.00001   0.00006   0.00000   0.00006   2.91672
   R74        2.07932   0.00002   0.00008   0.00000   0.00008   2.07940
   R75        2.06896  -0.00001   0.00003   0.00001   0.00004   2.06900
   R76        2.88171   0.00001  -0.00006   0.00001  -0.00005   2.88166
   R77        2.39923  -0.00002  -0.00005  -0.00007  -0.00012   2.39911
   R78        4.20420  -0.00006  -0.00003   0.00163   0.00160   4.20580
   R79        2.57534  -0.00003   0.00004   0.00008   0.00012   2.57546
   R80        1.90936  -0.00001  -0.00001   0.00000  -0.00001   1.90935
   R81        1.93293  -0.00002  -0.00012  -0.00006  -0.00018   1.93275
   R82        2.07452   0.00001   0.00004   0.00001   0.00005   2.07456
   R83        2.07300  -0.00001  -0.00004   0.00000  -0.00003   2.07297
   R84        2.07559   0.00000   0.00002  -0.00002   0.00000   2.07559
    A1        1.93123   0.00000  -0.00004   0.00003  -0.00001   1.93122
    A2        1.93861   0.00000  -0.00008   0.00001  -0.00007   1.93853
    A3        1.93623  -0.00002   0.00003  -0.00006  -0.00004   1.93619
    A4        1.89572   0.00000   0.00013  -0.00001   0.00012   1.89584
    A5        1.88183   0.00001   0.00000   0.00005   0.00005   1.88188
    A6        1.87826   0.00000  -0.00004  -0.00001  -0.00004   1.87821
    A7        1.97808   0.00006  -0.00014   0.00015   0.00000   1.97808
    A8        1.91048  -0.00002  -0.00002  -0.00001  -0.00002   1.91046
    A9        1.90727  -0.00001  -0.00001  -0.00004  -0.00005   1.90723
   A10        1.89402  -0.00002   0.00008  -0.00005   0.00002   1.89404
   A11        1.90051  -0.00002   0.00007  -0.00005   0.00002   1.90054
   A12        1.87041   0.00001   0.00002   0.00000   0.00002   1.87043
   A13        1.99440   0.00003  -0.00003   0.00000  -0.00004   1.99436
   A14        1.94379  -0.00001  -0.00012   0.00004  -0.00007   1.94372
   A15        1.92391  -0.00002   0.00017  -0.00008   0.00010   1.92401
   A16        1.88807   0.00000  -0.00006   0.00005  -0.00001   1.88806
   A17        1.85710   0.00000   0.00011   0.00000   0.00011   1.85721
   A18        1.84895   0.00000  -0.00006  -0.00002  -0.00008   1.84888
   A19        2.16642  -0.00002   0.00014  -0.00003   0.00010   2.16653
   A20        1.97453   0.00000   0.00006   0.00001   0.00007   1.97460
   A21        2.14188   0.00002  -0.00021   0.00004  -0.00017   2.14172
   A22        1.60263  -0.00001   0.00194  -0.00022   0.00173   1.60436
   A23        1.99165   0.00001  -0.00109   0.00000  -0.00108   1.99057
   A24        1.94459  -0.00002  -0.00030  -0.00001  -0.00031   1.94428
   A25        1.92181   0.00001   0.00012  -0.00003   0.00009   1.92190
   A26        1.93717  -0.00001   0.00003   0.00000   0.00003   1.93720
   A27        1.89128  -0.00001  -0.00009  -0.00001  -0.00011   1.89118
   A28        1.88219   0.00002   0.00021   0.00006   0.00027   1.88246
   A29        1.88495   0.00000   0.00004  -0.00002   0.00003   1.88498
   A30        1.95913  -0.00003   0.00008  -0.00002   0.00006   1.95920
   A31        1.90526   0.00000  -0.00011  -0.00005  -0.00017   1.90510
   A32        1.91141   0.00001   0.00007   0.00001   0.00008   1.91149
   A33        1.90833   0.00001   0.00001   0.00000   0.00001   1.90835
   A34        1.91876   0.00001  -0.00014   0.00008  -0.00006   1.91870
   A35        1.85814   0.00000   0.00009  -0.00001   0.00008   1.85821
   A36        2.29552  -0.00001   0.00055  -0.00018   0.00038   2.29590
   A37        2.15364   0.00004  -0.00051   0.00021  -0.00030   2.15334
   A38        1.83346  -0.00002  -0.00003  -0.00005  -0.00008   1.83338
   A39        1.90591   0.00002  -0.00001   0.00000  -0.00001   1.90590
   A40        2.25539   0.00001   0.00022   0.00006   0.00028   2.25568
   A41        2.12014  -0.00003  -0.00026  -0.00003  -0.00029   2.11985
   A42        1.90080  -0.00001  -0.00002   0.00007   0.00006   1.90086
   A43        2.18956  -0.00001  -0.00016  -0.00002  -0.00018   2.18939
   A44        2.19263   0.00002   0.00018  -0.00006   0.00012   2.19274
   A45        1.90689   0.00000   0.00000  -0.00010  -0.00010   1.90679
   A46        2.18777   0.00002   0.00020   0.00017   0.00036   2.18814
   A47        2.18793  -0.00002  -0.00018  -0.00006  -0.00025   2.18768
   A48        1.87768   0.00001   0.00005   0.00007   0.00012   1.87780
   A49        2.12031   0.00004   0.00048   0.00023   0.00071   2.12102
   A50        2.27267  -0.00005  -0.00038  -0.00039  -0.00078   2.27189
   A51        1.94081   0.00000   0.00009  -0.00002   0.00007   1.94088
   A52        1.94134   0.00000   0.00007  -0.00004   0.00003   1.94138
   A53        1.92308   0.00000   0.00001   0.00002   0.00003   1.92311
   A54        1.89065   0.00000  -0.00009   0.00002  -0.00007   1.89058
   A55        1.88398   0.00000   0.00000   0.00003   0.00003   1.88401
   A56        1.88196   0.00000  -0.00010   0.00000  -0.00010   1.88187
   A57        1.97271  -0.00002   0.00012  -0.00003   0.00008   1.97280
   A58        1.90441   0.00000  -0.00001  -0.00004  -0.00005   1.90436
   A59        1.90500   0.00001   0.00001   0.00002   0.00003   1.90503
   A60        1.91085   0.00001  -0.00003   0.00005   0.00002   1.91087
   A61        1.91041   0.00001  -0.00010   0.00001  -0.00008   1.91033
   A62        1.85685   0.00000   0.00001  -0.00001   0.00000   1.85685
   A63        2.31501  -0.00003   0.00031  -0.00004   0.00026   2.31527
   A64        2.13964   0.00004  -0.00029   0.00005  -0.00023   2.13941
   A65        1.82853  -0.00001  -0.00002  -0.00001  -0.00003   1.82850
   A66        1.91215   0.00000   0.00005   0.00000   0.00005   1.91220
   A67        2.25380   0.00000  -0.00004   0.00001  -0.00003   2.25377
   A68        2.11713  -0.00001  -0.00001  -0.00001  -0.00002   2.11711
   A69        1.90092  -0.00001  -0.00004   0.00000  -0.00004   1.90088
   A70        2.18948  -0.00001  -0.00007  -0.00003  -0.00010   2.18938
   A71        2.19272   0.00002   0.00010   0.00003   0.00013   2.19285
   A72        1.91021   0.00000   0.00009   0.00000   0.00008   1.91029
   A73        2.18870   0.00000   0.00000  -0.00007  -0.00007   2.18862
   A74        2.18418   0.00001  -0.00008   0.00007   0.00000   2.18418
   A75        1.87297   0.00002  -0.00007   0.00001  -0.00006   1.87291
   A76        2.19998   0.00005   0.00077   0.00010   0.00086   2.20084
   A77        2.20943  -0.00007  -0.00068  -0.00012  -0.00080   2.20863
   A78        1.87456  -0.00002  -0.00036   0.00000  -0.00035   1.87421
   A79        1.93515   0.00010   0.00074   0.00052   0.00126   1.93641
   A80        2.02852  -0.00006  -0.00060  -0.00083  -0.00144   2.02708
   A81        1.61679   0.00001   0.00176  -0.00030   0.00146   1.61825
   A82        2.12169  -0.00002  -0.00005   0.00002  -0.00004   2.12165
   A83        2.12636   0.00001   0.00009   0.00010   0.00019   2.12655
   A84        2.03509   0.00001  -0.00004  -0.00012  -0.00015   2.03494
   A85        2.19301   0.00002  -0.00057  -0.00240  -0.00300   2.19002
   A86        2.13264   0.00006   0.00015   0.00008   0.00023   2.13287
   A87        2.07571  -0.00001  -0.00003  -0.00001  -0.00004   2.07567
   A88        2.07257  -0.00004  -0.00012  -0.00010  -0.00022   2.07235
   A89        1.99914  -0.00001  -0.00029   0.00008  -0.00020   1.99894
   A90        1.89909   0.00002   0.00023   0.00002   0.00026   1.89935
   A91        1.90571  -0.00001  -0.00017   0.00005  -0.00013   1.90559
   A92        1.81687   0.00001   0.00056  -0.00002   0.00054   1.81741
   A93        1.93643   0.00001  -0.00003  -0.00006  -0.00008   1.93635
   A94        1.90279  -0.00001  -0.00027  -0.00010  -0.00037   1.90242
   A95        2.11435   0.00000   0.00003   0.00015   0.00018   2.11453
   A96        2.02245   0.00002   0.00026   0.00031   0.00056   2.02302
   A97        2.14518  -0.00002  -0.00027  -0.00043  -0.00070   2.14448
   A98        1.98005   0.00007   0.00143   0.00178   0.00322   1.98327
   A99        2.05906   0.00004   0.00027   0.00012   0.00038   2.05945
   A100       2.16520  -0.00005  -0.00028  -0.00020  -0.00048   2.16472
   A101       2.04744   0.00001   0.00018   0.00016   0.00034   2.04779
   A102       1.89437   0.00000  -0.00006  -0.00001  -0.00007   1.89429
   A103       1.92135   0.00001   0.00031   0.00017   0.00048   1.92183
   A104       1.92224   0.00000  -0.00007  -0.00006  -0.00013   1.92211
   A105       1.89498   0.00000   0.00004   0.00001   0.00005   1.89503
   A106       1.90843  -0.00001  -0.00048  -0.00015  -0.00063   1.90780
   A107       1.92199   0.00000   0.00026   0.00004   0.00029   1.92228
   A108       1.90232   0.00002   0.00021  -0.00002   0.00019   1.90251
   A109       1.90582  -0.00001  -0.00024   0.00004  -0.00021   1.90561
   A110       1.97848   0.00000  -0.00003   0.00003   0.00000   1.97848
   A111       1.87313   0.00000   0.00005  -0.00002   0.00003   1.87317
   A112       1.89559  -0.00001   0.00002  -0.00001   0.00000   1.89559
   A113       1.90561   0.00000   0.00000  -0.00002  -0.00001   1.90559
   A114       1.84218   0.00000  -0.00010   0.00006  -0.00003   1.84215
   A115       1.93310   0.00000   0.00011  -0.00002   0.00010   1.93319
   A116       1.91838   0.00000  -0.00013   0.00005  -0.00008   1.91829
   A117       1.88001   0.00001   0.00009  -0.00002   0.00007   1.88008
   A118       1.90689   0.00000  -0.00003  -0.00004  -0.00007   1.90682
   A119       1.97776   0.00000   0.00005  -0.00003   0.00002   1.97778
   A120       1.91889  -0.00001   0.00002   0.00002   0.00004   1.91893
   A121       1.92279   0.00001   0.00013  -0.00002   0.00012   1.92290
   A122       2.02290  -0.00003   0.00065  -0.00018   0.00047   2.02337
   A123       1.86324  -0.00001  -0.00041   0.00001  -0.00041   1.86283
   A124       1.87071   0.00002  -0.00025   0.00005  -0.00020   1.87050
   A125       1.85777   0.00000  -0.00023   0.00014  -0.00010   1.85767
   A126       2.35530  -0.00013   0.00062  -0.00073  -0.00011   2.35519
   A127       2.10565   0.00010  -0.00014   0.00036   0.00023   2.10587
   A128       2.06865  -0.00001   0.00035  -0.00021   0.00014   2.06879
   A129       2.10864  -0.00009  -0.00023  -0.00014  -0.00037   2.10827
   A130       2.11315   0.00003   0.00033   0.00011   0.00044   2.11359
   A131       2.06660  -0.00001  -0.00020  -0.00014  -0.00034   2.06626
   A132       2.09911  -0.00002  -0.00019   0.00002  -0.00017   2.09895
   A133       1.93126  -0.00001  -0.00008  -0.00001  -0.00009   1.93117
   A134       1.93576   0.00000   0.00007  -0.00002   0.00006   1.93581
   A135       1.94577   0.00000  -0.00009   0.00001  -0.00008   1.94569
   A136       1.88235   0.00001   0.00010   0.00001   0.00011   1.88246
   A137       1.88223   0.00000  -0.00003   0.00002  -0.00001   1.88221
   A138       1.88414   0.00000   0.00003   0.00000   0.00002   1.88416
   A139       1.72205   0.00003   0.00037  -0.00014   0.00024   1.72229
   A140       1.58033  -0.00002  -0.00015  -0.00033  -0.00049   1.57984
   A141       1.51252   0.00000   0.00013  -0.00130  -0.00117   1.51135
   A142       1.66672   0.00005   0.00049  -0.00020   0.00029   1.66700
   A143       2.97127  -0.00001  -0.00035   0.00016  -0.00012   2.97114
   A144       1.45345   0.00000  -0.00126  -0.00059  -0.00188   1.45157
   A145       1.55263  -0.00001   0.00019   0.00004   0.00023   1.55286
   A146       1.53482  -0.00003  -0.00066   0.00017  -0.00044   1.53438
   A147       1.64270   0.00000   0.00110  -0.00008   0.00099   1.64369
   A148       1.42168   0.00001  -0.00046   0.00029  -0.00017   1.42151
   A149       1.64781   0.00002   0.00071   0.00076   0.00152   1.64933
   A150       1.49619  -0.00002  -0.00049   0.00105   0.00057   1.49675
   A151       1.62887  -0.00003   0.00022   0.00053   0.00075   1.62962
   A152       3.17046  -0.00002  -0.00141   0.00017  -0.00123   3.16923
   A153       3.27468   0.00002   0.00056  -0.00009   0.00047   3.27515
   A154       3.17923   0.00005   0.00063  -0.00150  -0.00088   3.17835
   A155       3.20969   0.00000  -0.00148   0.00002  -0.00147   3.20822
   A156       3.29196   0.00002   0.00062   0.00035   0.00096   3.29292
   A157       3.29135   0.00002   0.00183   0.00066   0.00250   3.29385
    D1        1.07174   0.00000  -0.00002   0.00009   0.00008   1.07182
    D2       -3.09458   0.00000  -0.00003   0.00012   0.00009  -3.09449
    D3       -1.05114   0.00000  -0.00002   0.00009   0.00008  -1.05106
    D4       -1.03522   0.00000  -0.00010   0.00009  -0.00002  -1.03525
    D5        1.08164   0.00000  -0.00011   0.00011  -0.00001   1.08163
    D6        3.12508  -0.00001  -0.00010   0.00008  -0.00002   3.12506
    D7       -3.12351   0.00001  -0.00002   0.00013   0.00011  -3.12340
    D8       -1.00665   0.00000  -0.00003   0.00015   0.00012  -1.00652
    D9        1.03679   0.00000  -0.00002   0.00012   0.00011   1.03690
   D10       -1.23316  -0.00001  -0.00016   0.00030   0.00015  -1.23301
   D11        0.91277   0.00000  -0.00036   0.00040   0.00004   0.91281
   D12        2.95984  -0.00001  -0.00039   0.00035  -0.00004   2.95980
   D13        2.92393  -0.00001  -0.00009   0.00025   0.00016   2.92409
   D14       -1.21332   0.00000  -0.00030   0.00035   0.00005  -1.21327
   D15        0.83375  -0.00001  -0.00033   0.00030  -0.00003   0.83372
   D16        0.89351   0.00000  -0.00020   0.00031   0.00011   0.89362
   D17        3.03943   0.00001  -0.00040   0.00041   0.00000   3.03943
   D18       -1.19668   0.00000  -0.00044   0.00036  -0.00008  -1.19676
   D19       -0.27904   0.00001   0.00084   0.00162   0.00245  -0.27659
   D20        2.89029   0.00002   0.00089   0.00129   0.00217   2.89246
   D21       -2.45489   0.00001   0.00106   0.00152   0.00259  -2.45230
   D22        0.71444   0.00001   0.00112   0.00119   0.00231   0.71675
   D23        1.84823   0.00000   0.00111   0.00152   0.00263   1.85086
   D24       -1.26563   0.00001   0.00116   0.00119   0.00235  -1.26328
   D25       -2.83625   0.00000  -0.00171  -0.00005  -0.00176  -2.83801
   D26        0.27502  -0.00001  -0.00176   0.00031  -0.00145   0.27357
   D27        3.01830   0.00001   0.00126   0.00007   0.00135   3.01965
   D28       -0.09600   0.00001   0.00131  -0.00025   0.00107  -0.09493
   D29       -0.64055  -0.00001   0.00219  -0.00060   0.00158  -0.63896
   D30       -0.52194  -0.00002   0.00111  -0.00048   0.00065  -0.52130
   D31        1.67270   0.00004   0.00080  -0.00036   0.00044   1.67314
   D32       -0.98755  -0.00001  -0.00062  -0.00004  -0.00066  -0.98821
   D33        1.13124  -0.00001  -0.00063  -0.00009  -0.00071   1.13053
   D34       -3.12389  -0.00001  -0.00054  -0.00013  -0.00067  -3.12457
   D35       -3.08657   0.00000  -0.00039   0.00000  -0.00039  -3.08695
   D36       -0.96778   0.00000  -0.00040  -0.00004  -0.00044  -0.96822
   D37        1.06028   0.00000  -0.00031  -0.00009  -0.00040   1.05988
   D38        1.11032   0.00000  -0.00054   0.00004  -0.00050   1.10982
   D39       -3.05408   0.00000  -0.00055  -0.00001  -0.00055  -3.05463
   D40       -1.02602   0.00000  -0.00046  -0.00005  -0.00052  -1.02654
   D41        0.07979   0.00000   0.00001  -0.00071  -0.00070   0.07908
   D42       -3.10349   0.00000   0.00047  -0.00120  -0.00073  -3.10422
   D43       -2.03724   0.00001   0.00009  -0.00063  -0.00054  -2.03779
   D44        1.06267   0.00001   0.00055  -0.00112  -0.00057   1.06210
   D45        2.21196   0.00000   0.00005  -0.00066  -0.00061   2.21135
   D46       -0.97132   0.00000   0.00051  -0.00114  -0.00063  -0.97195
   D47        3.10305   0.00003   0.00048   0.00010   0.00057   3.10362
   D48        0.02520   0.00000   0.00132  -0.00045   0.00087   0.02607
   D49       -0.00252   0.00004   0.00009   0.00051   0.00060  -0.00191
   D50       -3.08036   0.00001   0.00094  -0.00004   0.00090  -3.07946
   D51       -3.10158  -0.00002  -0.00047   0.00025  -0.00022  -3.10181
   D52        0.01960  -0.00001  -0.00025  -0.00004  -0.00030   0.01930
   D53        0.00770  -0.00002  -0.00010  -0.00013  -0.00023   0.00747
   D54        3.12888  -0.00001   0.00012  -0.00043  -0.00030   3.12858
   D55       -0.00365  -0.00004  -0.00005  -0.00071  -0.00077  -0.00442
   D56       -2.99208  -0.00002  -0.00088  -0.00010  -0.00098  -2.99307
   D57        3.08004  -0.00001  -0.00080  -0.00021  -0.00101   3.07903
   D58        0.09161   0.00001  -0.00163   0.00041  -0.00123   0.09038
   D59       -0.01032   0.00000   0.00007  -0.00031  -0.00024  -0.01056
   D60        3.09569   0.00002   0.00059  -0.00036   0.00022   3.09591
   D61       -3.13146  -0.00001  -0.00015  -0.00002  -0.00016  -3.13162
   D62       -0.02545   0.00000   0.00037  -0.00007   0.00030  -0.02515
   D63        0.00854   0.00002  -0.00001   0.00062   0.00061   0.00916
   D64        2.97893   0.00002   0.00103   0.00001   0.00104   2.97997
   D65       -3.09746   0.00000  -0.00054   0.00067   0.00013  -3.09733
   D66       -0.12707   0.00000   0.00050   0.00006   0.00056  -0.12651
   D67       -2.16788   0.00002   0.00271  -0.00021   0.00246  -2.16543
   D68        1.03012   0.00002   0.00287   0.00065   0.00356   1.03367
   D69        2.67238   0.00002   0.00399   0.00058   0.00457   2.67695
   D70       -0.61897   0.00000   0.00216  -0.00008   0.00207  -0.61690
   D71        1.16533   0.00002   0.00160   0.00049   0.00205   1.16738
   D72       -1.91986   0.00003   0.00176   0.00136   0.00315  -1.91671
   D73       -0.27759   0.00002   0.00288   0.00129   0.00416  -0.27342
   D74        2.71424   0.00001   0.00104   0.00062   0.00167   2.71591
   D75       -1.05346   0.00000  -0.00036   0.00026  -0.00010  -1.05357
   D76        3.09929   0.00000  -0.00039   0.00025  -0.00015   3.09914
   D77        1.07683   0.00000  -0.00040   0.00027  -0.00013   1.07670
   D78        1.05542   0.00000  -0.00036   0.00024  -0.00012   1.05529
   D79       -1.07502   0.00000  -0.00039   0.00022  -0.00016  -1.07518
   D80       -3.09748   0.00000  -0.00040   0.00025  -0.00015  -3.09763
   D81        3.14148   0.00000  -0.00042   0.00022  -0.00020   3.14128
   D82        1.01105   0.00000  -0.00045   0.00021  -0.00024   1.01080
   D83       -1.01141   0.00000  -0.00046   0.00024  -0.00023  -1.01164
   D84       -0.07414   0.00000  -0.00147  -0.00090  -0.00237  -0.07650
   D85        3.07317   0.00000  -0.00160  -0.00082  -0.00242   3.07075
   D86        2.05268  -0.00001  -0.00143  -0.00093  -0.00237   2.05032
   D87       -1.08319  -0.00001  -0.00156  -0.00086  -0.00242  -1.08561
   D88       -2.20139   0.00000  -0.00149  -0.00092  -0.00240  -2.20380
   D89        0.94592   0.00000  -0.00162  -0.00084  -0.00246   0.94346
   D90       -3.13790  -0.00001   0.00004   0.00005   0.00009  -3.13781
   D91       -0.01174   0.00000  -0.00023   0.00029   0.00006  -0.01168
   D92       -0.00129  -0.00001   0.00015  -0.00002   0.00013  -0.00116
   D93        3.12487   0.00000  -0.00012   0.00022   0.00010   3.12497
   D94        3.13647   0.00001  -0.00009   0.00000  -0.00009   3.13638
   D95        0.00664   0.00001   0.00088  -0.00002   0.00086   0.00750
   D96       -0.00077   0.00001  -0.00018   0.00006  -0.00013  -0.00090
   D97       -3.13060   0.00001   0.00078   0.00004   0.00082  -3.12978
   D98        0.00293   0.00001  -0.00006  -0.00004  -0.00009   0.00284
   D99        3.10354   0.00000   0.00039  -0.00033   0.00006   3.10360
   D100      -3.12465   0.00000   0.00019  -0.00025  -0.00007  -3.12472
   D101      -0.02404  -0.00001   0.00063  -0.00054   0.00008  -0.02396
   D102       0.00266   0.00000   0.00016  -0.00009   0.00007   0.00273
   D103      -3.12444  -0.00001  -0.00046  -0.00002  -0.00048  -3.12492
   D104       3.13246   0.00000  -0.00081  -0.00006  -0.00088   3.13158
   D105       0.00536  -0.00001  -0.00144   0.00001  -0.00143   0.00393
   D106      -0.00340  -0.00001  -0.00006   0.00008   0.00001  -0.00338
   D107      -3.10372   0.00000  -0.00056   0.00036  -0.00019  -3.10391
   D108       3.12375   0.00000   0.00056   0.00000   0.00056   3.12431
   D109       0.02342   0.00001   0.00007   0.00029   0.00036   0.02378
   D110       0.34264   0.00001  -0.00194   0.00091  -0.00103   0.34161
   D111      -3.13800   0.00001  -0.00284  -0.00481  -0.00764   3.13755
   D112       1.83606   0.00001  -0.00205  -0.00049  -0.00255   1.83350
   D113      -2.94932  -0.00001  -0.00256   0.00056  -0.00199  -2.95131
   D114      -1.31974  -0.00003  -0.00233   0.00108  -0.00125  -1.32099
   D115      -2.84769   0.00001  -0.00139   0.00056  -0.00082  -2.84851
   D116      -0.04514   0.00001  -0.00229  -0.00516  -0.00743  -0.05257
   D117      -1.35427   0.00000  -0.00150  -0.00084  -0.00235  -1.35662
   D118       0.14354  -0.00001  -0.00201   0.00022  -0.00178   0.14175
   D119       1.77311  -0.00004  -0.00177   0.00074  -0.00104   1.77207
   D120       0.38677   0.00001   0.00018   0.00028   0.00048   0.38725
   D121      -1.84666   0.00003   0.00067   0.00098   0.00170  -1.84496
   D122       0.23463  -0.00002  -0.00316  -0.00075  -0.00390   0.23073
   D123      -2.57192  -0.00001  -0.00228   0.00490   0.00261  -2.56932
   D124      -1.27842  -0.00001  -0.00329   0.00057  -0.00270  -1.28112
   D125      -2.76271   0.00001  -0.00257  -0.00052  -0.00311  -2.76582
   D126       1.90238   0.00003  -0.00267  -0.00097  -0.00363   1.89875
   D127      -1.91224  -0.00003  -0.00284  -0.00054  -0.00337  -1.91561
   D128       1.56439  -0.00003  -0.00196   0.00512   0.00314   1.56753
   D129       2.85789  -0.00002  -0.00297   0.00079  -0.00217   2.85572
   D130       1.37360   0.00000  -0.00225  -0.00031  -0.00257   1.37102
   D131      -0.24450   0.00002  -0.00235  -0.00075  -0.00309  -0.24759
   D132       0.88524  -0.00002   0.00016  -0.00080  -0.00063   0.88461
   D133      -2.26606  -0.00001   0.00013  -0.00054  -0.00040  -2.26646
   D134       0.10355   0.00001  -0.00141   0.00061  -0.00078   0.10277
   D135      -3.11121   0.00002  -0.00148   0.00007  -0.00139  -3.11260
   D136      -3.02882   0.00000  -0.00138   0.00037  -0.00100  -3.02982
   D137       0.03961   0.00001  -0.00144  -0.00018  -0.00161   0.03800
   D138      -1.10773  -0.00001  -0.00176  -0.00032  -0.00208  -1.10982
   D139       0.93350  -0.00001  -0.00171  -0.00033  -0.00205   0.93145
   D140       3.06214  -0.00001  -0.00191  -0.00031  -0.00222   3.05993
   D141       2.02461   0.00000  -0.00179  -0.00007  -0.00186   2.02274
   D142      -2.21734   0.00000  -0.00175  -0.00008  -0.00183  -2.21917
   D143      -0.08870  -0.00001  -0.00194  -0.00006  -0.00200  -0.09070
   D144       3.06055   0.00001   0.00128  -0.00052   0.00076   3.06130
   D145       1.33022  -0.00002   0.00080  -0.00060   0.00022   1.33043
   D146      -1.64647  -0.00001   0.00108  -0.00095   0.00012  -1.64635
   D147      -0.23105  -0.00001   0.00047  -0.00056  -0.00009  -0.23114
   D148      -1.61490   0.00002  -0.00027  -0.00132  -0.00158  -1.61647
   D149       0.40976   0.00003   0.00041  -0.00127  -0.00085   0.40892
   D150       2.48478   0.00002   0.00013  -0.00135  -0.00121   2.48356
   D151       1.59973   0.00001  -0.00021  -0.00078  -0.00098   1.59876
   D152      -2.65879   0.00002   0.00048  -0.00073  -0.00025  -2.65904
   D153      -0.58378   0.00001   0.00019  -0.00081  -0.00061  -0.58439
   D154       0.73255   0.00003   0.00314   0.00181   0.00497   0.73752
   D155      -2.46025   0.00003   0.00352   0.00239   0.00593  -2.45432
   D156      -1.33908   0.00001   0.00265   0.00175   0.00440  -1.33467
   D157       1.75131   0.00001   0.00303   0.00232   0.00536   1.75667
   D158       2.89982   0.00001   0.00266   0.00190   0.00457   2.90439
   D159      -0.29298   0.00001   0.00304   0.00248   0.00553  -0.28745
   D160       0.96101  -0.00005  -0.00184  -0.00084  -0.00266   0.95835
   D161      -2.12570  -0.00005  -0.00226  -0.00149  -0.00373  -2.12942
   D162       0.02429   0.00000   0.00055   0.00067   0.00121   0.02550
   D163      -2.95042  -0.00001  -0.00065   0.00006  -0.00058  -2.95100
   D164       3.11368   0.00000   0.00095   0.00127   0.00222   3.11589
   D165       0.13897   0.00000  -0.00025   0.00067   0.00042   0.13939
   D166      -2.56739   0.00001   0.00163   0.00188   0.00355  -2.56385
   D167       0.54204   0.00001   0.00161   0.00101   0.00257   0.54461
   D168      -1.11293   0.00001   0.00036   0.00128   0.00164  -1.11129
   D169       2.18209   0.00003   0.00228   0.00172   0.00399   2.18608
   D170      -3.04908  -0.00001  -0.00638  -0.00347  -0.00985  -3.05893
   D171      -0.97723  -0.00001  -0.00618  -0.00336  -0.00955  -0.98678
   D172       1.14536   0.00000  -0.00571  -0.00324  -0.00895   1.13641
   D173       0.25838  -0.00002  -0.00757  -0.00407  -0.01164   0.24674
   D174       2.33023  -0.00002  -0.00738  -0.00396  -0.01134   2.31889
   D175      -1.83037  -0.00001  -0.00691  -0.00384  -0.01074  -1.84111
   D176       1.06923   0.00001   0.00031   0.00112   0.00143   1.07066
   D177       3.11802   0.00000  -0.00010   0.00113   0.00103   3.11904
   D178      -1.05501   0.00000   0.00016   0.00117   0.00133  -1.05368
   D179      -0.93726   0.00000   0.00031   0.00107   0.00138  -0.93588
   D180       1.11153   0.00000  -0.00010   0.00108   0.00098   1.11251
   D181      -3.06149  -0.00001   0.00016   0.00111   0.00128  -3.06022
   D182      -3.04873   0.00000   0.00026   0.00115   0.00141  -3.04732
   D183      -0.99994  -0.00001  -0.00016   0.00116   0.00101  -0.99893
   D184       1.11022  -0.00001   0.00011   0.00120   0.00131   1.11153
   D185      -3.07312  -0.00001  -0.00087  -0.00035  -0.00122  -3.07434
   D186      -0.98482   0.00000  -0.00075  -0.00036  -0.00111  -0.98593
   D187       1.11535   0.00000  -0.00072  -0.00037  -0.00109   1.11426
   D188      -1.05940  -0.00001  -0.00108  -0.00027  -0.00135  -1.06075
   D189       1.02890   0.00000  -0.00095  -0.00028  -0.00123   1.02766
   D190       3.12907  -0.00001  -0.00093  -0.00029  -0.00122   3.12785
   D191       1.03684   0.00000  -0.00095  -0.00035  -0.00130   1.03554
   D192       3.12513   0.00000  -0.00083  -0.00036  -0.00118   3.12395
   D193      -1.05788   0.00000  -0.00080  -0.00037  -0.00117  -1.05905
   D194      -2.42163   0.00000  -0.00370   0.00168  -0.00202  -2.42365
   D195       0.74365   0.00001  -0.00331   0.00157  -0.00174   0.74191
   D196       1.71186   0.00000  -0.00397   0.00173  -0.00224   1.70962
   D197      -1.40605   0.00001  -0.00358   0.00162  -0.00196  -1.40801
   D198      -0.27690   0.00000  -0.00327   0.00164  -0.00163  -0.27853
   D199       2.88839   0.00001  -0.00288   0.00153  -0.00135   2.88703
   D200       3.11217  -0.00002  -0.00007  -0.00034  -0.00041   3.11176
   D201      -0.05366  -0.00003  -0.00046  -0.00023  -0.00069  -0.05434
   D202      -3.05201  -0.00002  -0.00112   0.00051  -0.00061  -3.05262
   D203      -1.33266   0.00001  -0.00083   0.00039  -0.00042  -1.33308
   D204       1.64335   0.00000  -0.00107   0.00079  -0.00029   1.64306
   D205       0.21784   0.00000  -0.00067   0.00043  -0.00025   0.21759
   D206      -0.01640   0.00001   0.00049   0.00027   0.00076  -0.01564
   D207       3.02563  -0.00001  -0.00017   0.00014  -0.00002   3.02560
   D208      -3.13426   0.00002   0.00087   0.00016   0.00103  -3.13323
   D209      -0.09223   0.00000   0.00022   0.00003   0.00025  -0.09199
         Item               Value     Threshold  Converged?
 Maximum Force            0.000133     0.000450     YES
 RMS     Force            0.000022     0.000300     YES
 Maximum Displacement     0.042899     0.001800     NO 
 RMS     Displacement     0.008616     0.001200     NO 
 Predicted change in Energy=-1.874988D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.941147    0.880994    1.049795
      2          6           0       -6.213904   -0.176546   -0.040273
      3          6           0       -5.154186   -1.294444   -0.084988
      4          6           0       -3.794229   -0.848171   -0.610883
      5          8           0       -3.598497    0.220325   -1.241906
      6          8           0       -2.805373   -1.742750   -0.358935
      7          6           0       -3.115953    3.776769   -2.604774
      8          6           0       -1.776620    3.858199   -3.369724
      9          6           0       -0.739261    2.926549   -2.803386
     10          6           0       -0.808179    1.978163   -1.796301
     11          7           0        0.577873    2.843264   -3.294391
     12          6           0        1.251589    1.867730   -2.599128
     13          7           0        0.434402    1.335134   -1.681893
     14          6           0        3.936267    4.317297    1.681236
     15          6           0        4.350386    2.966178    2.300537
     16          6           0        3.580935    1.800043    1.738755
     17          6           0        2.529620    1.714119    0.839164
     18          7           0        3.853545    0.468927    2.099436
     19          6           0        2.986396   -0.360174    1.430363
     20          7           0        2.176203    0.372252    0.658342
     21          1           0       -4.983728    1.385283    0.868720
     22          1           0       -5.912549    0.421031    2.048723
     23          1           0       -6.727463    1.646391    1.059046
     24          1           0       -7.197988   -0.634989    0.132296
     25          1           0       -6.253097    0.315233   -1.020298
     26          1           0       -5.007170   -1.746350    0.905298
     27          1           0       -5.489439   -2.110865   -0.742970
     28          1           0       -3.507820    2.753212   -2.592364
     29          1           0       -3.860910    4.425817   -3.078936
     30          1           0       -2.994886    4.103260   -1.564496
     31          1           0       -1.949703    3.610848   -4.428473
     32          1           0       -1.403050    4.893522   -3.348165
     33          1           0       -1.653206    1.680054   -1.196987
     34          1           0        0.958917    3.398893   -4.049702
     35          1           0        2.266151    1.556200   -2.786180
     36          1           0        4.107086    4.326079    0.597758
     37          1           0        2.876092    4.530125    1.864879
     38          1           0        4.522788    5.130746    2.121997
     39          1           0        4.206162    3.010185    3.390714
     40          1           0        5.427106    2.808400    2.135837
     41          1           0        2.005046    2.503837    0.330286
     42          1           0        4.565558    0.172470    2.754982
     43          1           0        2.952818   -1.432768    1.522102
     44          8           0       -0.653154   -1.260866   -1.485985
     45          1           0       -0.862534   -0.795406   -2.321066
     46          1           0       -1.855771   -1.498254   -0.829912
     47          6           0        3.352012   -1.953858   -1.881587
     48          8           0        2.580532   -0.965865   -2.041715
     49          7           0        2.863974   -3.216115   -1.639441
     50          6           0        1.434530   -3.519062   -1.676879
     51          6           0        0.725471   -3.413148   -0.321109
     52          8           0        0.973275   -2.445998    0.483232
     53          7           0       -0.203842   -4.357225   -0.066599
     54          1           0        0.930474   -2.771468   -2.301861
     55          1           0        1.288111   -4.511280   -2.119189
     56          1           0        3.518766   -3.974563   -1.491980
     57          1           0       -0.355243   -5.076697   -0.765051
     58          6           0       -1.151190   -4.300296    1.064178
     59          1           0       -1.729238   -5.228242    1.080377
     60          1           0       -0.604791   -4.213106    2.009161
     61          1           0       -1.832770   -3.450902    0.942716
     62          6           0        4.861790   -1.811993   -1.958321
     63          1           0        5.139897   -1.498987   -2.971340
     64          1           0        5.184245   -1.021348   -1.272638
     65          1           0        5.397474   -2.736541   -1.718810
     66          6           0       -1.756866    0.755354    4.608970
     67          1           0       -1.715336   -0.254692    5.046446
     68          1           0       -2.598420    1.256687    5.105248
     69          6           0       -2.076089    0.685337    3.095756
     70          1           0       -3.059771    0.217145    2.940894
     71          1           0       -2.137709    1.694564    2.675759
     72          8           0       -0.728707    0.361935    1.097905
     73          6           0       -1.073672   -0.078746    2.237453
     74          7           0       -0.578930   -1.258052    2.708514
     75          1           0       -0.855839   -1.616609    3.611639
     76          1           0        0.011663   -1.819223    2.090182
     77          6           0       -0.452655    1.518454    4.923579
     78          1           0       -0.508480    2.550001    4.552116
     79          1           0       -0.274222    1.559603    6.005154
     80          1           0        0.417122    1.038606    4.454949
     81         29           0        0.683387   -0.309653   -0.485862
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0988135      0.0752848      0.0710981
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5105.4597998098 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33577 LenP2D=  121755.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000748    0.000601   -0.000305 Ang=  -0.12 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48893769     A.U. after   12 cycles
            NFock= 12  Conv=0.57D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33577 LenP2D=  121755.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000017255   -0.000016305    0.000021450
      3        6           0.000014375    0.000000018   -0.000020052
      4        6          -0.000073763    0.000029689    0.000008580
      5        8           0.000034369   -0.000024568    0.000002424
      6        8           0.000039636   -0.000035379   -0.000038409
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000002414    0.000013796    0.000006914
      9        6          -0.000052294   -0.000048520   -0.000032953
     10        6          -0.000011584    0.000042234   -0.000008836
     11        7           0.000034163    0.000011656    0.000002472
     12        6          -0.000023562    0.000016464    0.000003342
     13        7           0.000047534    0.000033894    0.000004359
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000003172    0.000001582   -0.000007600
     16        6          -0.000040386    0.000029643   -0.000000167
     17        6           0.000046333    0.000015839    0.000023692
     18        7           0.000000012   -0.000007038    0.000000846
     19        6           0.000054086    0.000018170   -0.000007595
     20        7           0.000009106   -0.000050192    0.000039865
     21        1           0.000010048    0.000008760    0.000002757
     22        1          -0.000001489    0.000002131    0.000005237
     23        1           0.000007074    0.000005041   -0.000004977
     24        1           0.000003934    0.000007679   -0.000000277
     25        1          -0.000002453    0.000000120   -0.000001315
     26        1           0.000002022    0.000001295    0.000008805
     27        1           0.000008058    0.000001031    0.000006318
     28        1           0.000003850   -0.000009527   -0.000008846
     29        1           0.000001966    0.000000181   -0.000001487
     30        1          -0.000002086   -0.000004160   -0.000004742
     31        1           0.000002737   -0.000002636    0.000000810
     32        1           0.000007015    0.000000198   -0.000002211
     33        1          -0.000019217   -0.000010803    0.000019327
     34        1          -0.000001120   -0.000000184   -0.000003951
     35        1           0.000001073    0.000004003    0.000008154
     36        1           0.000001207    0.000006691    0.000003627
     37        1          -0.000003245    0.000005782    0.000002416
     38        1          -0.000000923   -0.000000452    0.000001878
     39        1           0.000001740   -0.000007066    0.000003446
     40        1           0.000002912   -0.000000257    0.000006377
     41        1          -0.000005719   -0.000001493   -0.000010767
     42        1          -0.000001409   -0.000001824    0.000003827
     43        1          -0.000010483   -0.000000393   -0.000002523
     44        8          -0.000045203   -0.000062800    0.000016020
     45        1           0.000052654    0.000038699   -0.000001606
     46        1          -0.000046376    0.000036863    0.000047382
     47        6          -0.000031649    0.000006375    0.000004906
     48        8           0.000003983    0.000009051    0.000019238
     49        7           0.000001891   -0.000017399   -0.000014840
     50        6           0.000040393   -0.000016048    0.000015561
     51        6          -0.000106312   -0.000016079    0.000024832
     52        8           0.000082539   -0.000019121   -0.000042207
     53        7           0.000045838    0.000043432   -0.000015699
     54        1          -0.000014134    0.000000322    0.000000097
     55        1           0.000006707   -0.000000947    0.000001911
     56        1           0.000005996    0.000005806    0.000004370
     57        1          -0.000007756    0.000013482    0.000004284
     58        6          -0.000006528   -0.000005141   -0.000003830
     59        1           0.000003600   -0.000000002   -0.000000360
     60        1           0.000000317    0.000007662    0.000000108
     61        1          -0.000003496   -0.000007781    0.000004762
     62        6           0.000010178   -0.000008138   -0.000001740
     63        1          -0.000005832    0.000006398   -0.000009123
     64        1           0.000000300   -0.000003515   -0.000008993
     65        1          -0.000003743    0.000001421    0.000001242
     66        6          -0.000022040    0.000013078    0.000066120
     67        1          -0.000002775   -0.000010061   -0.000010038
     68        1          -0.000002914   -0.000002676    0.000003640
     69        6           0.000050101   -0.000016474   -0.000075285
     70        1           0.000006372    0.000013102    0.000021699
     71        1           0.000002745    0.000014137    0.000009511
     72        8          -0.000005043    0.000006279   -0.000035607
     73        6          -0.000070987    0.000002371    0.000015754
     74        7           0.000017546   -0.000020994    0.000009021
     75        1           0.000004719   -0.000001051   -0.000009181
     76        1          -0.000000353    0.000005841    0.000000761
     77        6           0.000006312    0.000008005   -0.000017607
     78        1          -0.000001356    0.000002849   -0.000000233
     79        1           0.000003029    0.000002084   -0.000000502
     80        1          -0.000005175    0.000002058   -0.000002224
     81       29          -0.000044735   -0.000052760   -0.000051400
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000106312 RMS     0.000022305

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000111418 RMS     0.000015157
 Search for a local minimum.
 Step number  45 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   30   31   32   33   34
                                                     35   36   37   38   39
                                                     40   41   42   43   44
                                                     45
 DE= -4.82D-06 DEPred=-1.87D-06 R= 2.57D+00
 TightC=F SS=  1.41D+00  RLast= 4.29D-02 DXNew= 2.7332D-01 1.2885D-01
 Trust test= 2.57D+00 RLast= 4.29D-02 DXMaxT set to 1.63D-01
 ITU=  1  1  1  1 -1 -1 -1 -1  0  1  1  1  1  1  1  1  1 -1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0
 ITU= -1  0 -1  1  0
     Eigenvalues ---    0.00051   0.00082   0.00156   0.00226   0.00230
     Eigenvalues ---    0.00231   0.00234   0.00260   0.00296   0.00316
     Eigenvalues ---    0.00348   0.00388   0.00493   0.00563   0.00628
     Eigenvalues ---    0.00754   0.00830   0.00922   0.01127   0.01181
     Eigenvalues ---    0.01224   0.01364   0.01388   0.01434   0.01455
     Eigenvalues ---    0.01634   0.01742   0.01803   0.01840   0.01907
     Eigenvalues ---    0.01917   0.01997   0.02010   0.02047   0.02172
     Eigenvalues ---    0.02233   0.02259   0.02302   0.02345   0.02477
     Eigenvalues ---    0.02511   0.02595   0.02963   0.03121   0.03184
     Eigenvalues ---    0.03419   0.03612   0.03711   0.03888   0.03963
     Eigenvalues ---    0.04028   0.04103   0.04301   0.04347   0.04432
     Eigenvalues ---    0.04601   0.04748   0.04758   0.04870   0.05209
     Eigenvalues ---    0.05227   0.05316   0.05386   0.05388   0.05393
     Eigenvalues ---    0.05430   0.05447   0.05478   0.05482   0.05516
     Eigenvalues ---    0.05528   0.05547   0.06017   0.06446   0.06721
     Eigenvalues ---    0.06905   0.07297   0.07424   0.07493   0.07629
     Eigenvalues ---    0.07765   0.08360   0.08461   0.08732   0.09303
     Eigenvalues ---    0.09415   0.09449   0.09591   0.09922   0.09939
     Eigenvalues ---    0.10027   0.10346   0.10664   0.11105   0.11915
     Eigenvalues ---    0.12223   0.12326   0.12720   0.12850   0.12936
     Eigenvalues ---    0.13273   0.13504   0.13625   0.14802   0.14927
     Eigenvalues ---    0.15823   0.15864   0.15897   0.15962   0.15966
     Eigenvalues ---    0.15982   0.15994   0.15994   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16005
     Eigenvalues ---    0.16006   0.16008   0.16012   0.16014   0.16019
     Eigenvalues ---    0.16030   0.16041   0.16044   0.16079   0.16105
     Eigenvalues ---    0.16135   0.16246   0.16327   0.16862   0.18272
     Eigenvalues ---    0.20380   0.21596   0.21716   0.21864   0.21987
     Eigenvalues ---    0.22028   0.22178   0.22627   0.22798   0.22885
     Eigenvalues ---    0.23142   0.23223   0.23669   0.24027   0.24272
     Eigenvalues ---    0.24766   0.24849   0.25069   0.25148   0.25563
     Eigenvalues ---    0.25901   0.27088   0.27851   0.28150   0.28209
     Eigenvalues ---    0.28247   0.28291   0.28342   0.28618   0.29819
     Eigenvalues ---    0.29929   0.30763   0.31035   0.31731   0.31949
     Eigenvalues ---    0.33535   0.33601   0.33614   0.33627   0.33635
     Eigenvalues ---    0.33638   0.33644   0.33703   0.33755   0.33860
     Eigenvalues ---    0.33903   0.33934   0.33953   0.33957   0.33981
     Eigenvalues ---    0.33989   0.34012   0.34027   0.34040   0.34050
     Eigenvalues ---    0.34072   0.34111   0.34120   0.34156   0.34177
     Eigenvalues ---    0.34183   0.34201   0.34262   0.34276   0.34289
     Eigenvalues ---    0.34323   0.34420   0.35142   0.35506   0.36275
     Eigenvalues ---    0.36333   0.36387   0.36567   0.39445   0.39650
     Eigenvalues ---    0.42544   0.42649   0.43491   0.45298   0.45432
     Eigenvalues ---    0.45518   0.45609   0.45619   0.45829   0.45930
     Eigenvalues ---    0.49260   0.49422   0.49626   0.49855   0.52316
     Eigenvalues ---    0.53048   0.55159   0.55211   0.55525   0.57551
     Eigenvalues ---    0.72568   0.74502   0.75793   0.802441000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    45   44   43   42   41
 RFO step:  Lambda=-2.88578319D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.10107    0.32509   -0.50307   -0.44986    0.52678
 Iteration  1 RMS(Cart)=  0.00307133 RMS(Int)=  0.00000612
 Iteration  2 RMS(Cart)=  0.00000502 RMS(Int)=  0.00000583
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000583
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00000   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00001   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00001   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00000   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443  -0.00002   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902  -0.00002   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00000   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00002   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00001   0.00000   0.00000   0.00000   4.71564
    R1        2.91596  -0.00001   0.00001  -0.00003  -0.00002   2.91594
    R2        2.07332  -0.00001  -0.00005   0.00000  -0.00005   2.07327
    R3        2.07891   0.00001   0.00002   0.00000   0.00002   2.07893
    R4        2.07372   0.00000   0.00000   0.00000   0.00000   2.07372
    R5        2.91208   0.00001  -0.00002   0.00002   0.00000   2.91208
    R6        2.07730   0.00001   0.00002   0.00001   0.00002   2.07732
    R7        2.07339   0.00000   0.00000   0.00000   0.00000   2.07339
    R8        2.88157   0.00003   0.00005   0.00002   0.00007   2.88164
    R9        2.07569   0.00001   0.00003   0.00002   0.00004   2.07573
   R10        2.08031   0.00000  -0.00002   0.00000  -0.00002   2.08029
   R11        2.37398   0.00000  -0.00003   0.00000  -0.00004   2.37395
   R12        2.56445  -0.00002  -0.00005   0.00004  -0.00002   2.56443
   R13        5.87999   0.00001  -0.00276  -0.00052  -0.00328   5.87671
   R14        2.05567   0.00000   0.00006  -0.00018  -0.00012   2.05555
   R15        2.91875   0.00001   0.00007   0.00001   0.00007   2.91882
   R16        2.07128   0.00000   0.00001  -0.00001   0.00000   2.07128
   R17        2.07100   0.00000   0.00000   0.00000   0.00000   2.07100
   R18        2.07305   0.00000  -0.00002   0.00000  -0.00003   2.07302
   R19        2.84391   0.00000   0.00003  -0.00002   0.00001   2.84393
   R20        2.08049   0.00000  -0.00002   0.00001  -0.00001   2.08048
   R21        2.08034   0.00000  -0.00003   0.00000  -0.00003   2.08032
   R22        2.61739   0.00002   0.00000   0.00001   0.00001   2.61741
   R23        2.66100  -0.00002   0.00011  -0.00006   0.00005   2.66105
   R24        2.65275  -0.00005  -0.00006  -0.00006  -0.00012   2.65263
   R25        2.03715  -0.00001   0.00002  -0.00003  -0.00001   2.03714
   R26        2.59722   0.00001   0.00000   0.00001   0.00000   2.59723
   R27        1.91265   0.00000   0.00000   0.00000   0.00000   1.91266
   R28        2.53024   0.00000  -0.00003   0.00002  -0.00001   2.53023
   R29        2.03650   0.00000   0.00000   0.00000   0.00000   2.03651
   R30        3.87178  -0.00006   0.00011  -0.00092  -0.00081   3.87097
   R31        2.91566   0.00001  -0.00004   0.00004   0.00000   2.91566
   R32        2.07283  -0.00001   0.00000  -0.00001  -0.00001   2.07282
   R33        2.07267   0.00000   0.00000   0.00000   0.00000   2.07267
   R34        2.07007   0.00000   0.00002  -0.00001   0.00001   2.07008
   R35        2.84561   0.00000   0.00000   0.00001   0.00000   2.84561
   R36        2.07975   0.00000   0.00000   0.00000   0.00001   2.07976
   R37        2.07985   0.00000  -0.00001   0.00000  -0.00001   2.07984
   R38        2.61978   0.00002   0.00001   0.00002   0.00003   2.61981
   R39        2.65658  -0.00001   0.00005  -0.00003   0.00002   2.65660
   R40        2.64441  -0.00002  -0.00004  -0.00003  -0.00008   2.64433
   R41        2.03336   0.00000   0.00001   0.00000   0.00001   2.03337
   R42        2.59589   0.00002   0.00001   0.00003   0.00004   2.59593
   R43        1.91282   0.00000   0.00000   0.00000   0.00000   1.91282
   R44        2.52749  -0.00001  -0.00002   0.00000  -0.00002   2.52747
   R45        2.03530   0.00000   0.00001  -0.00002   0.00000   2.03529
   R46        3.78073  -0.00001   0.00039  -0.00009   0.00030   3.78103
   R47        1.84947  -0.00001  -0.00002  -0.00001  -0.00003   1.84944
   R48        2.62738  -0.00001  -0.00011   0.00037   0.00026   2.62764
   R49        3.63073  -0.00004  -0.00033   0.00009  -0.00024   3.63049
   R50        2.38806   0.00000   0.00001  -0.00003  -0.00003   2.38803
   R51        2.59802   0.00000  -0.00018   0.00013  -0.00005   2.59796
   R52        2.86930   0.00000   0.00001   0.00000   0.00001   2.86931
   R53        4.79948   0.00001  -0.00338   0.00451   0.00113   4.80061
   R54        2.76216   0.00001   0.00009   0.00000   0.00009   2.76226
   R55        1.91389   0.00000   0.00000   0.00000   0.00001   1.91390
   R56        2.89819  -0.00002  -0.00009  -0.00005  -0.00015   2.89804
   R57        2.07317  -0.00001   0.00000  -0.00002  -0.00002   2.07315
   R58        2.07145   0.00000   0.00000   0.00000   0.00001   2.07145
   R59        2.42280  -0.00003  -0.00020   0.00008  -0.00011   2.42268
   R60        2.54916   0.00006   0.00027  -0.00007   0.00021   2.54936
   R61        4.46677  -0.00001   0.00548  -0.00463   0.00085   4.46763
   R62        1.91637   0.00000  -0.00002   0.00000  -0.00002   1.91635
   R63        2.78974   0.00000  -0.00008   0.00004  -0.00004   2.78970
   R64        2.06619   0.00000   0.00001   0.00000   0.00000   2.06620
   R65        2.06936   0.00000   0.00004   0.00002   0.00006   2.06941
   R66        2.07076   0.00001  -0.00001   0.00000  -0.00001   2.07075
   R67        2.07140   0.00001   0.00001   0.00001   0.00002   2.07143
   R68        2.06945  -0.00001  -0.00003  -0.00001  -0.00004   2.06941
   R69        2.06933   0.00000   0.00001   0.00000   0.00001   2.06934
   R70        2.08153  -0.00001  -0.00001  -0.00001  -0.00002   2.08152
   R71        2.07512   0.00000   0.00000   0.00000  -0.00001   2.07512
   R72        2.92549   0.00005  -0.00005   0.00014   0.00008   2.92557
   R73        2.91672  -0.00001   0.00002  -0.00003  -0.00001   2.91671
   R74        2.07940   0.00000   0.00005  -0.00002   0.00003   2.07943
   R75        2.06900  -0.00001  -0.00001  -0.00002  -0.00003   2.06897
   R76        2.88166   0.00001  -0.00002   0.00002   0.00001   2.88167
   R77        2.39911   0.00001   0.00001  -0.00001   0.00000   2.39912
   R78        4.20580  -0.00003  -0.00155   0.00094  -0.00061   4.20519
   R79        2.57546  -0.00002  -0.00008   0.00004  -0.00004   2.57542
   R80        1.90935  -0.00001   0.00000   0.00000  -0.00001   1.90934
   R81        1.93275   0.00000   0.00001  -0.00001   0.00000   1.93274
   R82        2.07456   0.00000   0.00003  -0.00001   0.00001   2.07458
   R83        2.07297   0.00000  -0.00002   0.00001  -0.00001   2.07295
   R84        2.07559   0.00001   0.00001   0.00000   0.00001   2.07560
    A1        1.93122   0.00000   0.00002   0.00003   0.00004   1.93126
    A2        1.93853   0.00000  -0.00002   0.00001  -0.00001   1.93852
    A3        1.93619  -0.00001  -0.00007  -0.00003  -0.00010   1.93609
    A4        1.89584   0.00000   0.00005  -0.00004   0.00002   1.89586
    A5        1.88188   0.00001   0.00005   0.00003   0.00008   1.88196
    A6        1.87821   0.00000  -0.00002   0.00000  -0.00002   1.87819
    A7        1.97808   0.00005   0.00011   0.00007   0.00018   1.97826
    A8        1.91046  -0.00002  -0.00007   0.00000  -0.00007   1.91039
    A9        1.90723  -0.00001   0.00000  -0.00001  -0.00001   1.90722
   A10        1.89404  -0.00002  -0.00006  -0.00004  -0.00010   1.89394
   A11        1.90054  -0.00001   0.00002  -0.00003  -0.00001   1.90053
   A12        1.87043   0.00001   0.00001  -0.00001   0.00000   1.87043
   A13        1.99436   0.00003   0.00005   0.00001   0.00005   1.99440
   A14        1.94372  -0.00001  -0.00009  -0.00001  -0.00010   1.94362
   A15        1.92401  -0.00001   0.00000   0.00001   0.00002   1.92403
   A16        1.88806   0.00000  -0.00001  -0.00002  -0.00002   1.88804
   A17        1.85721   0.00000   0.00009   0.00002   0.00012   1.85733
   A18        1.84888   0.00000  -0.00005  -0.00002  -0.00006   1.84881
   A19        2.16653  -0.00002  -0.00002  -0.00002  -0.00004   2.16648
   A20        1.97460   0.00000  -0.00003  -0.00002  -0.00005   1.97455
   A21        2.14172   0.00002   0.00005   0.00004   0.00009   2.14181
   A22        1.60436  -0.00003   0.00033   0.00007   0.00041   1.60477
   A23        1.99057   0.00003  -0.00023   0.00011  -0.00012   1.99045
   A24        1.94428   0.00000  -0.00017   0.00005  -0.00012   1.94416
   A25        1.92190   0.00000   0.00003  -0.00003   0.00000   1.92191
   A26        1.93720   0.00000   0.00000   0.00002   0.00002   1.93722
   A27        1.89118   0.00000  -0.00012   0.00001  -0.00011   1.89107
   A28        1.88246   0.00001   0.00020  -0.00001   0.00019   1.88266
   A29        1.88498   0.00000   0.00006  -0.00004   0.00002   1.88500
   A30        1.95920  -0.00001  -0.00003  -0.00001  -0.00004   1.95916
   A31        1.90510   0.00000  -0.00011   0.00002  -0.00009   1.90500
   A32        1.91149   0.00000   0.00005  -0.00002   0.00002   1.91151
   A33        1.90835   0.00001   0.00009  -0.00001   0.00008   1.90843
   A34        1.91870   0.00000  -0.00005   0.00005   0.00000   1.91870
   A35        1.85821   0.00000   0.00005  -0.00003   0.00002   1.85824
   A36        2.29590  -0.00004   0.00012  -0.00017  -0.00004   2.29586
   A37        2.15334   0.00005  -0.00009   0.00017   0.00008   2.15342
   A38        1.83338   0.00000  -0.00003  -0.00001  -0.00003   1.83335
   A39        1.90590   0.00000   0.00004  -0.00003   0.00001   1.90591
   A40        2.25568   0.00000   0.00009   0.00002   0.00011   2.25579
   A41        2.11985  -0.00001  -0.00013   0.00000  -0.00012   2.11973
   A42        1.90086   0.00000  -0.00005   0.00006   0.00001   1.90087
   A43        2.18939   0.00000  -0.00010   0.00003  -0.00007   2.18932
   A44        2.19274   0.00000   0.00015  -0.00009   0.00006   2.19280
   A45        1.90679  -0.00001   0.00004  -0.00009  -0.00005   1.90674
   A46        2.18814   0.00001   0.00004   0.00011   0.00015   2.18828
   A47        2.18768   0.00000  -0.00007  -0.00003  -0.00010   2.18758
   A48        1.87780   0.00001   0.00000   0.00007   0.00007   1.87786
   A49        2.12102   0.00002   0.00021   0.00009   0.00030   2.12132
   A50        2.27189  -0.00003  -0.00004  -0.00027  -0.00032   2.27157
   A51        1.94088  -0.00001   0.00004  -0.00004   0.00000   1.94088
   A52        1.94138  -0.00001   0.00000  -0.00003  -0.00003   1.94135
   A53        1.92311   0.00000   0.00001   0.00001   0.00002   1.92312
   A54        1.89058   0.00001  -0.00002   0.00003   0.00000   1.89058
   A55        1.88401   0.00000   0.00002   0.00002   0.00004   1.88404
   A56        1.88187   0.00000  -0.00006   0.00003  -0.00003   1.88183
   A57        1.97280  -0.00001  -0.00002  -0.00002  -0.00004   1.97275
   A58        1.90436   0.00000  -0.00004   0.00000  -0.00005   1.90431
   A59        1.90503   0.00000   0.00003  -0.00001   0.00002   1.90505
   A60        1.91087   0.00001   0.00005   0.00002   0.00007   1.91094
   A61        1.91033   0.00000  -0.00001   0.00002   0.00001   1.91033
   A62        1.85685   0.00000   0.00000   0.00000   0.00000   1.85685
   A63        2.31527  -0.00003   0.00001  -0.00006  -0.00005   2.31521
   A64        2.13941   0.00003   0.00001   0.00006   0.00007   2.13949
   A65        1.82850   0.00000  -0.00002   0.00000  -0.00002   1.82848
   A66        1.91220   0.00000   0.00003   0.00000   0.00003   1.91222
   A67        2.25377   0.00000  -0.00001   0.00000   0.00000   2.25377
   A68        2.11711   0.00000  -0.00002   0.00000  -0.00002   2.11709
   A69        1.90088   0.00000  -0.00003   0.00000  -0.00002   1.90085
   A70        2.18938   0.00000  -0.00007   0.00001  -0.00006   2.18933
   A71        2.19285   0.00000   0.00009  -0.00002   0.00008   2.19293
   A72        1.91029  -0.00001   0.00002  -0.00001   0.00001   1.91030
   A73        2.18862   0.00000  -0.00001  -0.00003  -0.00005   2.18858
   A74        2.18418   0.00001   0.00000   0.00005   0.00004   2.18422
   A75        1.87291   0.00001  -0.00001   0.00001   0.00001   1.87292
   A76        2.20084   0.00003   0.00048   0.00000   0.00047   2.20131
   A77        2.20863  -0.00004  -0.00048  -0.00001  -0.00049   2.20814
   A78        1.87421  -0.00001  -0.00018  -0.00013  -0.00030   1.87392
   A79        1.93641   0.00007   0.00104   0.00016   0.00119   1.93760
   A80        2.02708  -0.00005  -0.00035  -0.00060  -0.00096   2.02612
   A81        1.61825   0.00002   0.00025   0.00041   0.00065   1.61890
   A82        2.12165  -0.00002  -0.00006  -0.00004  -0.00010   2.12155
   A83        2.12655   0.00001  -0.00003   0.00009   0.00007   2.12662
   A84        2.03494   0.00001   0.00008  -0.00005   0.00003   2.03498
   A85        2.19002   0.00002   0.00208  -0.00130   0.00077   2.19078
   A86        2.13287   0.00002   0.00013  -0.00007   0.00006   2.13293
   A87        2.07567   0.00000   0.00002   0.00003   0.00005   2.07572
   A88        2.07235  -0.00002  -0.00014   0.00002  -0.00011   2.07223
   A89        1.99894   0.00002  -0.00003   0.00000  -0.00003   1.99891
   A90        1.89935  -0.00001   0.00016  -0.00008   0.00008   1.89944
   A91        1.90559  -0.00001  -0.00020   0.00011  -0.00010   1.90548
   A92        1.81741   0.00000   0.00030  -0.00005   0.00025   1.81766
   A93        1.93635  -0.00001  -0.00006  -0.00001  -0.00007   1.93628
   A94        1.90242   0.00000  -0.00015   0.00002  -0.00012   1.90230
   A95        2.11453   0.00000   0.00023  -0.00005   0.00018   2.11471
   A96        2.02302   0.00000  -0.00012   0.00015   0.00003   2.02305
   A97        2.14448   0.00000  -0.00011  -0.00011  -0.00023   2.14425
   A98        1.98327   0.00002  -0.00021   0.00095   0.00074   1.98401
   A99        2.05945   0.00001   0.00023  -0.00003   0.00020   2.05965
   A100       2.16472  -0.00002  -0.00030   0.00001  -0.00029   2.16443
   A101       2.04779   0.00001   0.00010   0.00006   0.00016   2.04795
   A102       1.89429   0.00000   0.00002   0.00000   0.00002   1.89431
   A103       1.92183   0.00000   0.00014   0.00004   0.00018   1.92201
   A104       1.92211   0.00000  -0.00002  -0.00003  -0.00005   1.92206
   A105       1.89503   0.00000   0.00000   0.00000  -0.00001   1.89503
   A106       1.90780   0.00000  -0.00021  -0.00001  -0.00022   1.90758
   A107       1.92228   0.00000   0.00007   0.00001   0.00007   1.92235
   A108       1.90251   0.00000   0.00011  -0.00002   0.00010   1.90261
   A109       1.90561   0.00000  -0.00008   0.00004  -0.00004   1.90557
   A110       1.97848   0.00000  -0.00004   0.00002  -0.00002   1.97846
   A111       1.87317   0.00000   0.00005  -0.00002   0.00003   1.87320
   A112       1.89559  -0.00001  -0.00006  -0.00003  -0.00009   1.89551
   A113       1.90559   0.00000   0.00001   0.00001   0.00002   1.90562
   A114       1.84215   0.00000   0.00000   0.00005   0.00005   1.84220
   A115       1.93319   0.00000  -0.00003  -0.00005  -0.00008   1.93312
   A116       1.91829   0.00000  -0.00008   0.00000  -0.00008   1.91822
   A117       1.88008   0.00001   0.00007   0.00002   0.00009   1.88016
   A118       1.90682   0.00001   0.00001   0.00002   0.00003   1.90685
   A119       1.97778  -0.00001   0.00003  -0.00003   0.00000   1.97778
   A120       1.91893   0.00000  -0.00003  -0.00001  -0.00004   1.91889
   A121       1.92290   0.00001   0.00005  -0.00006   0.00000   1.92290
   A122       2.02337  -0.00007   0.00013  -0.00029  -0.00017   2.02320
   A123       1.86283   0.00000  -0.00016   0.00015  -0.00001   1.86283
   A124       1.87050   0.00004  -0.00001   0.00019   0.00018   1.87068
   A125       1.85767   0.00002  -0.00001   0.00006   0.00005   1.85773
   A126       2.35519  -0.00011   0.00084  -0.00069   0.00015   2.35534
   A127       2.10587   0.00007   0.00001   0.00017   0.00018   2.10605
   A128       2.06879  -0.00005   0.00005  -0.00019  -0.00014   2.06866
   A129       2.10827  -0.00001  -0.00007   0.00002  -0.00005   2.10822
   A130       2.11359   0.00000   0.00009  -0.00004   0.00005   2.11364
   A131       2.06626   0.00001   0.00000   0.00000   0.00000   2.06626
   A132       2.09895   0.00000  -0.00018   0.00005  -0.00013   2.09882
   A133       1.93117   0.00000  -0.00004   0.00004  -0.00001   1.93117
   A134       1.93581  -0.00001   0.00000  -0.00003  -0.00003   1.93578
   A135       1.94569   0.00000  -0.00002   0.00001   0.00000   1.94569
   A136       1.88246   0.00000   0.00007  -0.00003   0.00004   1.88250
   A137       1.88221   0.00000  -0.00001   0.00001   0.00000   1.88221
   A138       1.88416   0.00000   0.00001   0.00000   0.00001   1.88416
   A139       1.72229   0.00001   0.00071  -0.00027   0.00044   1.72272
   A140       1.57984  -0.00002   0.00012  -0.00016  -0.00004   1.57980
   A141       1.51135  -0.00002   0.00102  -0.00084   0.00018   1.51153
   A142       1.66700   0.00004   0.00115  -0.00013   0.00102   1.66802
   A143       2.97114   0.00000  -0.00062   0.00027  -0.00030   2.97084
   A144       1.45157   0.00001  -0.00006  -0.00035  -0.00043   1.45114
   A145       1.55286   0.00001  -0.00009   0.00031   0.00022   1.55309
   A146       1.53438  -0.00002  -0.00070   0.00002  -0.00065   1.53373
   A147       1.64369  -0.00001   0.00062   0.00003   0.00063   1.64432
   A148       1.42151  -0.00001  -0.00064   0.00004  -0.00060   1.42091
   A149       1.64933   0.00001  -0.00024   0.00047   0.00025   1.64958
   A150       1.49675   0.00000  -0.00096   0.00051  -0.00044   1.49632
   A151       1.62962  -0.00002  -0.00105   0.00053  -0.00052   1.62910
   A152       3.16923  -0.00003  -0.00078  -0.00020  -0.00098   3.16825
   A153       3.27515   0.00003   0.00062   0.00004   0.00066   3.27581
   A154       3.17835   0.00002   0.00217  -0.00097   0.00120   3.17955
   A155       3.20822   0.00002  -0.00023   0.00030   0.00006   3.20828
   A156       3.29292   0.00002   0.00002   0.00040   0.00041   3.29333
   A157       3.29385   0.00000   0.00041   0.00049   0.00090   3.29476
    D1        1.07182   0.00000   0.00018   0.00000   0.00018   1.07200
    D2       -3.09449   0.00000   0.00012   0.00000   0.00013  -3.09436
    D3       -1.05106   0.00000   0.00009  -0.00001   0.00008  -1.05098
    D4       -1.03525   0.00000   0.00012   0.00002   0.00014  -1.03511
    D5        1.08163   0.00000   0.00006   0.00003   0.00009   1.08172
    D6        3.12506   0.00000   0.00003   0.00001   0.00004   3.12510
    D7       -3.12340   0.00001   0.00021   0.00004   0.00024  -3.12316
    D8       -1.00652   0.00000   0.00015   0.00004   0.00019  -1.00633
    D9        1.03690   0.00000   0.00011   0.00003   0.00014   1.03705
   D10       -1.23301  -0.00001  -0.00054  -0.00015  -0.00069  -1.23370
   D11        0.91281   0.00000  -0.00058  -0.00018  -0.00076   0.91205
   D12        2.95980  -0.00001  -0.00069  -0.00019  -0.00088   2.95892
   D13        2.92409  -0.00001  -0.00047  -0.00018  -0.00065   2.92345
   D14       -1.21327   0.00000  -0.00052  -0.00020  -0.00072  -1.21399
   D15        0.83372  -0.00001  -0.00063  -0.00022  -0.00085   0.83287
   D16        0.89362   0.00000  -0.00046  -0.00013  -0.00059   0.89303
   D17        3.03943   0.00001  -0.00050  -0.00016  -0.00066   3.03877
   D18       -1.19676   0.00000  -0.00061  -0.00017  -0.00079  -1.19755
   D19       -0.27659   0.00000   0.00158   0.00047   0.00205  -0.27454
   D20        2.89246   0.00001   0.00164   0.00059   0.00223   2.89469
   D21       -2.45230   0.00000   0.00167   0.00049   0.00216  -2.45014
   D22        0.71675   0.00001   0.00173   0.00061   0.00234   0.71909
   D23        1.85086   0.00000   0.00168   0.00050   0.00218   1.85304
   D24       -1.26328   0.00001   0.00174   0.00063   0.00236  -1.26091
   D25       -2.83801   0.00001  -0.00025  -0.00023  -0.00048  -2.83849
   D26        0.27357   0.00000  -0.00031  -0.00037  -0.00068   0.27289
   D27        3.01965   0.00001   0.00061   0.00039   0.00102   3.02067
   D28       -0.09493   0.00002   0.00066   0.00052   0.00119  -0.09374
   D29       -0.63896  -0.00001  -0.00067   0.00045  -0.00022  -0.63918
   D30       -0.52130  -0.00001  -0.00119   0.00028  -0.00090  -0.52220
   D31        1.67314   0.00002  -0.00049  -0.00009  -0.00057   1.67257
   D32       -0.98821  -0.00001  -0.00079  -0.00010  -0.00089  -0.98910
   D33        1.13053   0.00000  -0.00077  -0.00010  -0.00087   1.12965
   D34       -3.12457  -0.00001  -0.00075  -0.00014  -0.00089  -3.12545
   D35       -3.08695   0.00000  -0.00056  -0.00012  -0.00068  -3.08763
   D36       -0.96822   0.00000  -0.00053  -0.00013  -0.00066  -0.96888
   D37        1.05988   0.00000  -0.00051  -0.00016  -0.00067   1.05920
   D38        1.10982   0.00000  -0.00065  -0.00007  -0.00072   1.10910
   D39       -3.05463   0.00000  -0.00063  -0.00007  -0.00070  -3.05534
   D40       -1.02654   0.00000  -0.00061  -0.00011  -0.00072  -1.02726
   D41        0.07908   0.00000   0.00163  -0.00141   0.00022   0.07930
   D42       -3.10422  -0.00001   0.00191  -0.00149   0.00042  -3.10380
   D43       -2.03779   0.00000   0.00172  -0.00142   0.00030  -2.03749
   D44        1.06210   0.00000   0.00201  -0.00151   0.00050   1.06260
   D45        2.21135   0.00000   0.00164  -0.00142   0.00022   2.21157
   D46       -0.97195  -0.00001   0.00192  -0.00150   0.00043  -0.97153
   D47        3.10362   0.00000   0.00045  -0.00048  -0.00003   3.10359
   D48        0.02607  -0.00001   0.00042  -0.00037   0.00005   0.02612
   D49       -0.00191   0.00000   0.00021  -0.00042  -0.00021  -0.00212
   D50       -3.07946  -0.00001   0.00018  -0.00031  -0.00013  -3.07959
   D51       -3.10181   0.00000  -0.00046   0.00024  -0.00022  -3.10203
   D52        0.01930   0.00000  -0.00027   0.00013  -0.00014   0.01916
   D53        0.00747   0.00000  -0.00023   0.00017  -0.00006   0.00741
   D54        3.12858   0.00000  -0.00005   0.00006   0.00002   3.12859
   D55       -0.00442   0.00001  -0.00011   0.00052   0.00041  -0.00400
   D56       -2.99307   0.00002  -0.00110   0.00125   0.00015  -2.99292
   D57        3.07903   0.00001  -0.00007   0.00042   0.00035   3.07938
   D58        0.09038   0.00002  -0.00106   0.00115   0.00009   0.09047
   D59       -0.01056   0.00001   0.00017   0.00015   0.00033  -0.01024
   D60        3.09591   0.00000   0.00054  -0.00031   0.00023   3.09614
   D61       -3.13162   0.00001  -0.00001   0.00026   0.00025  -3.13137
   D62       -0.02515   0.00000   0.00036  -0.00021   0.00015  -0.02499
   D63        0.00916  -0.00001  -0.00004  -0.00041  -0.00045   0.00871
   D64        2.97997  -0.00001   0.00110  -0.00118  -0.00008   2.97990
   D65       -3.09733   0.00000  -0.00041   0.00005  -0.00036  -3.09769
   D66       -0.12651   0.00000   0.00073  -0.00072   0.00001  -0.12650
   D67       -2.16543   0.00001   0.00129   0.00054   0.00180  -2.16363
   D68        1.03367   0.00001   0.00061   0.00097   0.00160   1.03527
   D69        2.67695   0.00000   0.00123   0.00100   0.00224   2.67919
   D70       -0.61690   0.00000   0.00082   0.00051   0.00133  -0.61557
   D71        1.16738   0.00001   0.00003   0.00141   0.00141   1.16880
   D72       -1.91671   0.00001  -0.00064   0.00183   0.00121  -1.91549
   D73       -0.27342   0.00000  -0.00002   0.00187   0.00185  -0.27157
   D74        2.71591   0.00000  -0.00043   0.00138   0.00095   2.71685
   D75       -1.05357   0.00000  -0.00005   0.00022   0.00017  -1.05340
   D76        3.09914   0.00000  -0.00006   0.00020   0.00014   3.09928
   D77        1.07670   0.00000  -0.00006   0.00022   0.00016   1.07686
   D78        1.05529   0.00000  -0.00005   0.00020   0.00015   1.05545
   D79       -1.07518   0.00000  -0.00006   0.00019   0.00013  -1.07505
   D80       -3.09763   0.00000  -0.00005   0.00020   0.00015  -3.09748
   D81        3.14128   0.00000  -0.00011   0.00021   0.00011   3.14139
   D82        1.01080   0.00000  -0.00012   0.00020   0.00008   1.01089
   D83       -1.01164   0.00000  -0.00012   0.00021   0.00010  -1.01154
   D84       -0.07650   0.00000  -0.00129  -0.00028  -0.00156  -0.07807
   D85        3.07075   0.00000  -0.00133  -0.00022  -0.00155   3.06921
   D86        2.05032  -0.00001  -0.00132  -0.00028  -0.00160   2.04872
   D87       -1.08561  -0.00001  -0.00137  -0.00022  -0.00158  -1.08719
   D88       -2.20380   0.00000  -0.00131  -0.00026  -0.00156  -2.20536
   D89        0.94346   0.00000  -0.00135  -0.00020  -0.00155   0.94192
   D90       -3.13781  -0.00001  -0.00009  -0.00002  -0.00011  -3.13792
   D91       -0.01168   0.00000   0.00006   0.00022   0.00028  -0.01140
   D92       -0.00116  -0.00001  -0.00005  -0.00007  -0.00012  -0.00128
   D93        3.12497   0.00000   0.00010   0.00016   0.00026   3.12524
   D94        3.13638   0.00000   0.00002   0.00001   0.00003   3.13642
   D95        0.00750   0.00000   0.00057  -0.00018   0.00039   0.00789
   D96       -0.00090   0.00001  -0.00001   0.00006   0.00004  -0.00085
   D97       -3.12978   0.00000   0.00054  -0.00013   0.00040  -3.12938
   D98        0.00284   0.00001   0.00010   0.00006   0.00016   0.00299
   D99        3.10360   0.00000  -0.00018  -0.00004  -0.00022   3.10337
   D100      -3.12472   0.00000  -0.00004  -0.00015  -0.00019  -3.12491
   D101      -0.02396  -0.00001  -0.00031  -0.00026  -0.00058  -0.02453
   D102       0.00273   0.00000   0.00007  -0.00002   0.00005   0.00278
   D103      -3.12492  -0.00001  -0.00029  -0.00015  -0.00044  -3.12536
   D104       3.13158   0.00000  -0.00048   0.00017  -0.00031   3.13127
   D105       0.00393   0.00000  -0.00084   0.00004  -0.00080   0.00313
   D106      -0.00338   0.00000  -0.00010  -0.00003  -0.00013  -0.00351
   D107      -3.10391   0.00000   0.00014   0.00008   0.00023  -3.10368
   D108       3.12431   0.00000   0.00026   0.00011   0.00036   3.12467
   D109       0.02378   0.00001   0.00050   0.00021   0.00072   0.02450
   D110       0.34161   0.00002  -0.00093   0.00005  -0.00088   0.34073
   D111       3.13755   0.00001   0.00419  -0.00320   0.00100   3.13855
   D112       1.83350   0.00000   0.00001  -0.00083  -0.00082   1.83268
   D113      -2.95131   0.00000  -0.00094  -0.00035  -0.00129  -2.95260
   D114      -1.32099  -0.00002  -0.00197   0.00017  -0.00180  -1.32279
   D115      -2.84851   0.00001  -0.00124  -0.00008  -0.00132  -2.84983
   D116      -0.05257   0.00000   0.00388  -0.00333   0.00056  -0.05201
   D117      -1.35662  -0.00001  -0.00030  -0.00095  -0.00126  -1.35788
   D118       0.14175  -0.00001  -0.00125  -0.00048  -0.00172   0.14003
   D119       1.77207  -0.00003  -0.00228   0.00005  -0.00224   1.76984
   D120       0.38725   0.00001   0.00099  -0.00030   0.00072   0.38797
   D121      -1.84496   0.00004   0.00084   0.00045   0.00133  -1.84363
   D122       0.23073  -0.00002  -0.00061  -0.00104  -0.00164   0.22908
   D123      -2.56932  -0.00002  -0.00570   0.00218  -0.00352  -2.57284
   D124      -1.28112   0.00000  -0.00164  -0.00019  -0.00182  -1.28295
   D125      -2.76582  -0.00001  -0.00052  -0.00070  -0.00123  -2.76705
   D126       1.89875   0.00002   0.00055  -0.00118  -0.00062   1.89813
   D127      -1.91561  -0.00002  -0.00096  -0.00053  -0.00149  -1.91710
   D128       1.56753  -0.00002  -0.00605   0.00269  -0.00337   1.56416
   D129       2.85572   0.00000  -0.00200   0.00032  -0.00167   2.85405
   D130       1.37102  -0.00001  -0.00087  -0.00020  -0.00108   1.36995
   D131      -0.24759   0.00002   0.00020  -0.00067  -0.00047  -0.24806
   D132       0.88461  -0.00001  -0.00019  -0.00039  -0.00057   0.88404
   D133      -2.26646  -0.00002  -0.00035  -0.00067  -0.00101  -2.26747
   D134       0.10277   0.00001  -0.00054   0.00016  -0.00037   0.10240
   D135      -3.11260   0.00001  -0.00031  -0.00010  -0.00040  -3.11299
   D136      -3.02982   0.00001  -0.00039   0.00043   0.00005  -3.02977
   D137       0.03800   0.00001  -0.00016   0.00017   0.00002   0.03802
   D138      -1.10982  -0.00001  -0.00255  -0.00028  -0.00282  -1.11264
   D139       0.93145   0.00000  -0.00246  -0.00029  -0.00275   0.92870
   D140       3.05993   0.00000  -0.00253  -0.00024  -0.00277   3.05716
   D141       2.02274  -0.00001  -0.00270  -0.00055  -0.00324   2.01950
   D142      -2.21917  -0.00001  -0.00261  -0.00056  -0.00317  -2.22234
   D143      -0.09070  -0.00001  -0.00268  -0.00051  -0.00319  -0.09389
   D144       3.06130   0.00002   0.00158  -0.00007   0.00151   3.06281
   D145       1.33043   0.00000   0.00098   0.00007   0.00106   1.33149
   D146      -1.64635   0.00000   0.00174  -0.00030   0.00144  -1.64491
   D147      -0.23114  -0.00001   0.00096  -0.00021   0.00075  -0.23039
   D148      -1.61647   0.00000   0.00094  -0.00100  -0.00005  -1.61652
   D149       0.40892   0.00001   0.00142  -0.00111   0.00031   0.40922
   D150       2.48356   0.00000   0.00121  -0.00107   0.00015   2.48371
   D151       1.59876   0.00000   0.00071  -0.00074  -0.00003   1.59873
   D152      -2.65904   0.00001   0.00118  -0.00086   0.00033  -2.65871
   D153      -0.58439   0.00000   0.00098  -0.00082   0.00017  -0.58422
   D154       0.73752   0.00002   0.00067   0.00152   0.00220   0.73972
   D155      -2.45432   0.00001   0.00064   0.00135   0.00200  -2.45232
   D156      -1.33467   0.00002   0.00029   0.00165   0.00195  -1.33272
   D157       1.75667   0.00000   0.00027   0.00148   0.00175   1.75842
   D158       2.90439   0.00002   0.00032   0.00166   0.00199   2.90638
   D159      -0.28745   0.00000   0.00030   0.00149   0.00179  -0.28566
   D160       0.95835  -0.00003  -0.00105  -0.00074  -0.00177   0.95658
   D161      -2.12942  -0.00001  -0.00102  -0.00056  -0.00157  -2.13099
   D162       0.02550   0.00001   0.00020   0.00052   0.00071   0.02622
   D163      -2.95100   0.00001  -0.00004   0.00020   0.00016  -2.95084
   D164       3.11589   0.00000   0.00018   0.00035   0.00052   3.11642
   D165       0.13939  -0.00001  -0.00006   0.00003  -0.00003   0.13936
   D166      -2.56385   0.00000  -0.00017   0.00102   0.00087  -2.56298
   D167       0.54461   0.00000   0.00062   0.00059   0.00119   0.54581
   D168      -1.11129   0.00002  -0.00022   0.00064   0.00043  -1.11086
   D169       2.18608   0.00002   0.00051   0.00099   0.00149   2.18758
   D170      -3.05893   0.00000  -0.00266  -0.00127  -0.00393  -3.06286
   D171      -0.98678   0.00000  -0.00257  -0.00125  -0.00382  -0.99060
   D172       1.13641  -0.00001  -0.00241  -0.00124  -0.00365   1.13276
   D173       0.24674  -0.00001  -0.00291  -0.00158  -0.00449   0.24225
   D174       2.31889  -0.00001  -0.00282  -0.00156  -0.00438   2.31451
   D175      -1.84111  -0.00001  -0.00266  -0.00155  -0.00421  -1.84532
   D176       1.07066   0.00000  -0.00025  -0.00062  -0.00087   1.06979
   D177       3.11904   0.00001  -0.00043  -0.00048  -0.00091   3.11814
   D178      -1.05368  -0.00001  -0.00031  -0.00065  -0.00096  -1.05464
   D179      -0.93588   0.00000  -0.00028  -0.00066  -0.00094  -0.93682
   D180       1.11251   0.00000  -0.00045  -0.00052  -0.00098   1.11153
   D181      -3.06022  -0.00001  -0.00033  -0.00069  -0.00103  -3.06125
   D182      -3.04732  -0.00001  -0.00035  -0.00068  -0.00104  -3.04835
   D183      -0.99893  -0.00001  -0.00053  -0.00054  -0.00107  -1.00000
   D184       1.11153  -0.00002  -0.00041  -0.00072  -0.00112   1.11041
   D185      -3.07434  -0.00001  -0.00100   0.00031  -0.00069  -3.07503
   D186      -0.98593  -0.00001  -0.00094   0.00027  -0.00066  -0.98659
   D187       1.11426  -0.00001  -0.00094   0.00026  -0.00068   1.11358
   D188      -1.06075   0.00000  -0.00104   0.00038  -0.00066  -1.06141
   D189       1.02766   0.00000  -0.00098   0.00035  -0.00063   1.02704
   D190       3.12785   0.00000  -0.00098   0.00033  -0.00065   3.12720
   D191       1.03554   0.00001  -0.00093   0.00040  -0.00053   1.03501
   D192       3.12395   0.00001  -0.00086   0.00036  -0.00050   3.12345
   D193      -1.05905   0.00001  -0.00087   0.00035  -0.00052  -1.05957
   D194      -2.42365   0.00001  -0.00081   0.00163   0.00082  -2.42283
   D195       0.74191   0.00001  -0.00059   0.00169   0.00110   0.74301
   D196       1.70962   0.00002  -0.00085   0.00170   0.00085   1.71046
   D197      -1.40801   0.00002  -0.00064   0.00176   0.00112  -1.40688
   D198      -0.27853  -0.00001  -0.00066   0.00141   0.00075  -0.27778
   D199       2.88703  -0.00001  -0.00045   0.00147   0.00103   2.88806
   D200       3.11176  -0.00001  -0.00074  -0.00034  -0.00108   3.11069
   D201      -0.05434  -0.00002  -0.00096  -0.00040  -0.00136  -0.05571
   D202      -3.05262  -0.00001   0.00005   0.00028   0.00033  -3.05229
   D203      -1.33308   0.00000   0.00066   0.00001   0.00068  -1.33240
   D204       1.64306   0.00000  -0.00014   0.00041   0.00026   1.64332
   D205       0.21759   0.00001   0.00058   0.00031   0.00089   0.21848
   D206      -0.01564   0.00001   0.00049   0.00008   0.00056  -0.01508
   D207       3.02560   0.00000  -0.00049   0.00018  -0.00031   3.02529
   D208      -3.13323   0.00001   0.00070   0.00014   0.00084  -3.13239
   D209      -0.09199   0.00000  -0.00028   0.00024  -0.00003  -0.09202
         Item               Value     Threshold  Converged?
 Maximum Force            0.000111     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.013119     0.001800     NO 
 RMS     Displacement     0.003071     0.001200     NO 
 Predicted change in Energy=-7.998507D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.940774    0.880890    1.050751
      2          6           0       -6.212928   -0.177357   -0.038765
      3          6           0       -5.152661   -1.294747   -0.083170
      4          6           0       -3.793212   -0.848291   -0.610324
      5          8           0       -3.598058    0.220743   -1.240576
      6          8           0       -2.804353   -1.743471   -0.360584
      7          6           0       -3.115848    3.782680   -2.599252
      8          6           0       -1.777116    3.863545   -3.365392
      9          6           0       -0.739983    2.930748   -2.800510
     10          6           0       -0.808872    1.981684   -1.794054
     11          7           0        0.576841    2.846982   -3.292340
     12          6           0        1.250383    1.870597   -2.598099
     13          7           0        0.433245    1.337658   -1.681025
     14          6           0        3.937031    4.315243    1.686672
     15          6           0        4.347956    2.963594    2.306941
     16          6           0        3.578473    1.798457    1.743131
     17          6           0        2.528265    1.714088    0.842077
     18          7           0        3.849650    0.466807    2.102955
     19          6           0        2.982793   -0.361047    1.431919
     20          7           0        2.174226    0.372675    0.659440
     21          1           0       -4.983789    1.385814    0.869322
     22          1           0       -5.911714    0.421411    2.049900
     23          1           0       -6.727741    1.645623    1.059730
     24          1           0       -7.196721   -0.636317    0.134169
     25          1           0       -6.252562    0.313929   -1.019020
     26          1           0       -5.004801   -1.745598    0.907496
     27          1           0       -5.487979   -2.112012   -0.740049
     28          1           0       -3.508830    2.759538   -2.587936
     29          1           0       -3.860543    4.433106   -3.071938
     30          1           0       -2.993449    4.107760   -1.558702
     31          1           0       -1.951453    3.616960   -4.424107
     32          1           0       -1.402720    4.898550   -3.343567
     33          1           0       -1.653623    1.683659   -1.194320
     34          1           0        0.957744    3.402943   -4.047479
     35          1           0        2.264709    1.558619   -2.785697
     36          1           0        4.110422    4.323814    0.603607
     37          1           0        2.876694    4.529392    1.867813
     38          1           0        4.523498    5.127964    2.128860
     39          1           0        4.201056    3.007779    3.396757
     40          1           0        5.424883    2.804498    2.144943
     41          1           0        2.005059    2.504632    0.333055
     42          1           0        4.560383    0.169313    2.759419
     43          1           0        2.948600   -1.433730    1.522350
     44          8           0       -0.653294   -1.258543   -1.488725
     45          1           0       -0.864320   -0.792272   -2.322920
     46          1           0       -1.855099   -1.498169   -0.831692
     47          6           0        3.353477   -1.949687   -1.883676
     48          8           0        2.582001   -0.961406   -2.041911
     49          7           0        2.865303   -3.212476   -1.644762
     50          6           0        1.435814   -3.515319   -1.683253
     51          6           0        0.726557   -3.412795   -0.327416
     52          8           0        0.972312   -2.446498    0.478484
     53          7           0       -0.201191   -4.358958   -0.074372
     54          1           0        0.931871   -2.766413   -2.306733
     55          1           0        1.289595   -4.506519   -2.127913
     56          1           0        3.519968   -3.971373   -1.499045
     57          1           0       -0.351024   -5.078046   -0.773538
     58          6           0       -1.148595   -4.304965    1.056472
     59          1           0       -1.727968   -5.232142    1.069108
     60          1           0       -0.602356   -4.222002    2.001963
     61          1           0       -1.829117   -3.454320    0.937938
     62          6           0        4.863280   -1.807704   -1.959795
     63          1           0        5.141939   -1.495411   -2.972896
     64          1           0        5.185273   -1.016573   -1.274488
     65          1           0        5.398938   -2.732046   -1.719393
     66          6           0       -1.754628    0.747040    4.610580
     67          1           0       -1.713061   -0.263620    5.046611
     68          1           0       -2.595252    1.248180    5.108620
     69          6           0       -2.075760    0.679145    3.097628
     70          1           0       -3.059481    0.210801    2.943361
     71          1           0       -2.138326    1.688958    2.679223
     72          8           0       -0.729675    0.359499    1.098143
     73          6           0       -1.073944   -0.083239    2.237107
     74          7           0       -0.579197   -1.263577    2.705503
     75          1           0       -0.856048   -1.624196    3.607821
     76          1           0        0.010742   -1.823733    2.085631
     77          6           0       -0.449549    1.508907    4.924553
     78          1           0       -0.504970    2.540804    4.553984
     79          1           0       -0.270055    1.548992    6.005986
     80          1           0        0.419416    1.028795    4.454677
     81         29           0        0.682333   -0.308018   -0.486969
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0987865      0.0752968      0.0711098
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5105.4902521580 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33577 LenP2D=  121752.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000783   -0.000012   -0.000111 Ang=  -0.09 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48893984     A.U. after   12 cycles
            NFock= 12  Conv=0.74D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33577 LenP2D=  121752.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001603   -0.000006391    0.000012658
      3        6           0.000006581   -0.000002911    0.000000776
      4        6          -0.000020906    0.000041450   -0.000019334
      5        8           0.000013509   -0.000038367    0.000006673
      6        8           0.000019864   -0.000016632   -0.000004000
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000017563    0.000019990    0.000015312
      9        6          -0.000066243   -0.000042818   -0.000023677
     10        6           0.000021731    0.000053333   -0.000031013
     11        7           0.000048658   -0.000007633    0.000018090
     12        6          -0.000003286    0.000025448   -0.000030588
     13        7          -0.000019777   -0.000008558    0.000059958
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000006754    0.000003013   -0.000001094
     16        6          -0.000024101    0.000033831   -0.000004140
     17        6           0.000030656   -0.000010174    0.000000818
     18        7           0.000015057   -0.000025308    0.000012568
     19        6           0.000010625    0.000019040   -0.000008873
     20        7           0.000029097   -0.000012025    0.000022440
     21        1          -0.000001602    0.000003208    0.000002788
     22        1          -0.000003856   -0.000002316    0.000001709
     23        1           0.000001026    0.000001014   -0.000000938
     24        1           0.000001264    0.000001372   -0.000001093
     25        1          -0.000000693   -0.000000009   -0.000001154
     26        1           0.000000360    0.000003011    0.000003904
     27        1          -0.000002716    0.000000047    0.000000999
     28        1           0.000001171   -0.000001274    0.000005129
     29        1          -0.000001866   -0.000002923   -0.000000269
     30        1           0.000001312    0.000000502    0.000000539
     31        1          -0.000004466   -0.000002439   -0.000001999
     32        1           0.000004910   -0.000005055    0.000001769
     33        1          -0.000009458   -0.000010197    0.000006189
     34        1          -0.000008298    0.000001935    0.000000004
     35        1           0.000002283    0.000000183   -0.000003562
     36        1          -0.000000613    0.000004527    0.000001141
     37        1          -0.000000989    0.000003154    0.000001796
     38        1           0.000000408    0.000002360   -0.000000764
     39        1           0.000002087   -0.000002972    0.000000786
     40        1           0.000000455    0.000001265    0.000004067
     41        1          -0.000006559   -0.000000549   -0.000005183
     42        1          -0.000004629    0.000003356   -0.000008938
     43        1          -0.000004011   -0.000000928    0.000001952
     44        8          -0.000024335    0.000005735    0.000008113
     45        1           0.000031502    0.000010621    0.000016226
     46        1          -0.000027934    0.000001848    0.000019674
     47        6          -0.000017176   -0.000015567   -0.000025129
     48        8           0.000004416   -0.000022664    0.000029963
     49        7           0.000007797    0.000024100   -0.000005708
     50        6           0.000000454   -0.000002467   -0.000009513
     51        6          -0.000003276    0.000016807    0.000003052
     52        8           0.000038583   -0.000018078   -0.000021408
     53        7          -0.000000201   -0.000001278   -0.000000269
     54        1          -0.000005425   -0.000004214    0.000012667
     55        1           0.000002600   -0.000002176   -0.000000314
     56        1          -0.000000642    0.000001911    0.000012476
     57        1          -0.000009710    0.000004673    0.000000705
     58        6           0.000010669   -0.000002140   -0.000000175
     59        1          -0.000002471   -0.000000998    0.000000394
     60        1           0.000000529    0.000001212    0.000003400
     61        1          -0.000003210   -0.000004488    0.000005962
     62        6           0.000008480   -0.000001928    0.000009524
     63        1          -0.000000163    0.000002707   -0.000009562
     64        1          -0.000002451   -0.000003021   -0.000008496
     65        1          -0.000000123    0.000001025    0.000001273
     66        6          -0.000031257    0.000022619    0.000046791
     67        1          -0.000000599   -0.000003872   -0.000008836
     68        1           0.000001305   -0.000005875   -0.000002986
     69        6           0.000046198   -0.000034035   -0.000056381
     70        1          -0.000009233    0.000015531    0.000016447
     71        1          -0.000002888    0.000003918    0.000010176
     72        8           0.000004107   -0.000020208    0.000010234
     73        6          -0.000015622    0.000030145   -0.000010993
     74        7           0.000015569    0.000005639    0.000011671
     75        1           0.000005867   -0.000009630    0.000007233
     76        1          -0.000011220    0.000007434   -0.000011384
     77        6           0.000007072   -0.000005536   -0.000019878
     78        1          -0.000001287    0.000005322    0.000004147
     79        1           0.000001119    0.000001568    0.000003790
     80        1          -0.000002348   -0.000000164   -0.000000904
     81       29          -0.000068913   -0.000015895   -0.000053952
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000068913 RMS     0.000016320

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000066549 RMS     0.000009585
 Search for a local minimum.
 Step number  46 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   30   31   32   33   34
                                                     35   36   37   38   39
                                                     40   41   42   43   44
                                                     45   46
 DE= -2.15D-06 DEPred=-8.00D-07 R= 2.69D+00
 TightC=F SS=  1.41D+00  RLast= 1.98D-02 DXNew= 2.7332D-01 5.9252D-02
 Trust test= 2.69D+00 RLast= 1.98D-02 DXMaxT set to 1.63D-01
 ITU=  1  1  1  1  1 -1 -1 -1 -1  0  1  1  1  1  1  1  1  1 -1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1
 ITU=  0 -1  0 -1  1  0
     Eigenvalues ---    0.00059   0.00077   0.00153   0.00226   0.00230
     Eigenvalues ---    0.00231   0.00234   0.00246   0.00281   0.00299
     Eigenvalues ---    0.00320   0.00382   0.00496   0.00555   0.00619
     Eigenvalues ---    0.00751   0.00830   0.00926   0.01142   0.01172
     Eigenvalues ---    0.01218   0.01359   0.01387   0.01428   0.01480
     Eigenvalues ---    0.01671   0.01757   0.01822   0.01843   0.01893
     Eigenvalues ---    0.01916   0.02001   0.02023   0.02100   0.02168
     Eigenvalues ---    0.02222   0.02242   0.02301   0.02373   0.02485
     Eigenvalues ---    0.02512   0.02590   0.03035   0.03139   0.03169
     Eigenvalues ---    0.03422   0.03614   0.03719   0.03890   0.03985
     Eigenvalues ---    0.04031   0.04104   0.04299   0.04349   0.04451
     Eigenvalues ---    0.04622   0.04751   0.04758   0.04880   0.05222
     Eigenvalues ---    0.05225   0.05326   0.05386   0.05388   0.05399
     Eigenvalues ---    0.05431   0.05450   0.05478   0.05481   0.05517
     Eigenvalues ---    0.05528   0.05597   0.06009   0.06298   0.06622
     Eigenvalues ---    0.06908   0.07294   0.07401   0.07492   0.07627
     Eigenvalues ---    0.07811   0.08361   0.08464   0.08704   0.09208
     Eigenvalues ---    0.09353   0.09448   0.09582   0.09918   0.09935
     Eigenvalues ---    0.09952   0.10309   0.10661   0.11139   0.11934
     Eigenvalues ---    0.12214   0.12326   0.12691   0.12868   0.12933
     Eigenvalues ---    0.13246   0.13419   0.13620   0.14702   0.14921
     Eigenvalues ---    0.15790   0.15891   0.15903   0.15963   0.15969
     Eigenvalues ---    0.15983   0.15990   0.15994   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16005
     Eigenvalues ---    0.16006   0.16009   0.16011   0.16013   0.16016
     Eigenvalues ---    0.16032   0.16040   0.16055   0.16081   0.16128
     Eigenvalues ---    0.16147   0.16232   0.16295   0.16793   0.18267
     Eigenvalues ---    0.20344   0.21354   0.21711   0.21868   0.21990
     Eigenvalues ---    0.22158   0.22185   0.22501   0.22810   0.22883
     Eigenvalues ---    0.23105   0.23208   0.23582   0.23955   0.24112
     Eigenvalues ---    0.24694   0.24866   0.24967   0.25119   0.25507
     Eigenvalues ---    0.25677   0.26707   0.27821   0.28124   0.28167
     Eigenvalues ---    0.28241   0.28264   0.28320   0.28616   0.29762
     Eigenvalues ---    0.29958   0.30764   0.31022   0.31733   0.31951
     Eigenvalues ---    0.33533   0.33601   0.33615   0.33626   0.33634
     Eigenvalues ---    0.33638   0.33644   0.33719   0.33755   0.33859
     Eigenvalues ---    0.33903   0.33934   0.33953   0.33957   0.33970
     Eigenvalues ---    0.33995   0.34013   0.34024   0.34045   0.34051
     Eigenvalues ---    0.34067   0.34111   0.34119   0.34155   0.34177
     Eigenvalues ---    0.34183   0.34199   0.34260   0.34276   0.34289
     Eigenvalues ---    0.34320   0.34424   0.35147   0.35520   0.36275
     Eigenvalues ---    0.36334   0.36386   0.36560   0.39529   0.39661
     Eigenvalues ---    0.42571   0.42658   0.43318   0.45298   0.45329
     Eigenvalues ---    0.45433   0.45608   0.45619   0.45819   0.45924
     Eigenvalues ---    0.49261   0.49417   0.49779   0.49867   0.52181
     Eigenvalues ---    0.53091   0.55187   0.55221   0.55528   0.57238
     Eigenvalues ---    0.72427   0.74530   0.75880   0.801731000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    46   45   44   43   42
 RFO step:  Lambda=-1.27021331D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.43089   -0.20829   -0.52328    0.36513   -0.06445
 Iteration  1 RMS(Cart)=  0.00216058 RMS(Int)=  0.00000116
 Iteration  2 RMS(Cart)=  0.00000307 RMS(Int)=  0.00000037
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000037
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383  -0.00001   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00000   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00001   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00000   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443  -0.00001   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00001   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00000   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00002   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00000   0.00000   0.00000   0.00000   4.71564
    R1        2.91594  -0.00001  -0.00001  -0.00002  -0.00003   2.91591
    R2        2.07327   0.00000  -0.00003   0.00000  -0.00002   2.07324
    R3        2.07893   0.00000   0.00001   0.00000   0.00001   2.07894
    R4        2.07372   0.00000   0.00000   0.00000   0.00000   2.07372
    R5        2.91208   0.00001  -0.00001   0.00002   0.00002   2.91209
    R6        2.07732   0.00000   0.00002   0.00000   0.00002   2.07734
    R7        2.07339   0.00000   0.00000   0.00000   0.00000   2.07340
    R8        2.88164   0.00001   0.00004   0.00001   0.00005   2.88169
    R9        2.07573   0.00000   0.00003   0.00000   0.00003   2.07577
   R10        2.08029   0.00000  -0.00002   0.00000  -0.00002   2.08027
   R11        2.37395   0.00003  -0.00004   0.00003   0.00000   2.37395
   R12        2.56443  -0.00001  -0.00002   0.00001  -0.00001   2.56442
   R13        5.87671   0.00001   0.00182  -0.00372  -0.00190   5.87481
   R14        2.05555   0.00001  -0.00016   0.00006  -0.00010   2.05545
   R15        2.91882  -0.00001   0.00005  -0.00004   0.00002   2.91884
   R16        2.07128   0.00000   0.00000   0.00000   0.00000   2.07128
   R17        2.07100   0.00000   0.00000   0.00000   0.00000   2.07101
   R18        2.07302   0.00000  -0.00001   0.00000  -0.00001   2.07301
   R19        2.84393   0.00000   0.00001  -0.00003  -0.00002   2.84391
   R20        2.08048   0.00000  -0.00001   0.00000   0.00000   2.08048
   R21        2.08032   0.00000  -0.00001   0.00001   0.00000   2.08031
   R22        2.61741   0.00002   0.00001   0.00002   0.00003   2.61743
   R23        2.66105  -0.00003   0.00002  -0.00006  -0.00003   2.66102
   R24        2.65263  -0.00002  -0.00007  -0.00004  -0.00011   2.65252
   R25        2.03714  -0.00001  -0.00001  -0.00003  -0.00003   2.03711
   R26        2.59723   0.00001   0.00000   0.00002   0.00002   2.59725
   R27        1.91266   0.00000   0.00000   0.00001   0.00001   1.91266
   R28        2.53023   0.00000   0.00000   0.00002   0.00001   2.53025
   R29        2.03651   0.00000   0.00000   0.00000   0.00000   2.03651
   R30        3.87097  -0.00003  -0.00057  -0.00031  -0.00087   3.87010
   R31        2.91566   0.00001   0.00000   0.00003   0.00003   2.91570
   R32        2.07282   0.00000  -0.00001   0.00000  -0.00001   2.07281
   R33        2.07267   0.00000   0.00000   0.00000   0.00000   2.07266
   R34        2.07008   0.00000   0.00001  -0.00001   0.00000   2.07008
   R35        2.84561   0.00000   0.00000   0.00000   0.00001   2.84562
   R36        2.07976   0.00000   0.00000   0.00000   0.00000   2.07976
   R37        2.07984   0.00000  -0.00001   0.00000  -0.00001   2.07983
   R38        2.61981   0.00001   0.00002   0.00001   0.00003   2.61984
   R39        2.65660  -0.00001   0.00002  -0.00003  -0.00002   2.65658
   R40        2.64433  -0.00001  -0.00004  -0.00001  -0.00005   2.64428
   R41        2.03337   0.00000   0.00001  -0.00001   0.00000   2.03337
   R42        2.59593   0.00000   0.00002   0.00001   0.00003   2.59596
   R43        1.91282   0.00000   0.00000   0.00000   0.00000   1.91282
   R44        2.52747   0.00000  -0.00001   0.00000  -0.00001   2.52746
   R45        2.03529   0.00000   0.00000  -0.00001  -0.00001   2.03528
   R46        3.78103  -0.00003   0.00020  -0.00014   0.00006   3.78109
   R47        1.84944  -0.00001  -0.00003   0.00001  -0.00002   1.84942
   R48        2.62764  -0.00001   0.00033  -0.00007   0.00025   2.62789
   R49        3.63049  -0.00002  -0.00011   0.00007  -0.00004   3.63045
   R50        2.38803   0.00001  -0.00001   0.00000  -0.00002   2.38801
   R51        2.59796   0.00003  -0.00001   0.00009   0.00008   2.59804
   R52        2.86931  -0.00001   0.00000  -0.00001  -0.00001   2.86930
   R53        4.80061  -0.00001   0.00057   0.00225   0.00283   4.80344
   R54        2.76226   0.00001   0.00005   0.00001   0.00006   2.76232
   R55        1.91390   0.00000   0.00000   0.00000   0.00000   1.91390
   R56        2.89804   0.00000  -0.00007  -0.00003  -0.00010   2.89794
   R57        2.07315   0.00000  -0.00002   0.00000  -0.00002   2.07313
   R58        2.07145   0.00000   0.00001   0.00000   0.00000   2.07145
   R59        2.42268  -0.00002  -0.00006   0.00003  -0.00003   2.42266
   R60        2.54936  -0.00001   0.00010  -0.00004   0.00006   2.54942
   R61        4.46763  -0.00002  -0.00059  -0.00168  -0.00227   4.46535
   R62        1.91635   0.00000  -0.00001   0.00000  -0.00001   1.91633
   R63        2.78970   0.00001  -0.00001   0.00002   0.00001   2.78971
   R64        2.06620   0.00000   0.00000  -0.00001  -0.00001   2.06619
   R65        2.06941   0.00000   0.00003   0.00001   0.00004   2.06945
   R66        2.07075   0.00000  -0.00001   0.00001   0.00000   2.07075
   R67        2.07143   0.00001   0.00002   0.00001   0.00002   2.07145
   R68        2.06941   0.00000  -0.00002   0.00000  -0.00003   2.06939
   R69        2.06934   0.00000   0.00001   0.00000   0.00001   2.06935
   R70        2.08152   0.00000  -0.00001  -0.00001  -0.00002   2.08150
   R71        2.07512   0.00000   0.00000   0.00000   0.00000   2.07511
   R72        2.92557   0.00003   0.00005   0.00009   0.00014   2.92571
   R73        2.91671  -0.00001  -0.00002  -0.00001  -0.00002   2.91669
   R74        2.07943  -0.00001   0.00001  -0.00003  -0.00002   2.07942
   R75        2.06897   0.00000  -0.00002  -0.00001  -0.00003   2.06894
   R76        2.88167   0.00000   0.00000   0.00000   0.00000   2.88167
   R77        2.39912   0.00001  -0.00001   0.00001  -0.00001   2.39911
   R78        4.20519   0.00000  -0.00012   0.00037   0.00025   4.20545
   R79        2.57542   0.00000  -0.00001   0.00002   0.00001   2.57543
   R80        1.90934   0.00000   0.00000   0.00000   0.00000   1.90934
   R81        1.93274   0.00002   0.00000   0.00000   0.00000   1.93274
   R82        2.07458  -0.00001   0.00001  -0.00001   0.00000   2.07457
   R83        2.07295   0.00000   0.00000   0.00001   0.00001   2.07296
   R84        2.07560   0.00000   0.00001   0.00000   0.00001   2.07561
    A1        1.93126   0.00000   0.00002   0.00001   0.00003   1.93129
    A2        1.93852   0.00000  -0.00001   0.00002   0.00001   1.93854
    A3        1.93609   0.00000  -0.00006   0.00000  -0.00006   1.93603
    A4        1.89586   0.00000   0.00001  -0.00004  -0.00003   1.89583
    A5        1.88196   0.00000   0.00005   0.00001   0.00005   1.88202
    A6        1.87819   0.00000  -0.00001   0.00000  -0.00001   1.87818
    A7        1.97826   0.00001   0.00010   0.00001   0.00011   1.97837
    A8        1.91039   0.00000  -0.00002  -0.00001  -0.00003   1.91036
    A9        1.90722   0.00000  -0.00002   0.00002  -0.00001   1.90721
   A10        1.89394   0.00000  -0.00005   0.00000  -0.00005   1.89389
   A11        1.90053   0.00000  -0.00001  -0.00001  -0.00002   1.90050
   A12        1.87043   0.00000   0.00000  -0.00001  -0.00001   1.87042
   A13        1.99440   0.00001   0.00004   0.00000   0.00004   1.99444
   A14        1.94362   0.00000  -0.00005   0.00000  -0.00005   1.94357
   A15        1.92403   0.00000   0.00003  -0.00001   0.00002   1.92405
   A16        1.88804   0.00000  -0.00002   0.00002   0.00000   1.88804
   A17        1.85733  -0.00001   0.00006  -0.00002   0.00003   1.85736
   A18        1.84881   0.00000  -0.00005   0.00001  -0.00004   1.84877
   A19        2.16648   0.00000  -0.00001  -0.00001  -0.00003   2.16645
   A20        1.97455   0.00000  -0.00006   0.00002  -0.00004   1.97451
   A21        2.14181   0.00001   0.00007   0.00000   0.00007   2.14188
   A22        1.60477  -0.00002  -0.00028   0.00041   0.00013   1.60490
   A23        1.99045   0.00001   0.00010  -0.00006   0.00003   1.99048
   A24        1.94416   0.00001  -0.00005   0.00003  -0.00002   1.94413
   A25        1.92191  -0.00001   0.00001  -0.00003  -0.00003   1.92188
   A26        1.93722   0.00000   0.00000   0.00001   0.00000   1.93722
   A27        1.89107   0.00000  -0.00005   0.00003  -0.00002   1.89105
   A28        1.88266   0.00000   0.00008  -0.00002   0.00007   1.88272
   A29        1.88500   0.00000   0.00001  -0.00001  -0.00001   1.88500
   A30        1.95916   0.00000  -0.00003  -0.00002  -0.00004   1.95912
   A31        1.90500   0.00000  -0.00006   0.00002  -0.00004   1.90496
   A32        1.91151   0.00000   0.00002  -0.00001   0.00001   1.91152
   A33        1.90843   0.00000   0.00004  -0.00003   0.00001   1.90844
   A34        1.91870   0.00000   0.00002   0.00005   0.00007   1.91877
   A35        1.85824   0.00000   0.00001  -0.00001   0.00000   1.85823
   A36        2.29586  -0.00003  -0.00005  -0.00011  -0.00016   2.29569
   A37        2.15342   0.00003   0.00007   0.00009   0.00016   2.15359
   A38        1.83335   0.00000  -0.00002   0.00001  -0.00001   1.83334
   A39        1.90591   0.00000   0.00001   0.00000   0.00000   1.90591
   A40        2.25579   0.00000   0.00005   0.00001   0.00006   2.25585
   A41        2.11973   0.00000  -0.00005   0.00001  -0.00004   2.11968
   A42        1.90087   0.00000   0.00001   0.00000   0.00001   1.90088
   A43        2.18932   0.00001  -0.00004   0.00005   0.00001   2.18933
   A44        2.19280  -0.00001   0.00003  -0.00005  -0.00002   2.19278
   A45        1.90674   0.00000  -0.00003  -0.00001  -0.00004   1.90670
   A46        2.18828   0.00000   0.00008   0.00003   0.00011   2.18839
   A47        2.18758   0.00000  -0.00005  -0.00002  -0.00007   2.18752
   A48        1.87786   0.00000   0.00003   0.00000   0.00003   1.87790
   A49        2.12132   0.00000   0.00009   0.00001   0.00011   2.12143
   A50        2.27157   0.00000  -0.00013  -0.00014  -0.00027   2.27130
   A51        1.94088   0.00000   0.00000  -0.00002  -0.00002   1.94086
   A52        1.94135   0.00000  -0.00002   0.00000  -0.00002   1.94132
   A53        1.92312   0.00000   0.00001  -0.00001   0.00000   1.92312
   A54        1.89058   0.00000   0.00000   0.00002   0.00002   1.89061
   A55        1.88404   0.00000   0.00002   0.00001   0.00003   1.88408
   A56        1.88183   0.00000  -0.00002   0.00001  -0.00001   1.88182
   A57        1.97275   0.00001  -0.00002   0.00001  -0.00002   1.97274
   A58        1.90431   0.00000  -0.00003   0.00000  -0.00003   1.90429
   A59        1.90505   0.00000   0.00001  -0.00001   0.00000   1.90506
   A60        1.91094   0.00000   0.00004   0.00000   0.00004   1.91098
   A61        1.91033   0.00000   0.00001   0.00000   0.00000   1.91034
   A62        1.85685   0.00000   0.00000   0.00000  -0.00001   1.85684
   A63        2.31521  -0.00001  -0.00004  -0.00004  -0.00008   2.31514
   A64        2.13949   0.00001   0.00005   0.00003   0.00008   2.13957
   A65        1.82848   0.00000  -0.00001   0.00000   0.00000   1.82847
   A66        1.91222  -0.00001   0.00001  -0.00001   0.00000   1.91222
   A67        2.25377   0.00000   0.00000   0.00000   0.00000   2.25377
   A68        2.11709   0.00001  -0.00001   0.00001   0.00000   2.11710
   A69        1.90085   0.00001  -0.00001   0.00001   0.00000   1.90085
   A70        2.18933   0.00000  -0.00003   0.00002  -0.00001   2.18932
   A71        2.19293  -0.00001   0.00003  -0.00002   0.00001   2.19294
   A72        1.91030  -0.00001   0.00000  -0.00001  -0.00001   1.91029
   A73        2.18858   0.00000  -0.00003  -0.00002  -0.00004   2.18853
   A74        2.18422   0.00001   0.00004   0.00003   0.00006   2.18428
   A75        1.87292   0.00001   0.00001   0.00001   0.00002   1.87294
   A76        2.20131   0.00000   0.00019   0.00000   0.00019   2.20150
   A77        2.20814  -0.00001  -0.00021  -0.00001  -0.00022   2.20792
   A78        1.87392  -0.00001   0.00015  -0.00054  -0.00039   1.87353
   A79        1.93760   0.00002   0.00063   0.00018   0.00081   1.93841
   A80        2.02612  -0.00002  -0.00052  -0.00035  -0.00087   2.02525
   A81        1.61890   0.00002  -0.00067   0.00134   0.00067   1.61957
   A82        2.12155   0.00000  -0.00006   0.00004  -0.00002   2.12153
   A83        2.12662   0.00000   0.00004   0.00001   0.00006   2.12668
   A84        2.03498   0.00000   0.00001  -0.00005  -0.00004   2.03494
   A85        2.19078   0.00000   0.00026  -0.00046  -0.00019   2.19059
   A86        2.13293   0.00000   0.00004  -0.00003   0.00001   2.13294
   A87        2.07572   0.00000   0.00003  -0.00001   0.00002   2.07574
   A88        2.07223   0.00000  -0.00007   0.00002  -0.00004   2.07219
   A89        1.99891   0.00002   0.00000   0.00005   0.00004   1.99895
   A90        1.89944  -0.00001   0.00005  -0.00006  -0.00002   1.89942
   A91        1.90548   0.00000  -0.00006   0.00006   0.00000   1.90549
   A92        1.81766  -0.00001   0.00013  -0.00010   0.00003   1.81770
   A93        1.93628  -0.00001  -0.00003   0.00000  -0.00004   1.93624
   A94        1.90230   0.00001  -0.00008   0.00005  -0.00003   1.90227
   A95        2.11471  -0.00001   0.00011  -0.00007   0.00004   2.11476
   A96        2.02305   0.00002   0.00003   0.00013   0.00016   2.02321
   A97        2.14425  -0.00001  -0.00014  -0.00006  -0.00020   2.14405
   A98        1.98401   0.00002   0.00052   0.00042   0.00095   1.98496
   A99        2.05965   0.00000   0.00012  -0.00003   0.00008   2.05973
   A100       2.16443  -0.00001  -0.00016  -0.00001  -0.00017   2.16426
   A101       2.04795   0.00001   0.00009   0.00004   0.00013   2.04808
   A102       1.89431   0.00000   0.00001   0.00000   0.00000   1.89432
   A103       1.92201   0.00000   0.00011   0.00000   0.00011   1.92212
   A104       1.92206   0.00000   0.00000  -0.00002  -0.00003   1.92204
   A105       1.89503   0.00000  -0.00001  -0.00001  -0.00002   1.89501
   A106       1.90758   0.00000  -0.00013   0.00005  -0.00008   1.90750
   A107       1.92235   0.00000   0.00003  -0.00002   0.00001   1.92236
   A108       1.90261   0.00000   0.00006  -0.00008  -0.00001   1.90259
   A109       1.90557   0.00001  -0.00003   0.00010   0.00007   1.90564
   A110       1.97846   0.00000  -0.00001  -0.00001  -0.00002   1.97843
   A111       1.87320   0.00000   0.00002   0.00000   0.00001   1.87322
   A112       1.89551   0.00000  -0.00004  -0.00002  -0.00006   1.89544
   A113       1.90562   0.00000   0.00002   0.00001   0.00002   1.90564
   A114       1.84220   0.00000   0.00005   0.00005   0.00010   1.84230
   A115       1.93312   0.00000  -0.00004  -0.00007  -0.00011   1.93301
   A116       1.91822   0.00000  -0.00005   0.00006   0.00000   1.91822
   A117       1.88016   0.00000   0.00006  -0.00005   0.00001   1.88017
   A118       1.90685   0.00000   0.00002   0.00001   0.00003   1.90688
   A119       1.97778  -0.00001  -0.00003   0.00001  -0.00002   1.97776
   A120       1.91889   0.00001  -0.00002  -0.00006  -0.00007   1.91882
   A121       1.92290   0.00001   0.00000  -0.00002  -0.00003   1.92287
   A122       2.02320  -0.00006  -0.00016  -0.00024  -0.00040   2.02280
   A123       1.86283   0.00000   0.00001   0.00017   0.00019   1.86301
   A124       1.87068   0.00003   0.00014   0.00007   0.00021   1.87089
   A125       1.85773   0.00003   0.00004   0.00012   0.00016   1.85789
   A126       2.35534  -0.00007   0.00000  -0.00029  -0.00029   2.35505
   A127       2.10605   0.00002   0.00015   0.00005   0.00020   2.10625
   A128       2.06866  -0.00004  -0.00010  -0.00015  -0.00024   2.06841
   A129       2.10822   0.00002  -0.00006   0.00011   0.00005   2.10827
   A130       2.11364  -0.00002   0.00005  -0.00009  -0.00004   2.11360
   A131       2.06626   0.00001  -0.00004   0.00008   0.00004   2.06629
   A132       2.09882   0.00001  -0.00004   0.00004  -0.00001   2.09881
   A133       1.93117   0.00000  -0.00001   0.00004   0.00003   1.93119
   A134       1.93578   0.00000  -0.00002  -0.00003  -0.00005   1.93574
   A135       1.94569   0.00000  -0.00001   0.00003   0.00002   1.94570
   A136       1.88250   0.00000   0.00003  -0.00003   0.00000   1.88250
   A137       1.88221   0.00000   0.00000   0.00000   0.00000   1.88221
   A138       1.88416   0.00000   0.00001  -0.00001   0.00000   1.88416
   A139       1.72272   0.00000   0.00022  -0.00012   0.00010   1.72282
   A140       1.57980   0.00000  -0.00001  -0.00012  -0.00013   1.57967
   A141       1.51153  -0.00002   0.00006  -0.00051  -0.00045   1.51108
   A142       1.66802   0.00003   0.00049   0.00005   0.00054   1.66856
   A143       2.97084   0.00000  -0.00016   0.00017   0.00001   2.97084
   A144       1.45114   0.00001  -0.00016  -0.00015  -0.00031   1.45083
   A145       1.55309   0.00001   0.00005   0.00030   0.00035   1.55344
   A146       1.53373   0.00000  -0.00038   0.00005  -0.00033   1.53340
   A147       1.64432  -0.00001   0.00028   0.00005   0.00033   1.64465
   A148       1.42091  -0.00001  -0.00025  -0.00009  -0.00035   1.42057
   A149       1.64958   0.00000   0.00018   0.00013   0.00031   1.64989
   A150       1.49632   0.00001  -0.00016   0.00032   0.00016   1.49647
   A151       1.62910  -0.00002  -0.00028   0.00019  -0.00009   1.62902
   A152       3.16825  -0.00001   0.00001  -0.00055  -0.00053   3.16772
   A153       3.27581   0.00002   0.00027   0.00018   0.00045   3.27626
   A154       3.17955   0.00001   0.00055  -0.00046   0.00009   3.17964
   A155       3.20828   0.00001   0.00001   0.00018   0.00019   3.20847
   A156       3.29333   0.00000   0.00016   0.00024   0.00040   3.29373
   A157       3.29476  -0.00001   0.00047   0.00017   0.00064   3.29540
    D1        1.07200   0.00000   0.00009  -0.00009  -0.00001   1.07199
    D2       -3.09436   0.00000   0.00007  -0.00009  -0.00002  -3.09438
    D3       -1.05098   0.00000   0.00004  -0.00009  -0.00005  -1.05103
    D4       -1.03511   0.00000   0.00007  -0.00006   0.00000  -1.03510
    D5        1.08172   0.00000   0.00005  -0.00006  -0.00001   1.08171
    D6        3.12510   0.00000   0.00002  -0.00006  -0.00004   3.12506
    D7       -3.12316   0.00000   0.00012  -0.00008   0.00004  -3.12312
    D8       -1.00633   0.00000   0.00011  -0.00008   0.00003  -1.00630
    D9        1.03705   0.00000   0.00008  -0.00008   0.00000   1.03704
   D10       -1.23370   0.00000  -0.00022  -0.00022  -0.00044  -1.23413
   D11        0.91205   0.00000  -0.00026  -0.00019  -0.00045   0.91160
   D12        2.95892   0.00000  -0.00034  -0.00018  -0.00052   2.95840
   D13        2.92345   0.00000  -0.00022  -0.00021  -0.00044   2.92301
   D14       -1.21399   0.00000  -0.00026  -0.00019  -0.00045  -1.21444
   D15        0.83287   0.00000  -0.00034  -0.00018  -0.00052   0.83236
   D16        0.89303   0.00000  -0.00019  -0.00020  -0.00039   0.89264
   D17        3.03877   0.00000  -0.00023  -0.00017  -0.00040   3.03837
   D18       -1.19755   0.00000  -0.00030  -0.00016  -0.00047  -1.19801
   D19       -0.27454   0.00000   0.00171  -0.00035   0.00136  -0.27319
   D20        2.89469   0.00000   0.00168  -0.00055   0.00114   2.89583
   D21       -2.45014   0.00000   0.00177  -0.00037   0.00140  -2.44874
   D22        0.71909   0.00000   0.00174  -0.00056   0.00118   0.72027
   D23        1.85304   0.00000   0.00181  -0.00038   0.00143   1.85447
   D24       -1.26091   0.00000   0.00178  -0.00057   0.00121  -1.25970
   D25       -2.83849   0.00000  -0.00005  -0.00044  -0.00049  -2.83898
   D26        0.27289   0.00000  -0.00002  -0.00023  -0.00026   0.27264
   D27        3.02067   0.00001   0.00039   0.00035   0.00074   3.02140
   D28       -0.09374   0.00000   0.00036   0.00016   0.00052  -0.09321
   D29       -0.63918   0.00000  -0.00097   0.00093  -0.00004  -0.63922
   D30       -0.52220   0.00000  -0.00152   0.00141  -0.00011  -0.52231
   D31        1.67257   0.00001  -0.00095   0.00080  -0.00015   1.67243
   D32       -0.98910   0.00000  -0.00030   0.00008  -0.00022  -0.98932
   D33        1.12965   0.00000  -0.00031   0.00005  -0.00026   1.12939
   D34       -3.12545   0.00000  -0.00032   0.00004  -0.00028  -3.12574
   D35       -3.08763   0.00000  -0.00021   0.00005  -0.00016  -3.08780
   D36       -0.96888   0.00000  -0.00022   0.00001  -0.00021  -0.96909
   D37        1.05920   0.00000  -0.00023   0.00000  -0.00023   1.05897
   D38        1.10910   0.00000  -0.00022   0.00008  -0.00014   1.10895
   D39       -3.05534   0.00000  -0.00023   0.00005  -0.00019  -3.05552
   D40       -1.02726   0.00000  -0.00025   0.00004  -0.00021  -1.02746
   D41        0.07930   0.00000   0.00037  -0.00094  -0.00057   0.07873
   D42       -3.10380  -0.00001   0.00031  -0.00118  -0.00087  -3.10467
   D43       -2.03749   0.00000   0.00043  -0.00093  -0.00050  -2.03799
   D44        1.06260  -0.00001   0.00037  -0.00117  -0.00080   1.06180
   D45        2.21157   0.00000   0.00039  -0.00093  -0.00054   2.21103
   D46       -0.97153  -0.00001   0.00033  -0.00118  -0.00084  -0.97237
   D47        3.10359   0.00000   0.00009   0.00001   0.00010   3.10369
   D48        0.02612  -0.00001   0.00002  -0.00034  -0.00032   0.02580
   D49       -0.00212   0.00000   0.00013   0.00022   0.00035  -0.00177
   D50       -3.07959   0.00000   0.00007  -0.00013  -0.00007  -3.07966
   D51       -3.10203   0.00001  -0.00003   0.00021   0.00017  -3.10185
   D52        0.01916   0.00000  -0.00003   0.00010   0.00006   0.01922
   D53        0.00741   0.00000  -0.00008   0.00002  -0.00006   0.00734
   D54        3.12859   0.00000  -0.00008  -0.00010  -0.00018   3.12842
   D55       -0.00400  -0.00001  -0.00015  -0.00038  -0.00052  -0.00453
   D56       -2.99292   0.00000  -0.00009   0.00039   0.00030  -2.99262
   D57        3.07938   0.00000  -0.00008  -0.00006  -0.00014   3.07924
   D58        0.09047   0.00001  -0.00002   0.00071   0.00069   0.09116
   D59       -0.01024  -0.00001  -0.00001  -0.00025  -0.00027  -0.01050
   D60        3.09614  -0.00001   0.00011  -0.00021  -0.00010   3.09604
   D61       -3.13137   0.00000  -0.00001  -0.00014  -0.00015  -3.13153
   D62       -0.02499   0.00000   0.00012  -0.00010   0.00001  -0.02498
   D63        0.00871   0.00001   0.00010   0.00038   0.00048   0.00919
   D64        2.97990   0.00000   0.00006  -0.00045  -0.00039   2.97950
   D65       -3.09769   0.00001  -0.00003   0.00034   0.00031  -3.09738
   D66       -0.12650  -0.00001  -0.00007  -0.00049  -0.00056  -0.12706
   D67       -2.16363  -0.00001   0.00060   0.00020   0.00081  -2.16282
   D68        1.03527  -0.00001   0.00050   0.00037   0.00087   1.03614
   D69        2.67919  -0.00002   0.00078   0.00042   0.00120   2.68039
   D70       -0.61557  -0.00001   0.00031   0.00025   0.00056  -0.61500
   D71        1.16880   0.00001   0.00065   0.00114   0.00180   1.17059
   D72       -1.91549   0.00001   0.00055   0.00131   0.00186  -1.91363
   D73       -0.27157   0.00000   0.00083   0.00136   0.00219  -0.26938
   D74        2.71685   0.00001   0.00036   0.00119   0.00155   2.71841
   D75       -1.05340   0.00000   0.00009   0.00010   0.00019  -1.05321
   D76        3.09928   0.00000   0.00008   0.00009   0.00017   3.09945
   D77        1.07686   0.00000   0.00009   0.00010   0.00019   1.07705
   D78        1.05545   0.00000   0.00008   0.00011   0.00019   1.05564
   D79       -1.07505   0.00000   0.00007   0.00010   0.00017  -1.07488
   D80       -3.09748   0.00000   0.00008   0.00011   0.00019  -3.09729
   D81        3.14139   0.00000   0.00006   0.00011   0.00016   3.14155
   D82        1.01089   0.00000   0.00004   0.00010   0.00014   1.01103
   D83       -1.01154   0.00000   0.00006   0.00011   0.00016  -1.01138
   D84       -0.07807   0.00000  -0.00097  -0.00040  -0.00137  -0.07944
   D85        3.06921   0.00000  -0.00094  -0.00035  -0.00129   3.06792
   D86        2.04872   0.00000  -0.00100  -0.00039  -0.00138   2.04733
   D87       -1.08719   0.00000  -0.00096  -0.00034  -0.00130  -1.08850
   D88       -2.20536   0.00000  -0.00097  -0.00039  -0.00137  -2.20673
   D89        0.94192   0.00000  -0.00094  -0.00034  -0.00129   0.94063
   D90       -3.13792   0.00000  -0.00002   0.00003   0.00001  -3.13791
   D91       -0.01140   0.00000   0.00016   0.00012   0.00028  -0.01113
   D92       -0.00128   0.00000  -0.00004  -0.00001  -0.00006  -0.00134
   D93        3.12524   0.00000   0.00013   0.00008   0.00021   3.12544
   D94        3.13642   0.00000   0.00000  -0.00001  -0.00002   3.13640
   D95        0.00789   0.00000   0.00018  -0.00021  -0.00003   0.00786
   D96       -0.00085   0.00000   0.00002   0.00002   0.00004  -0.00081
   D97       -3.12938   0.00000   0.00021  -0.00017   0.00003  -3.12935
   D98        0.00299   0.00000   0.00005   0.00000   0.00005   0.00304
   D99        3.10337   0.00000  -0.00015  -0.00013  -0.00028   3.10309
   D100      -3.12491   0.00000  -0.00011  -0.00008  -0.00019  -3.12510
   D101      -0.02453  -0.00001  -0.00031  -0.00021  -0.00052  -0.02505
   D102       0.00278   0.00000   0.00001  -0.00003  -0.00002   0.00277
   D103      -3.12536   0.00000  -0.00023  -0.00005  -0.00028  -3.12564
   D104       3.13127   0.00000  -0.00018   0.00017   0.00000   3.13127
   D105       0.00313   0.00000  -0.00041   0.00015  -0.00027   0.00287
   D106      -0.00351   0.00000  -0.00004   0.00002  -0.00002  -0.00353
   D107      -3.10368   0.00000   0.00015   0.00015   0.00030  -3.10338
   D108       3.12467   0.00000   0.00020   0.00004   0.00024   3.12491
   D109       0.02450   0.00000   0.00039   0.00017   0.00056   0.02506
   D110       0.34073   0.00001  -0.00045  -0.00015  -0.00060   0.34013
   D111       3.13855   0.00001   0.00056  -0.00156  -0.00101   3.13754
   D112       1.83268  -0.00001  -0.00045  -0.00067  -0.00112   1.83156
   D113      -2.95260   0.00001  -0.00061  -0.00039  -0.00100  -2.95360
   D114      -1.32279  -0.00002  -0.00089  -0.00021  -0.00109  -1.32388
   D115      -2.84983   0.00001  -0.00068  -0.00030  -0.00098  -2.85081
   D116      -0.05201   0.00000   0.00033  -0.00171  -0.00139  -0.05340
   D117      -1.35788  -0.00001  -0.00068  -0.00082  -0.00150  -1.35938
   D118       0.14003   0.00000  -0.00084  -0.00054  -0.00138   0.13864
   D119       1.76984  -0.00002  -0.00112  -0.00036  -0.00148   1.76836
   D120       0.38797   0.00000   0.00077  -0.00060   0.00017   0.38814
   D121      -1.84363   0.00002   0.00089   0.00012   0.00101  -1.84263
   D122       0.22908  -0.00002   0.00011  -0.00163  -0.00152   0.22756
   D123      -2.57284  -0.00001  -0.00089  -0.00023  -0.00112  -2.57396
   D124      -1.28295   0.00000   0.00005  -0.00112  -0.00107  -1.28401
   D125      -2.76705  -0.00001   0.00028  -0.00142  -0.00114  -2.76819
   D126       1.89813   0.00001   0.00061  -0.00159  -0.00098   1.89714
   D127      -1.91710  -0.00001  -0.00021  -0.00078  -0.00099  -1.91809
   D128       1.56416  -0.00001  -0.00122   0.00063  -0.00059   1.56357
   D129       2.85405   0.00001  -0.00027  -0.00026  -0.00053   2.85352
   D130       1.36995  -0.00001  -0.00004  -0.00057  -0.00061   1.36934
   D131      -0.24806   0.00002   0.00028  -0.00074  -0.00045  -0.24851
   D132       0.88404  -0.00002  -0.00011  -0.00094  -0.00105   0.88299
   D133      -2.26747  -0.00002  -0.00045  -0.00041  -0.00086  -2.26833
   D134       0.10240   0.00001  -0.00025   0.00064   0.00040   0.10280
   D135      -3.11299   0.00001  -0.00023   0.00041   0.00018  -3.11281
   D136      -3.02977   0.00001   0.00007   0.00014   0.00021  -3.02956
   D137       0.03802   0.00001   0.00009  -0.00009  -0.00001   0.03802
   D138      -1.11264  -0.00001  -0.00148  -0.00101  -0.00248  -1.11513
   D139       0.92870  -0.00001  -0.00144  -0.00100  -0.00244   0.92626
   D140       3.05716   0.00000  -0.00145  -0.00092  -0.00238   3.05478
   D141       2.01950  -0.00001  -0.00180  -0.00050  -0.00230   2.01720
   D142      -2.22234  -0.00001  -0.00176  -0.00049  -0.00225  -2.22460
   D143      -0.09389   0.00000  -0.00177  -0.00042  -0.00219  -0.09608
   D144       3.06281   0.00001   0.00050   0.00053   0.00103   3.06384
   D145       1.33149   0.00000   0.00027   0.00057   0.00084   1.33234
   D146      -1.64491   0.00000   0.00048   0.00037   0.00085  -1.64406
   D147      -0.23039  -0.00001   0.00019   0.00030   0.00048  -0.22991
   D148      -1.61652   0.00000   0.00021  -0.00094  -0.00073  -1.61725
   D149       0.40922  -0.00001   0.00041  -0.00108  -0.00067   0.40855
   D150       2.48371   0.00000   0.00031  -0.00102  -0.00071   2.48300
   D151       1.59873   0.00000   0.00020  -0.00071  -0.00051   1.59822
   D152      -2.65871   0.00000   0.00039  -0.00085  -0.00046  -2.65917
   D153      -0.58422   0.00000   0.00029  -0.00079  -0.00050  -0.58472
   D154       0.73972   0.00000   0.00091   0.00100   0.00191   0.74163
   D155      -2.45232   0.00000   0.00094   0.00097   0.00191  -2.45041
   D156      -1.33272   0.00001   0.00077   0.00112   0.00188  -1.33084
   D157       1.75842   0.00000   0.00080   0.00109   0.00188   1.76030
   D158       2.90638   0.00001   0.00080   0.00112   0.00192   2.90830
   D159      -0.28566   0.00000   0.00083   0.00109   0.00192  -0.28374
   D160       0.95658  -0.00001  -0.00070  -0.00066  -0.00136   0.95522
   D161      -2.13099   0.00000  -0.00074  -0.00063  -0.00137  -2.13236
   D162       0.02622   0.00001   0.00037   0.00019   0.00056   0.02677
   D163      -2.95084   0.00001   0.00001   0.00016   0.00018  -2.95067
   D164       3.11642   0.00000   0.00041   0.00016   0.00057   3.11698
   D165       0.13936   0.00000   0.00005   0.00013   0.00018   0.13954
   D166      -2.56298   0.00000   0.00041   0.00052   0.00093  -2.56205
   D167       0.54581   0.00000   0.00057   0.00035   0.00092   0.54673
   D168      -1.11086   0.00001   0.00024   0.00035   0.00059  -1.11027
   D169       2.18758   0.00000   0.00078   0.00046   0.00123   2.18881
   D170      -3.06286   0.00000  -0.00230  -0.00017  -0.00247  -3.06533
   D171      -0.99060   0.00000  -0.00225  -0.00017  -0.00242  -0.99303
   D172       1.13276   0.00000  -0.00214  -0.00022  -0.00236   1.13040
   D173       0.24225   0.00000  -0.00266  -0.00019  -0.00285   0.23940
   D174       2.31451   0.00000  -0.00260  -0.00019  -0.00280   2.31171
   D175      -1.84532   0.00000  -0.00250  -0.00024  -0.00274  -1.84805
   D176       1.06979   0.00000  -0.00033  -0.00012  -0.00046   1.06933
   D177       3.11814   0.00001  -0.00033   0.00004  -0.00029   3.11785
   D178      -1.05464   0.00000  -0.00039   0.00001  -0.00038  -1.05502
   D179      -0.93682  -0.00001  -0.00041  -0.00011  -0.00052  -0.93734
   D180       1.11153   0.00000  -0.00041   0.00006  -0.00035   1.11118
   D181      -3.06125   0.00000  -0.00047   0.00002  -0.00045  -3.06169
   D182      -3.04835  -0.00001  -0.00046  -0.00009  -0.00055  -3.04890
   D183      -1.00000   0.00000  -0.00045   0.00007  -0.00038  -1.00038
   D184       1.11041   0.00000  -0.00051   0.00004  -0.00047   1.10993
   D185      -3.07503   0.00000  -0.00039   0.00017  -0.00022  -3.07525
   D186      -0.98659   0.00000  -0.00037   0.00014  -0.00023  -0.98682
   D187       1.11358   0.00000  -0.00038   0.00013  -0.00025   1.11333
   D188      -1.06141   0.00000  -0.00034   0.00026  -0.00008  -1.06149
   D189       1.02704   0.00000  -0.00032   0.00023  -0.00009   1.02694
   D190       3.12720   0.00000  -0.00033   0.00022  -0.00011   3.12709
   D191       1.03501   0.00000  -0.00027   0.00021  -0.00007   1.03494
   D192       3.12345   0.00000  -0.00025   0.00017  -0.00008   3.12337
   D193      -1.05957   0.00000  -0.00026   0.00016  -0.00010  -1.05967
   D194      -2.42283   0.00001   0.00112   0.00135   0.00247  -2.42036
   D195       0.74301   0.00000   0.00121   0.00075   0.00196   0.74497
   D196       1.71046   0.00002   0.00114   0.00154   0.00268   1.71314
   D197      -1.40688   0.00002   0.00123   0.00093   0.00217  -1.40472
   D198      -0.27778   0.00000   0.00104   0.00126   0.00229  -0.27549
   D199       2.88806  -0.00001   0.00113   0.00065   0.00178   2.88984
   D200       3.11069  -0.00002  -0.00088  -0.00022  -0.00110   3.10959
   D201      -0.05571  -0.00001  -0.00098   0.00040  -0.00058  -0.05628
   D202      -3.05229  -0.00001   0.00049  -0.00053  -0.00005  -3.05234
   D203      -1.33240  -0.00001   0.00066  -0.00065   0.00001  -1.33239
   D204       1.64332  -0.00001   0.00044  -0.00043   0.00001   1.64333
   D205       0.21848   0.00001   0.00070  -0.00036   0.00035   0.21883
   D206      -0.01508   0.00000   0.00032   0.00022   0.00055  -0.01453
   D207       3.02529   0.00001  -0.00006   0.00047   0.00041   3.02570
   D208      -3.13239  -0.00001   0.00041  -0.00038   0.00003  -3.13236
   D209      -0.09202   0.00000   0.00003  -0.00014  -0.00011  -0.09213
         Item               Value     Threshold  Converged?
 Maximum Force            0.000067     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.010534     0.001800     NO 
 RMS     Displacement     0.002160     0.001200     NO 
 Predicted change in Energy=-4.185818D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.940562    0.882223    1.050950
      2          6           0       -6.212562   -0.177295   -0.037346
      3          6           0       -5.152066   -1.294516   -0.080788
      4          6           0       -3.792940   -0.848517   -0.609243
      5          8           0       -3.598084    0.220376   -1.239826
      6          8           0       -2.804098   -1.743845   -0.360001
      7          6           0       -3.115485    3.782646   -2.600021
      8          6           0       -1.776840    3.863071   -3.366376
      9          6           0       -0.739882    2.930133   -2.801431
     10          6           0       -0.808958    1.981738   -1.794335
     11          7           0        0.576603    2.845052   -3.293890
     12          6           0        1.249799    1.868634   -2.599336
     13          7           0        0.432814    1.337183   -1.681251
     14          6           0        3.937845    4.315158    1.685166
     15          6           0        4.346236    2.963937    2.308078
     16          6           0        3.576761    1.798791    1.744268
     17          6           0        2.527361    1.714436    0.842249
     18          7           0        3.846844    0.467224    2.105185
     19          6           0        2.980197   -0.360576    1.433786
     20          7           0        2.172807    0.373126    0.660066
     21          1           0       -4.983756    1.387222    0.868864
     22          1           0       -5.911233    0.423870    2.050614
     23          1           0       -6.727794    1.646692    1.059171
     24          1           0       -7.196209   -0.636332    0.136264
     25          1           0       -6.252509    0.312909   -1.018132
     26          1           0       -5.003624   -1.743963    0.910448
     27          1           0       -5.487555   -2.112782   -0.736319
     28          1           0       -3.508785    2.759629   -2.588658
     29          1           0       -3.860036    4.433288   -3.072643
     30          1           0       -2.992837    4.107752   -1.559516
     31          1           0       -1.951422    3.616278   -4.425003
     32          1           0       -1.402239    4.898005   -3.344859
     33          1           0       -1.653551    1.684727   -1.193907
     34          1           0        0.957504    3.400146   -4.049672
     35          1           0        2.263756    1.555640   -2.787228
     36          1           0        4.113243    4.322020    0.602418
     37          1           0        2.877397    4.530630    1.864068
     38          1           0        4.524316    5.127893    2.127322
     39          1           0        4.197203    3.009759    3.397538
     40          1           0        5.423329    2.803593    2.148458
     41          1           0        2.005196    2.504940    0.332094
     42          1           0        4.556766    0.169758    2.762540
     43          1           0        2.945521   -1.433198    1.524695
     44          8           0       -0.653615   -1.258509   -1.489249
     45          1           0       -0.865729   -0.792230   -2.323148
     46          1           0       -1.855006   -1.498595   -0.831343
     47          6           0        3.354562   -1.948916   -1.883643
     48          8           0        2.583406   -0.960392   -2.041850
     49          7           0        2.865945   -3.211604   -1.644872
     50          6           0        1.436366   -3.514108   -1.683981
     51          6           0        0.726703   -3.412333   -0.328358
     52          8           0        0.970828   -2.445531    0.477407
     53          7           0       -0.199766   -4.359738   -0.075101
     54          1           0        0.932803   -2.764714   -2.307163
     55          1           0        1.290052   -4.504989   -2.129322
     56          1           0        3.520338   -3.970710   -1.499006
     57          1           0       -0.348218   -5.079582   -0.773774
     58          6           0       -1.147422   -4.306381    1.055569
     59          1           0       -1.727308   -5.233246    1.067118
     60          1           0       -0.601465   -4.224634    2.001352
     61          1           0       -1.827506   -3.455298    0.937657
     62          6           0        4.864425   -1.807428   -1.959366
     63          1           0        5.143619   -1.497488   -2.973055
     64          1           0        5.186333   -1.014869   -1.275693
     65          1           0        5.399747   -2.731383   -1.716715
     66          6           0       -1.751110    0.747407    4.611252
     67          1           0       -1.708272   -0.262978    5.047771
     68          1           0       -2.590779    1.248662    5.110781
     69          6           0       -2.075541    0.678364    3.098980
     70          1           0       -3.059234    0.209154    2.947241
     71          1           0       -2.139646    1.687874    2.680115
     72          8           0       -0.730766    0.359299    1.098359
     73          6           0       -1.074745   -0.083945    2.237209
     74          7           0       -0.580159   -1.264643    2.704883
     75          1           0       -0.856863   -1.625598    3.607112
     76          1           0        0.009356   -1.824732    2.084547
     77          6           0       -0.445543    1.509816    4.921808
     78          1           0       -0.501982    2.541419    4.550578
     79          1           0       -0.263764    1.550761    6.002830
     80          1           0        0.422533    1.029540    4.450450
     81         29           0        0.681439   -0.307802   -0.486941
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0987833      0.0753044      0.0711244
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5105.6526857330 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33583 LenP2D=  121762.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000036   -0.000028   -0.000024 Ang=   0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48894011     A.U. after   12 cycles
            NFock= 12  Conv=0.26D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33583 LenP2D=  121762.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000005155    0.000001161    0.000001371
      3        6           0.000001696   -0.000003551    0.000000070
      4        6           0.000000317    0.000026605    0.000008296
      5        8           0.000004614   -0.000025088   -0.000004602
      6        8           0.000010993   -0.000001519    0.000006046
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000018718    0.000015803    0.000007384
      9        6          -0.000033553   -0.000009923   -0.000027962
     10        6           0.000012315    0.000007006    0.000021757
     11        7           0.000042640    0.000001304    0.000002836
     12        6          -0.000020711   -0.000003182    0.000012470
     13        7          -0.000028489   -0.000001326   -0.000008842
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000005845    0.000001285    0.000002002
     16        6          -0.000009155    0.000019811   -0.000007825
     17        6           0.000013176   -0.000015786   -0.000005812
     18        7           0.000014909   -0.000022814    0.000016056
     19        6          -0.000011358    0.000007610   -0.000003391
     20        7           0.000036872    0.000010539    0.000011841
     21        1          -0.000005236   -0.000000423    0.000001741
     22        1          -0.000003256   -0.000002921   -0.000000898
     23        1          -0.000002013   -0.000001545    0.000001256
     24        1          -0.000000811   -0.000001490   -0.000001530
     25        1           0.000000414   -0.000000377   -0.000000520
     26        1          -0.000003058    0.000000494   -0.000001450
     27        1          -0.000002637    0.000001492   -0.000002174
     28        1           0.000000409    0.000001313    0.000010179
     29        1          -0.000002238   -0.000002023    0.000001372
     30        1           0.000003319    0.000003269    0.000002789
     31        1          -0.000007009   -0.000004310   -0.000003285
     32        1           0.000001942   -0.000003187    0.000003651
     33        1           0.000001292   -0.000009170    0.000006624
     34        1          -0.000007320    0.000004152    0.000000752
     35        1          -0.000001368   -0.000003318   -0.000001678
     36        1          -0.000000340    0.000002459   -0.000000763
     37        1          -0.000000071    0.000000813    0.000000775
     38        1           0.000000557    0.000002281   -0.000000459
     39        1           0.000003035   -0.000001156   -0.000000359
     40        1          -0.000001100    0.000002150    0.000002440
     41        1          -0.000004095    0.000000048   -0.000000534
     42        1          -0.000005464    0.000004165   -0.000012240
     43        1          -0.000000328   -0.000001039    0.000001793
     44        8           0.000009108    0.000041483    0.000005567
     45        1           0.000015071   -0.000008631    0.000023670
     46        1          -0.000015541   -0.000016538   -0.000005153
     47        6          -0.000000374   -0.000014770    0.000033510
     48        8          -0.000001314   -0.000016237   -0.000001084
     49        7           0.000015362    0.000022129   -0.000010376
     50        6          -0.000016151   -0.000000059   -0.000018425
     51        6           0.000032481    0.000041671   -0.000009712
     52        8           0.000005978   -0.000013077    0.000003921
     53        7          -0.000019888   -0.000025835    0.000003986
     54        1           0.000001838   -0.000004492    0.000013105
     55        1           0.000001096   -0.000002531   -0.000003324
     56        1          -0.000004921   -0.000001668    0.000010362
     57        1          -0.000006236    0.000000602   -0.000001169
     58        6           0.000014062    0.000000760    0.000000324
     59        1          -0.000002933   -0.000001736   -0.000000606
     60        1           0.000000607   -0.000000529    0.000002458
     61        1          -0.000003595   -0.000000658    0.000003169
     62        6           0.000001893   -0.000002209   -0.000006609
     63        1          -0.000005132    0.000001299   -0.000009160
     64        1           0.000004555   -0.000001724   -0.000008037
     65        1           0.000000788    0.000000582   -0.000000223
     66        6          -0.000020070    0.000010514    0.000025174
     67        1          -0.000000194   -0.000002463   -0.000000778
     68        1           0.000001272   -0.000003942   -0.000001489
     69        6           0.000044331   -0.000018424   -0.000041768
     70        1          -0.000006066    0.000008386    0.000014569
     71        1          -0.000005426    0.000002925    0.000002957
     72        8           0.000024709   -0.000009036    0.000021654
     73        6          -0.000036691    0.000001059    0.000011684
     74        7           0.000017974    0.000021020   -0.000000036
     75        1           0.000005695   -0.000010701    0.000007105
     76        1          -0.000008487    0.000001273   -0.000010926
     77        6           0.000006372   -0.000004071   -0.000014744
     78        1           0.000000217    0.000005195    0.000003410
     79        1          -0.000000011    0.000001290    0.000004254
     80        1          -0.000001128   -0.000001406   -0.000001656
     81       29          -0.000077604    0.000006270   -0.000061389
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000077604 RMS     0.000013436

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000031936 RMS     0.000006424
 Search for a local minimum.
 Step number  47 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   30   31   32   33   34
                                                     35   36   37   38   39
                                                     40   41   42   43   44
                                                     45   46   47
 DE= -2.66D-07 DEPred=-4.19D-07 R= 6.35D-01
 Trust test= 6.35D-01 RLast= 1.55D-02 DXMaxT set to 1.63D-01
 ITU=  0  1  1  1  1  1 -1 -1 -1 -1  0  1  1  1  1  1  1  1  1 -1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1
 ITU=  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00053   0.00081   0.00135   0.00206   0.00224
     Eigenvalues ---    0.00231   0.00231   0.00234   0.00259   0.00301
     Eigenvalues ---    0.00321   0.00377   0.00497   0.00537   0.00624
     Eigenvalues ---    0.00752   0.00831   0.00956   0.01136   0.01167
     Eigenvalues ---    0.01221   0.01339   0.01385   0.01421   0.01470
     Eigenvalues ---    0.01674   0.01742   0.01816   0.01842   0.01883
     Eigenvalues ---    0.01957   0.02015   0.02056   0.02085   0.02168
     Eigenvalues ---    0.02229   0.02240   0.02303   0.02389   0.02498
     Eigenvalues ---    0.02531   0.02594   0.03059   0.03137   0.03368
     Eigenvalues ---    0.03421   0.03606   0.03723   0.03891   0.03991
     Eigenvalues ---    0.04048   0.04109   0.04302   0.04345   0.04428
     Eigenvalues ---    0.04630   0.04754   0.04755   0.04876   0.05171
     Eigenvalues ---    0.05227   0.05308   0.05386   0.05389   0.05398
     Eigenvalues ---    0.05432   0.05451   0.05478   0.05482   0.05511
     Eigenvalues ---    0.05527   0.05534   0.05987   0.06293   0.06699
     Eigenvalues ---    0.06904   0.07285   0.07360   0.07492   0.07631
     Eigenvalues ---    0.07768   0.08362   0.08462   0.08750   0.09313
     Eigenvalues ---    0.09429   0.09475   0.09595   0.09824   0.09926
     Eigenvalues ---    0.09972   0.10280   0.10685   0.11159   0.11922
     Eigenvalues ---    0.12226   0.12326   0.12651   0.12866   0.12932
     Eigenvalues ---    0.13207   0.13378   0.13631   0.14795   0.14925
     Eigenvalues ---    0.15765   0.15892   0.15920   0.15963   0.15966
     Eigenvalues ---    0.15976   0.15985   0.15995   0.15996   0.15999
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16005
     Eigenvalues ---    0.16006   0.16008   0.16011   0.16014   0.16016
     Eigenvalues ---    0.16029   0.16040   0.16058   0.16077   0.16107
     Eigenvalues ---    0.16132   0.16263   0.16377   0.16831   0.18291
     Eigenvalues ---    0.20233   0.21236   0.21717   0.21808   0.21982
     Eigenvalues ---    0.22143   0.22299   0.22462   0.22848   0.22882
     Eigenvalues ---    0.23164   0.23205   0.23531   0.24055   0.24220
     Eigenvalues ---    0.24647   0.24881   0.24961   0.25168   0.25522
     Eigenvalues ---    0.25590   0.26491   0.27866   0.28082   0.28171
     Eigenvalues ---    0.28243   0.28260   0.28327   0.28620   0.29770
     Eigenvalues ---    0.30022   0.30760   0.30919   0.31731   0.31948
     Eigenvalues ---    0.33532   0.33602   0.33615   0.33626   0.33634
     Eigenvalues ---    0.33638   0.33645   0.33716   0.33756   0.33858
     Eigenvalues ---    0.33904   0.33934   0.33954   0.33956   0.33976
     Eigenvalues ---    0.33997   0.34013   0.34023   0.34045   0.34053
     Eigenvalues ---    0.34071   0.34114   0.34119   0.34154   0.34177
     Eigenvalues ---    0.34184   0.34199   0.34255   0.34276   0.34289
     Eigenvalues ---    0.34317   0.34422   0.35144   0.35507   0.36276
     Eigenvalues ---    0.36331   0.36387   0.36561   0.39595   0.39688
     Eigenvalues ---    0.42520   0.42636   0.43328   0.45298   0.45323
     Eigenvalues ---    0.45433   0.45608   0.45620   0.45805   0.45925
     Eigenvalues ---    0.49260   0.49373   0.49703   0.49847   0.52184
     Eigenvalues ---    0.53066   0.55210   0.55216   0.55529   0.58186
     Eigenvalues ---    0.72526   0.74533   0.75812   0.804101000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    47   46   45   44   43
 RFO step:  Lambda=-5.08674451D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.26526   -0.00418   -0.38168    0.10376    0.01684
 Iteration  1 RMS(Cart)=  0.00176414 RMS(Int)=  0.00000095
 Iteration  2 RMS(Cart)=  0.00000231 RMS(Int)=  0.00000011
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000011
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383  -0.00001   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296  -0.00001   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00000   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00000   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00000   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00002   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00000   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00001   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00000   0.00000   0.00000   0.00000   4.71564
    R1        2.91591   0.00000  -0.00002  -0.00001  -0.00002   2.91589
    R2        2.07324   0.00000  -0.00001   0.00001   0.00000   2.07324
    R3        2.07894   0.00000   0.00000   0.00000   0.00000   2.07894
    R4        2.07372   0.00000   0.00000   0.00000   0.00000   2.07372
    R5        2.91209   0.00000   0.00001  -0.00001   0.00000   2.91209
    R6        2.07734   0.00000   0.00001   0.00000   0.00001   2.07735
    R7        2.07340   0.00000   0.00000   0.00000   0.00000   2.07340
    R8        2.88169  -0.00001   0.00003  -0.00001   0.00002   2.88171
    R9        2.07577   0.00000   0.00002   0.00000   0.00001   2.07578
   R10        2.08027   0.00000  -0.00001   0.00000   0.00000   2.08027
   R11        2.37395   0.00002   0.00000   0.00001   0.00001   2.37396
   R12        2.56442  -0.00001  -0.00001  -0.00002  -0.00003   2.56440
   R13        5.87481   0.00001   0.00018  -0.00075  -0.00057   5.87424
   R14        2.05545   0.00001  -0.00011   0.00008  -0.00003   2.05542
   R15        2.91884   0.00000   0.00001   0.00000   0.00001   2.91885
   R16        2.07128   0.00000  -0.00001   0.00000  -0.00001   2.07127
   R17        2.07101   0.00000   0.00000   0.00000   0.00000   2.07101
   R18        2.07301   0.00000  -0.00001   0.00001   0.00000   2.07301
   R19        2.84391   0.00000  -0.00001   0.00001   0.00000   2.84391
   R20        2.08048   0.00000   0.00000   0.00000   0.00000   2.08048
   R21        2.08031   0.00000   0.00000   0.00001   0.00000   2.08031
   R22        2.61743   0.00001   0.00002   0.00000   0.00002   2.61745
   R23        2.66102  -0.00002  -0.00003  -0.00003  -0.00006   2.66096
   R24        2.65252   0.00001  -0.00006   0.00001  -0.00005   2.65247
   R25        2.03711   0.00000  -0.00001  -0.00002  -0.00002   2.03709
   R26        2.59725   0.00001   0.00002   0.00001   0.00003   2.59728
   R27        1.91266   0.00000   0.00000   0.00000   0.00000   1.91266
   R28        2.53025   0.00000   0.00000   0.00001   0.00001   2.53026
   R29        2.03651   0.00000   0.00000   0.00000   0.00000   2.03651
   R30        3.87010   0.00000  -0.00015  -0.00031  -0.00046   3.86963
   R31        2.91570   0.00000   0.00002   0.00000   0.00002   2.91572
   R32        2.07281   0.00000  -0.00001   0.00000  -0.00001   2.07280
   R33        2.07266   0.00000   0.00000   0.00000   0.00000   2.07266
   R34        2.07008   0.00000   0.00000   0.00000   0.00000   2.07008
   R35        2.84562   0.00000   0.00000   0.00000   0.00000   2.84561
   R36        2.07976   0.00000   0.00000   0.00000   0.00000   2.07976
   R37        2.07983   0.00000  -0.00001   0.00000   0.00000   2.07983
   R38        2.61984   0.00001   0.00001   0.00000   0.00001   2.61986
   R39        2.65658  -0.00001  -0.00001  -0.00001  -0.00003   2.65655
   R40        2.64428   0.00001  -0.00004   0.00001  -0.00003   2.64425
   R41        2.03337   0.00000   0.00000   0.00000   0.00000   2.03337
   R42        2.59596   0.00000   0.00002  -0.00001   0.00001   2.59597
   R43        1.91282   0.00000   0.00000   0.00000   0.00000   1.91282
   R44        2.52746   0.00000   0.00000   0.00000   0.00000   2.52746
   R45        2.03528   0.00000   0.00000   0.00000   0.00000   2.03528
   R46        3.78109  -0.00003  -0.00006  -0.00009  -0.00016   3.78093
   R47        1.84942   0.00000  -0.00001   0.00000  -0.00002   1.84940
   R48        2.62789  -0.00001   0.00029  -0.00022   0.00007   2.62796
   R49        3.63045   0.00000  -0.00013   0.00014   0.00002   3.63047
   R50        2.38801   0.00000   0.00002  -0.00003  -0.00001   2.38800
   R51        2.59804   0.00002  -0.00002   0.00008   0.00006   2.59810
   R52        2.86930   0.00000  -0.00001   0.00000  -0.00001   2.86929
   R53        4.80344  -0.00001  -0.00083   0.00243   0.00160   4.80504
   R54        2.76232   0.00000   0.00002   0.00001   0.00002   2.76234
   R55        1.91390   0.00000   0.00000   0.00000   0.00000   1.91390
   R56        2.89794   0.00001  -0.00004   0.00000  -0.00004   2.89790
   R57        2.07313   0.00000   0.00000  -0.00001  -0.00001   2.07312
   R58        2.07145   0.00000   0.00000   0.00001   0.00001   2.07146
   R59        2.42266   0.00001  -0.00005   0.00006   0.00001   2.42267
   R60        2.54942  -0.00003   0.00007  -0.00008  -0.00001   2.54941
   R61        4.46535  -0.00001   0.00114  -0.00257  -0.00143   4.46392
   R62        1.91633   0.00000   0.00000   0.00000   0.00000   1.91633
   R63        2.78971   0.00001  -0.00001   0.00003   0.00002   2.78973
   R64        2.06619   0.00000   0.00000  -0.00001  -0.00001   2.06618
   R65        2.06945   0.00000   0.00001   0.00001   0.00002   2.06947
   R66        2.07075   0.00000   0.00000   0.00000   0.00000   2.07075
   R67        2.07145   0.00001   0.00001   0.00002   0.00003   2.07149
   R68        2.06939  -0.00001  -0.00002  -0.00002  -0.00003   2.06935
   R69        2.06935   0.00000   0.00000   0.00000   0.00001   2.06936
   R70        2.08150   0.00000  -0.00001  -0.00001  -0.00002   2.08148
   R71        2.07511   0.00000   0.00000   0.00000   0.00000   2.07512
   R72        2.92571   0.00002   0.00009   0.00006   0.00015   2.92586
   R73        2.91669  -0.00001  -0.00002  -0.00002  -0.00004   2.91664
   R74        2.07942  -0.00001  -0.00001  -0.00001  -0.00002   2.07940
   R75        2.06894   0.00000  -0.00002  -0.00001  -0.00003   2.06891
   R76        2.88167   0.00001   0.00001   0.00002   0.00003   2.88170
   R77        2.39911   0.00000   0.00001  -0.00002  -0.00001   2.39910
   R78        4.20545   0.00003  -0.00031   0.00076   0.00045   4.20589
   R79        2.57543   0.00001  -0.00002   0.00003   0.00001   2.57544
   R80        1.90934   0.00000   0.00000   0.00000   0.00000   1.90934
   R81        1.93274   0.00001   0.00002  -0.00001   0.00001   1.93276
   R82        2.07457  -0.00001   0.00000  -0.00001  -0.00001   2.07456
   R83        2.07296   0.00000   0.00000   0.00001   0.00001   2.07297
   R84        2.07561   0.00000   0.00001   0.00000   0.00001   2.07561
    A1        1.93129   0.00000   0.00002   0.00000   0.00002   1.93131
    A2        1.93854   0.00000   0.00001   0.00001   0.00002   1.93855
    A3        1.93603   0.00000  -0.00004   0.00002  -0.00002   1.93602
    A4        1.89583   0.00000  -0.00002  -0.00002  -0.00004   1.89579
    A5        1.88202   0.00000   0.00003  -0.00001   0.00002   1.88204
    A6        1.87818   0.00000   0.00000   0.00001   0.00000   1.87818
    A7        1.97837  -0.00001   0.00008  -0.00006   0.00002   1.97839
    A8        1.91036   0.00001  -0.00002   0.00004   0.00001   1.91037
    A9        1.90721   0.00000   0.00000  -0.00001  -0.00001   1.90720
   A10        1.89389   0.00000  -0.00004   0.00004  -0.00001   1.89388
   A11        1.90050   0.00000  -0.00001  -0.00001  -0.00002   1.90048
   A12        1.87042   0.00000  -0.00001   0.00000   0.00000   1.87042
   A13        1.99444  -0.00001   0.00003  -0.00004  -0.00001   1.99443
   A14        1.94357   0.00000  -0.00003   0.00002  -0.00001   1.94356
   A15        1.92405   0.00000   0.00000   0.00002   0.00002   1.92407
   A16        1.88804   0.00000  -0.00001  -0.00001  -0.00002   1.88802
   A17        1.85736   0.00000   0.00002   0.00001   0.00003   1.85740
   A18        1.84877   0.00000  -0.00002   0.00001  -0.00001   1.84877
   A19        2.16645   0.00000  -0.00003   0.00000  -0.00003   2.16642
   A20        1.97451   0.00000  -0.00004   0.00002  -0.00002   1.97449
   A21        2.14188   0.00000   0.00007  -0.00002   0.00005   2.14193
   A22        1.60490  -0.00001  -0.00013   0.00010  -0.00002   1.60488
   A23        1.99048   0.00000   0.00013  -0.00009   0.00005   1.99053
   A24        1.94413   0.00001   0.00000   0.00004   0.00004   1.94418
   A25        1.92188   0.00000  -0.00002   0.00000  -0.00002   1.92186
   A26        1.93722   0.00000   0.00000   0.00000   0.00000   1.93723
   A27        1.89105   0.00000  -0.00002   0.00003   0.00001   1.89107
   A28        1.88272  -0.00001   0.00003  -0.00005  -0.00001   1.88271
   A29        1.88500   0.00000   0.00000  -0.00003  -0.00003   1.88497
   A30        1.95912   0.00001  -0.00003   0.00003   0.00000   1.95912
   A31        1.90496   0.00000  -0.00001   0.00003   0.00001   1.90498
   A32        1.91152  -0.00001   0.00000  -0.00003  -0.00003   1.91149
   A33        1.90844  -0.00001   0.00002  -0.00003   0.00000   1.90844
   A34        1.91877   0.00000   0.00003   0.00001   0.00004   1.91881
   A35        1.85823   0.00000   0.00000  -0.00002  -0.00003   1.85821
   A36        2.29569  -0.00001  -0.00011  -0.00004  -0.00015   2.29554
   A37        2.15359   0.00001   0.00011   0.00005   0.00016   2.15375
   A38        1.83334   0.00000   0.00000  -0.00001  -0.00002   1.83332
   A39        1.90591  -0.00001   0.00001  -0.00001   0.00000   1.90591
   A40        2.25585   0.00000   0.00001  -0.00001  -0.00001   2.25584
   A41        2.11968   0.00001   0.00000   0.00002   0.00001   2.11969
   A42        1.90088   0.00001   0.00000   0.00005   0.00004   1.90092
   A43        2.18933   0.00000   0.00001   0.00002   0.00003   2.18936
   A44        2.19278  -0.00001  -0.00001  -0.00006  -0.00007   2.19271
   A45        1.90670  -0.00001  -0.00001  -0.00005  -0.00006   1.90664
   A46        2.18839   0.00000   0.00002   0.00004   0.00006   2.18845
   A47        2.18752   0.00001  -0.00001   0.00000  -0.00001   2.18751
   A48        1.87790   0.00000   0.00001   0.00003   0.00004   1.87793
   A49        2.12143  -0.00002   0.00001  -0.00002  -0.00001   2.12141
   A50        2.27130   0.00002  -0.00005  -0.00006  -0.00011   2.27119
   A51        1.94086   0.00000  -0.00001  -0.00002  -0.00003   1.94083
   A52        1.94132   0.00000  -0.00002   0.00000  -0.00002   1.94131
   A53        1.92312   0.00000   0.00000  -0.00001  -0.00001   1.92312
   A54        1.89061   0.00000   0.00002   0.00001   0.00002   1.89063
   A55        1.88408   0.00000   0.00002   0.00002   0.00003   1.88411
   A56        1.88182   0.00000   0.00000   0.00000   0.00000   1.88182
   A57        1.97274   0.00001  -0.00003   0.00000  -0.00002   1.97271
   A58        1.90429   0.00000  -0.00001   0.00000  -0.00001   1.90428
   A59        1.90506   0.00000   0.00000   0.00000   0.00000   1.90506
   A60        1.91098   0.00000   0.00003  -0.00001   0.00002   1.91100
   A61        1.91034   0.00000   0.00001   0.00000   0.00001   1.91035
   A62        1.85684   0.00000   0.00000   0.00000   0.00000   1.85684
   A63        2.31514   0.00000  -0.00007  -0.00001  -0.00008   2.31505
   A64        2.13957  -0.00001   0.00007   0.00000   0.00008   2.13964
   A65        1.82847   0.00000   0.00000   0.00001   0.00001   1.82848
   A66        1.91222  -0.00001   0.00000  -0.00002  -0.00002   1.91220
   A67        2.25377   0.00000   0.00000   0.00000   0.00000   2.25377
   A68        2.11710   0.00001   0.00000   0.00002   0.00002   2.11712
   A69        1.90085   0.00001   0.00000   0.00001   0.00001   1.90086
   A70        2.18932   0.00000  -0.00001   0.00002   0.00002   2.18933
   A71        2.19294  -0.00001   0.00001  -0.00003  -0.00002   2.19291
   A72        1.91029   0.00000  -0.00001  -0.00001  -0.00003   1.91026
   A73        2.18853   0.00000  -0.00001  -0.00001  -0.00002   2.18851
   A74        2.18428   0.00000   0.00003   0.00002   0.00005   2.18434
   A75        1.87294   0.00000   0.00002   0.00002   0.00003   1.87297
   A76        2.20150  -0.00001   0.00006  -0.00006   0.00000   2.20150
   A77        2.20792   0.00001  -0.00008   0.00004  -0.00004   2.20788
   A78        1.87353  -0.00001  -0.00011  -0.00016  -0.00028   1.87325
   A79        1.93841   0.00000   0.00037  -0.00003   0.00033   1.93874
   A80        2.02525   0.00000  -0.00029  -0.00021  -0.00051   2.02474
   A81        1.61957   0.00001   0.00008   0.00033   0.00042   1.61999
   A82        2.12153   0.00000  -0.00003  -0.00001  -0.00004   2.12149
   A83        2.12668   0.00000   0.00001   0.00005   0.00005   2.12673
   A84        2.03494  -0.00001   0.00002  -0.00004  -0.00002   2.03492
   A85        2.19059  -0.00001   0.00057  -0.00082  -0.00025   2.19034
   A86        2.13294  -0.00001  -0.00001  -0.00002  -0.00003   2.13291
   A87        2.07574   0.00000   0.00002  -0.00003  -0.00001   2.07574
   A88        2.07219   0.00001  -0.00001   0.00003   0.00002   2.07221
   A89        1.99895   0.00001   0.00003   0.00003   0.00006   1.99902
   A90        1.89942   0.00000  -0.00002  -0.00002  -0.00004   1.89939
   A91        1.90549   0.00000  -0.00001   0.00006   0.00005   1.90554
   A92        1.81770  -0.00001   0.00000  -0.00011  -0.00011   1.81759
   A93        1.93624   0.00000  -0.00002   0.00004   0.00003   1.93627
   A94        1.90227   0.00000   0.00001  -0.00001   0.00000   1.90226
   A95        2.11476  -0.00001   0.00004  -0.00005  -0.00001   2.11474
   A96        2.02321   0.00001  -0.00003   0.00014   0.00011   2.02332
   A97        2.14405   0.00000  -0.00002  -0.00008  -0.00010   2.14395
   A98        1.98496   0.00000   0.00001   0.00051   0.00053   1.98548
   A99        2.05973  -0.00001   0.00003  -0.00001   0.00002   2.05975
   A100       2.16426   0.00000  -0.00006  -0.00001  -0.00007   2.16419
   A101       2.04808   0.00000   0.00003   0.00004   0.00007   2.04816
   A102       1.89432   0.00000   0.00002  -0.00003  -0.00001   1.89431
   A103       1.92212   0.00000   0.00001   0.00005   0.00006   1.92218
   A104       1.92204   0.00000   0.00000  -0.00002  -0.00002   1.92202
   A105       1.89501   0.00000  -0.00001   0.00001  -0.00001   1.89501
   A106       1.90750   0.00000   0.00000  -0.00002  -0.00002   1.90748
   A107       1.92236   0.00000  -0.00002   0.00001  -0.00001   1.92235
   A108       1.90259   0.00000   0.00000   0.00003   0.00002   1.90262
   A109       1.90564   0.00000   0.00003  -0.00001   0.00002   1.90566
   A110       1.97843   0.00000  -0.00001  -0.00001  -0.00002   1.97841
   A111       1.87322   0.00000   0.00001   0.00000   0.00001   1.87322
   A112       1.89544   0.00000  -0.00004  -0.00003  -0.00007   1.89538
   A113       1.90564   0.00000   0.00001   0.00002   0.00004   1.90568
   A114       1.84230   0.00000   0.00005   0.00003   0.00008   1.84238
   A115       1.93301   0.00000  -0.00006   0.00000  -0.00006   1.93295
   A116       1.91822   0.00000  -0.00001   0.00001   0.00000   1.91822
   A117       1.88017   0.00000   0.00002   0.00000   0.00002   1.88019
   A118       1.90688   0.00000   0.00003   0.00000   0.00003   1.90691
   A119       1.97776  -0.00001  -0.00001  -0.00004  -0.00005   1.97770
   A120       1.91882   0.00000  -0.00004  -0.00001  -0.00005   1.91877
   A121       1.92287   0.00000  -0.00002  -0.00005  -0.00008   1.92280
   A122       2.02280  -0.00003  -0.00022  -0.00013  -0.00035   2.02245
   A123       1.86301   0.00000   0.00010   0.00009   0.00019   1.86321
   A124       1.87089   0.00002   0.00013   0.00015   0.00028   1.87117
   A125       1.85789   0.00001   0.00007  -0.00002   0.00005   1.85794
   A126       2.35505   0.00001  -0.00002  -0.00024  -0.00026   2.35479
   A127       2.10625  -0.00001   0.00007   0.00005   0.00013   2.10638
   A128       2.06841  -0.00001  -0.00012  -0.00006  -0.00018   2.06823
   A129       2.10827   0.00002   0.00005   0.00000   0.00005   2.10832
   A130       2.11360  -0.00002  -0.00006  -0.00003  -0.00009   2.11351
   A131       2.06629   0.00000   0.00005  -0.00002   0.00004   2.06633
   A132       2.09881   0.00001  -0.00001   0.00006   0.00004   2.09886
   A133       1.93119   0.00000   0.00002   0.00000   0.00001   1.93121
   A134       1.93574   0.00000  -0.00003  -0.00001  -0.00003   1.93570
   A135       1.94570   0.00000   0.00001   0.00001   0.00002   1.94572
   A136       1.88250   0.00000   0.00000   0.00000  -0.00001   1.88250
   A137       1.88221   0.00000   0.00000   0.00000   0.00000   1.88221
   A138       1.88416   0.00000   0.00000   0.00001   0.00001   1.88417
   A139       1.72282  -0.00001   0.00012  -0.00018  -0.00007   1.72275
   A140       1.57967   0.00001   0.00002  -0.00007  -0.00004   1.57963
   A141       1.51108  -0.00001   0.00010  -0.00045  -0.00035   1.51073
   A142       1.66856   0.00000   0.00038  -0.00017   0.00022   1.66878
   A143       2.97084   0.00000  -0.00007   0.00018   0.00011   2.97096
   A144       1.45083   0.00001   0.00007  -0.00010  -0.00003   1.45080
   A145       1.55344   0.00001   0.00012   0.00014   0.00026   1.55370
   A146       1.53340   0.00000  -0.00021   0.00005  -0.00015   1.53325
   A147       1.64465   0.00000   0.00012  -0.00001   0.00011   1.64476
   A148       1.42057  -0.00001  -0.00023   0.00008  -0.00015   1.42041
   A149       1.64989   0.00000  -0.00006   0.00016   0.00010   1.64999
   A150       1.49647   0.00001  -0.00016   0.00039   0.00023   1.49671
   A151       1.62902  -0.00001  -0.00027   0.00023  -0.00004   1.62897
   A152       3.16772   0.00001  -0.00020   0.00018  -0.00003   3.16769
   A153       3.27626   0.00000   0.00023  -0.00004   0.00019   3.27645
   A154       3.17964  -0.00001   0.00048  -0.00061  -0.00014   3.17951
   A155       3.20847   0.00001   0.00027  -0.00003   0.00024   3.20871
   A156       3.29373   0.00000   0.00008   0.00007   0.00015   3.29388
   A157       3.29540  -0.00001   0.00007   0.00014   0.00021   3.29561
    D1        1.07199   0.00000   0.00004  -0.00013  -0.00009   1.07191
    D2       -3.09438   0.00000   0.00002  -0.00009  -0.00007  -3.09445
    D3       -1.05103   0.00000   0.00000  -0.00007  -0.00007  -1.05110
    D4       -1.03510   0.00000   0.00004  -0.00010  -0.00006  -1.03516
    D5        1.08171   0.00000   0.00002  -0.00007  -0.00004   1.08167
    D6        3.12506   0.00000   0.00000  -0.00004  -0.00004   3.12502
    D7       -3.12312   0.00000   0.00006  -0.00013  -0.00006  -3.12318
    D8       -1.00630   0.00000   0.00004  -0.00009  -0.00005  -1.00635
    D9        1.03704   0.00000   0.00002  -0.00007  -0.00005   1.03700
   D10       -1.23413   0.00000  -0.00032   0.00032   0.00000  -1.23413
   D11        0.91160   0.00000  -0.00032   0.00028  -0.00004   0.91156
   D12        2.95840   0.00000  -0.00037   0.00032  -0.00004   2.95835
   D13        2.92301   0.00000  -0.00031   0.00028  -0.00003   2.92298
   D14       -1.21444   0.00000  -0.00032   0.00025  -0.00007  -1.21451
   D15        0.83236   0.00000  -0.00036   0.00029  -0.00007   0.83228
   D16        0.89264   0.00000  -0.00027   0.00026  -0.00001   0.89263
   D17        3.03837   0.00000  -0.00028   0.00023  -0.00005   3.03832
   D18       -1.19801   0.00000  -0.00032   0.00027  -0.00006  -1.19807
   D19       -0.27319   0.00000   0.00063  -0.00019   0.00044  -0.27275
   D20        2.89583   0.00000   0.00065  -0.00011   0.00054   2.89637
   D21       -2.44874   0.00000   0.00065  -0.00018   0.00048  -2.44827
   D22        0.72027   0.00000   0.00067  -0.00010   0.00057   0.72085
   D23        1.85447   0.00000   0.00066  -0.00019   0.00048   1.85495
   D24       -1.25970   0.00000   0.00068  -0.00011   0.00058  -1.25913
   D25       -2.83898   0.00000  -0.00001  -0.00010  -0.00010  -2.83908
   D26        0.27264   0.00000  -0.00003  -0.00018  -0.00021   0.27243
   D27        3.02140   0.00000   0.00028  -0.00004   0.00024   3.02164
   D28       -0.09321   0.00000   0.00030   0.00004   0.00034  -0.09287
   D29       -0.63922   0.00000  -0.00035   0.00058   0.00022  -0.63900
   D30       -0.52231   0.00001  -0.00044   0.00063   0.00019  -0.52212
   D31        1.67243   0.00000  -0.00030   0.00035   0.00004   1.67247
   D32       -0.98932   0.00000  -0.00020   0.00021   0.00001  -0.98931
   D33        1.12939   0.00000  -0.00020   0.00022   0.00002   1.12941
   D34       -3.12574   0.00000  -0.00022   0.00019  -0.00002  -3.12576
   D35       -3.08780   0.00000  -0.00017   0.00015  -0.00002  -3.08782
   D36       -0.96909   0.00000  -0.00017   0.00015  -0.00001  -0.96910
   D37        1.05897   0.00000  -0.00018   0.00013  -0.00006   1.05892
   D38        1.10895   0.00000  -0.00016   0.00018   0.00002   1.10898
   D39       -3.05552   0.00000  -0.00016   0.00019   0.00003  -3.05549
   D40       -1.02746   0.00000  -0.00017   0.00016  -0.00001  -1.02748
   D41        0.07873   0.00000   0.00003  -0.00091  -0.00088   0.07784
   D42       -3.10467   0.00000   0.00000  -0.00099  -0.00098  -3.10565
   D43       -2.03799  -0.00001   0.00005  -0.00095  -0.00090  -2.03889
   D44        1.06180  -0.00001   0.00003  -0.00103  -0.00100   1.06080
   D45        2.21103   0.00000   0.00003  -0.00091  -0.00089   2.21014
   D46       -0.97237   0.00000   0.00000  -0.00099  -0.00099  -0.97336
   D47        3.10369  -0.00001  -0.00005  -0.00014  -0.00019   3.10349
   D48        0.02580   0.00000  -0.00019  -0.00005  -0.00024   0.02556
   D49       -0.00177  -0.00001  -0.00003  -0.00008  -0.00011  -0.00188
   D50       -3.07966   0.00000  -0.00017   0.00001  -0.00015  -3.07981
   D51       -3.10185   0.00000   0.00002   0.00001   0.00003  -3.10182
   D52        0.01922   0.00000   0.00002   0.00009   0.00011   0.01933
   D53        0.00734   0.00000  -0.00001  -0.00005  -0.00005   0.00729
   D54        3.12842   0.00000  -0.00001   0.00003   0.00002   3.12844
   D55       -0.00453   0.00001   0.00005   0.00018   0.00023  -0.00430
   D56       -2.99262   0.00001   0.00024   0.00053   0.00077  -2.99185
   D57        3.07924   0.00001   0.00018   0.00009   0.00027   3.07952
   D58        0.09116   0.00001   0.00036   0.00045   0.00081   0.09197
   D59       -0.01050   0.00000   0.00004   0.00016   0.00020  -0.01030
   D60        3.09604   0.00000   0.00001  -0.00009  -0.00009   3.09596
   D61       -3.13153   0.00001   0.00004   0.00008   0.00012  -3.13140
   D62       -0.02498   0.00000   0.00001  -0.00017  -0.00016  -0.02514
   D63        0.00919  -0.00001  -0.00006  -0.00020  -0.00026   0.00893
   D64        2.97950  -0.00001  -0.00025  -0.00059  -0.00085   2.97866
   D65       -3.09738   0.00000  -0.00003   0.00005   0.00002  -3.09736
   D66       -0.12706  -0.00001  -0.00022  -0.00034  -0.00056  -0.12763
   D67       -2.16282   0.00000   0.00034   0.00025   0.00059  -2.16223
   D68        1.03614   0.00000   0.00015   0.00041   0.00056   1.03670
   D69        2.68039  -0.00001   0.00027   0.00040   0.00067   2.68107
   D70       -0.61500   0.00000   0.00020   0.00026   0.00046  -0.61454
   D71        1.17059   0.00000   0.00057   0.00068   0.00124   1.17184
   D72       -1.91363   0.00000   0.00037   0.00084   0.00121  -1.91242
   D73       -0.26938   0.00000   0.00049   0.00083   0.00133  -0.26805
   D74        2.71841   0.00000   0.00042   0.00069   0.00111   2.71952
   D75       -1.05321   0.00000   0.00011   0.00008   0.00019  -1.05302
   D76        3.09945   0.00000   0.00010   0.00008   0.00019   3.09964
   D77        1.07705   0.00000   0.00011   0.00008   0.00019   1.07724
   D78        1.05564   0.00000   0.00011   0.00008   0.00018   1.05583
   D79       -1.07488   0.00000   0.00010   0.00008   0.00018  -1.07470
   D80       -3.09729   0.00000   0.00011   0.00008   0.00019  -3.09710
   D81        3.14155   0.00000   0.00010   0.00007   0.00017  -3.14147
   D82        1.01103   0.00000   0.00009   0.00007   0.00017   1.01119
   D83       -1.01138   0.00000   0.00010   0.00007   0.00017  -1.01121
   D84       -0.07944   0.00000  -0.00048  -0.00065  -0.00113  -0.08057
   D85        3.06792   0.00000  -0.00044  -0.00054  -0.00098   3.06694
   D86        2.04733   0.00000  -0.00049  -0.00065  -0.00115   2.04619
   D87       -1.08850   0.00000  -0.00046  -0.00054  -0.00099  -1.08949
   D88       -2.20673   0.00000  -0.00047  -0.00066  -0.00113  -2.20786
   D89        0.94063   0.00000  -0.00044  -0.00054  -0.00098   0.93965
   D90       -3.13791   0.00000  -0.00004   0.00013   0.00009  -3.13781
   D91       -0.01113   0.00000   0.00014   0.00008   0.00022  -0.01090
   D92       -0.00134   0.00000  -0.00007   0.00003  -0.00004  -0.00137
   D93        3.12544   0.00000   0.00011  -0.00002   0.00009   3.12553
   D94        3.13640   0.00000   0.00001  -0.00006  -0.00004   3.13636
   D95        0.00786  -0.00001  -0.00002  -0.00029  -0.00031   0.00755
   D96       -0.00081   0.00000   0.00004   0.00003   0.00007  -0.00074
   D97       -3.12935  -0.00001   0.00001  -0.00020  -0.00019  -3.12954
   D98        0.00304   0.00000   0.00007  -0.00008  -0.00001   0.00303
   D99        3.10309   0.00000  -0.00015  -0.00012  -0.00026   3.10283
   D100      -3.12510   0.00000  -0.00009  -0.00003  -0.00013  -3.12523
   D101      -0.02505   0.00000  -0.00031  -0.00007  -0.00038  -0.02543
   D102       0.00277   0.00000   0.00000  -0.00008  -0.00008   0.00268
   D103      -3.12564   0.00000  -0.00013  -0.00003  -0.00016  -3.12580
   D104       3.13127   0.00000   0.00003   0.00015   0.00019   3.13145
   D105       0.00287   0.00001  -0.00009   0.00020   0.00011   0.00297
   D106      -0.00353   0.00000  -0.00004   0.00010   0.00006  -0.00347
   D107      -3.10338   0.00000   0.00017   0.00014   0.00031  -3.10308
   D108       3.12491   0.00000   0.00009   0.00005   0.00013   3.12504
   D109       0.02506   0.00000   0.00030   0.00009   0.00038   0.02544
   D110       0.34013   0.00000  -0.00026  -0.00003  -0.00029   0.33985
   D111       3.13754   0.00000   0.00109  -0.00142  -0.00033   3.13721
   D112       1.83156  -0.00001  -0.00017  -0.00047  -0.00064   1.83092
   D113      -2.95360   0.00000  -0.00034  -0.00010  -0.00043  -2.95404
   D114      -1.32388   0.00000  -0.00061   0.00013  -0.00048  -1.32437
   D115      -2.85081   0.00000  -0.00051  -0.00007  -0.00058  -2.85139
   D116      -0.05340   0.00000   0.00084  -0.00147  -0.00063  -0.05403
   D117      -1.35938  -0.00001  -0.00042  -0.00052  -0.00094  -1.36031
   D118       0.13864   0.00000  -0.00059  -0.00014  -0.00073   0.13791
   D119       1.76836   0.00000  -0.00086   0.00008  -0.00078   1.76758
   D120       0.38814  -0.00001   0.00021  -0.00042  -0.00021   0.38793
   D121      -1.84263   0.00000   0.00041   0.00000   0.00041  -1.84222
   D122       0.22756  -0.00001  -0.00024  -0.00064  -0.00089   0.22667
   D123      -2.57396  -0.00001  -0.00158   0.00074  -0.00084  -2.57480
   D124      -1.28401   0.00000  -0.00034  -0.00019  -0.00053  -1.28454
   D125      -2.76819  -0.00001  -0.00014  -0.00060  -0.00074  -2.76894
   D126       1.89714  -0.00001   0.00014  -0.00081  -0.00067   1.89647
   D127      -1.91809   0.00000  -0.00017  -0.00023  -0.00040  -1.91849
   D128       1.56357   0.00000  -0.00150   0.00116  -0.00034   1.56322
   D129       2.85352   0.00001  -0.00027   0.00023  -0.00004   2.85348
   D130       1.36934   0.00000  -0.00007  -0.00018  -0.00025   1.36909
   D131      -0.24851   0.00000   0.00022  -0.00040  -0.00018  -0.24869
   D132       0.88299   0.00000  -0.00034  -0.00018  -0.00052   0.88247
   D133      -2.26833  -0.00002  -0.00044  -0.00063  -0.00107  -2.26940
   D134       0.10280   0.00000   0.00011   0.00018   0.00029   0.10309
   D135      -3.11281   0.00000   0.00013  -0.00006   0.00007  -3.11274
   D136      -3.02956   0.00001   0.00021   0.00060   0.00081  -3.02875
   D137       0.03802   0.00001   0.00023   0.00036   0.00059   0.03861
   D138      -1.11513   0.00000  -0.00115  -0.00050  -0.00166  -1.11678
   D139       0.92626   0.00000  -0.00112  -0.00049  -0.00162   0.92464
   D140       3.05478   0.00000  -0.00109  -0.00048  -0.00157   3.05321
   D141       2.01720  -0.00001  -0.00125  -0.00093  -0.00218   2.01502
   D142      -2.22460  -0.00001  -0.00122  -0.00092  -0.00215  -2.22674
   D143      -0.09608  -0.00001  -0.00119  -0.00091  -0.00210  -0.09818
   D144       3.06384   0.00000   0.00056  -0.00028   0.00028   3.06412
   D145       1.33234   0.00001   0.00046  -0.00016   0.00030   1.33264
   D146      -1.64406   0.00001   0.00059  -0.00038   0.00021  -1.64385
   D147      -0.22991   0.00000   0.00033  -0.00027   0.00006  -0.22984
   D148      -1.61725   0.00000   0.00003  -0.00064  -0.00061  -1.61786
   D149       0.40855  -0.00001   0.00005  -0.00078  -0.00073   0.40782
   D150       2.48300  -0.00001   0.00004  -0.00077  -0.00073   2.48227
   D151       1.59822   0.00000   0.00001  -0.00040  -0.00039   1.59782
   D152      -2.65917  -0.00001   0.00003  -0.00054  -0.00051  -2.65968
   D153      -0.58472   0.00000   0.00002  -0.00053  -0.00051  -0.58523
   D154       0.74163   0.00000   0.00040   0.00070   0.00110   0.74273
   D155      -2.45041  -0.00001   0.00022   0.00071   0.00093  -2.44948
   D156      -1.33084   0.00000   0.00040   0.00079   0.00118  -1.32966
   D157       1.76030   0.00000   0.00022   0.00079   0.00101   1.76132
   D158       2.90830   0.00000   0.00039   0.00084   0.00124   2.90953
   D159      -0.28374   0.00000   0.00022   0.00085   0.00107  -0.28268
   D160       0.95522   0.00000  -0.00046  -0.00040  -0.00086   0.95435
   D161      -2.13236   0.00001  -0.00027  -0.00042  -0.00069  -2.13305
   D162       0.02677   0.00001   0.00017   0.00030   0.00048   0.02725
   D163      -2.95067   0.00001   0.00016   0.00011   0.00028  -2.95039
   D164       3.11698   0.00000   0.00000   0.00031   0.00031   3.11729
   D165       0.13954   0.00000  -0.00001   0.00012   0.00011   0.13965
   D166      -2.56205   0.00000  -0.00001   0.00056   0.00055  -2.56151
   D167       0.54673   0.00000   0.00021   0.00037   0.00059   0.54732
   D168      -1.11027   0.00000   0.00004   0.00045   0.00050  -1.10978
   D169       2.18881   0.00000   0.00018   0.00050   0.00069   2.18950
   D170      -3.06533   0.00000  -0.00039  -0.00099  -0.00139  -3.06672
   D171      -0.99303   0.00000  -0.00039  -0.00097  -0.00136  -0.99439
   D172       1.13040   0.00000  -0.00041  -0.00094  -0.00135   1.12905
   D173       0.23940   0.00000  -0.00040  -0.00118  -0.00158   0.23782
   D174       2.31171   0.00000  -0.00040  -0.00116  -0.00155   2.31015
   D175      -1.84805   0.00000  -0.00041  -0.00113  -0.00154  -1.84959
   D176       1.06933   0.00000  -0.00054   0.00011  -0.00043   1.06890
   D177       3.11785   0.00000  -0.00045   0.00018  -0.00027   3.11758
   D178      -1.05502   0.00000  -0.00053   0.00002  -0.00051  -1.05553
   D179      -0.93734   0.00000  -0.00057   0.00007  -0.00050  -0.93784
   D180       1.11118   0.00000  -0.00048   0.00014  -0.00034   1.11084
   D181      -3.06169   0.00000  -0.00056  -0.00002  -0.00058  -3.06227
   D182      -3.04890   0.00000  -0.00061   0.00009  -0.00051  -3.04941
   D183      -1.00038   0.00000  -0.00051   0.00016  -0.00035  -1.00073
   D184       1.10993   0.00000  -0.00060   0.00001  -0.00059   1.10934
   D185      -3.07525   0.00000  -0.00008   0.00021   0.00012  -3.07513
   D186      -0.98682   0.00000  -0.00009   0.00019   0.00010  -0.98672
   D187       1.11333   0.00000  -0.00011   0.00020   0.00010   1.11342
   D188      -1.06149   0.00000  -0.00002   0.00025   0.00023  -1.06125
   D189       1.02694   0.00000  -0.00003   0.00024   0.00021   1.02715
   D190       3.12709   0.00000  -0.00004   0.00025   0.00021   3.12730
   D191       1.03494   0.00000   0.00001   0.00022   0.00024   1.03518
   D192       3.12337   0.00000   0.00000   0.00021   0.00021   3.12359
   D193      -1.05967   0.00000  -0.00001   0.00022   0.00021  -1.05945
   D194      -2.42036   0.00001   0.00120   0.00150   0.00270  -2.41766
   D195       0.74497   0.00001   0.00110   0.00181   0.00291   0.74788
   D196       1.71314   0.00001   0.00129   0.00149   0.00278   1.71592
   D197      -1.40472   0.00002   0.00119   0.00181   0.00299  -1.40172
   D198      -0.27549   0.00000   0.00108   0.00133   0.00241  -0.27308
   D199       2.88984   0.00000   0.00097   0.00164   0.00262   2.89246
   D200       3.10959   0.00000  -0.00055   0.00010  -0.00045   3.10914
   D201      -0.05628  -0.00001  -0.00045  -0.00022  -0.00067  -0.05695
   D202      -3.05234   0.00000   0.00018   0.00007   0.00026  -3.05208
   D203      -1.33239  -0.00001   0.00027  -0.00010   0.00017  -1.33222
   D204       1.64333  -0.00001   0.00013   0.00014   0.00027   1.64360
   D205       0.21883   0.00001   0.00039   0.00003   0.00042   0.21925
   D206      -0.01453   0.00000   0.00020  -0.00015   0.00005  -0.01448
   D207       3.02570   0.00000   0.00003  -0.00003   0.00000   3.02570
   D208      -3.13236   0.00000   0.00009   0.00016   0.00026  -3.13210
   D209      -0.09213   0.00000  -0.00007   0.00028   0.00021  -0.09192
         Item               Value     Threshold  Converged?
 Maximum Force            0.000032     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.009926     0.001800     NO 
 RMS     Displacement     0.001764     0.001200     NO 
 Predicted change in Energy=-2.146015D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.940518    0.883918    1.050366
      2          6           0       -6.212550   -0.177309   -0.036237
      3          6           0       -5.151890   -1.294431   -0.078196
      4          6           0       -3.792940   -0.849010   -0.607617
      5          8           0       -3.598349    0.219187   -1.239474
      6          8           0       -2.804054   -1.744106   -0.357797
      7          6           0       -3.115243    3.779165   -2.604559
      8          6           0       -1.776581    3.858785   -3.370978
      9          6           0       -0.739559    2.926607   -2.804896
     10          6           0       -0.808544    1.980082   -1.796023
     11          7           0        0.576633    2.840068   -3.297800
     12          6           0        1.249819    1.864691   -2.601746
     13          7           0        0.432956    1.335141   -1.682447
     14          6           0        3.938291    4.316601    1.679678
     15          6           0        4.345042    2.966381    2.305855
     16          6           0        3.575750    1.800560    1.743194
     17          6           0        2.526870    1.715217    0.840651
     18          7           0        3.845245    0.469451    2.106174
     19          6           0        2.978841   -0.359091    1.435361
     20          7           0        2.172108    0.373750    0.660144
     21          1           0       -4.983794    1.388745    0.867380
     22          1           0       -5.910971    0.427134    2.050742
     23          1           0       -6.727851    1.648292    1.057509
     24          1           0       -7.196094   -0.636244    0.138251
     25          1           0       -6.252753    0.311385   -1.017766
     26          1           0       -5.003147   -1.742310    0.913713
     27          1           0       -5.487392   -2.113776   -0.732366
     28          1           0       -3.508488    2.756146   -2.591952
     29          1           0       -3.859817    4.429204   -3.077977
     30          1           0       -2.992657    4.105544   -1.564444
     31          1           0       -1.951102    3.610724   -4.429320
     32          1           0       -1.402109    4.893791   -3.350700
     33          1           0       -1.652936    1.684616   -1.194572
     34          1           0        0.957443    3.393611   -4.054765
     35          1           0        2.263535    1.550871   -2.789557
     36          1           0        4.115112    4.321137    0.597152
     37          1           0        2.877743    4.533066    1.856768
     38          1           0        4.524676    5.129866    2.120972
     39          1           0        4.194434    3.014446    3.395003
     40          1           0        5.422280    2.805144    2.148139
     41          1           0        2.005287    2.505133    0.328996
     42          1           0        4.554785    0.172700    2.764263
     43          1           0        2.943947   -1.431582    1.527681
     44          8           0       -0.653845   -1.259969   -1.488104
     45          1           0       -0.866467   -0.794363   -2.322240
     46          1           0       -1.855052   -1.499308   -0.829515
     47          6           0        3.354985   -1.950697   -1.881699
     48          8           0        2.584037   -0.962194   -2.040985
     49          7           0        2.866046   -3.213029   -1.641518
     50          6           0        1.436400   -3.515264   -1.680630
     51          6           0        0.726505   -3.412542   -0.325225
     52          8           0        0.969794   -2.444647    0.479490
     53          7           0       -0.199424   -4.360203   -0.070981
     54          1           0        0.933094   -2.766060   -2.304240
     55          1           0        1.289880   -4.506332   -2.125492
     56          1           0        3.520260   -3.972119   -1.494760
     57          1           0       -0.347122   -5.081156   -0.768667
     58          6           0       -1.147381   -4.305897    1.059408
     59          1           0       -1.727691   -5.232489    1.071205
     60          1           0       -0.601706   -4.223948    2.005350
     61          1           0       -1.827053   -3.454572    0.940882
     62          6           0        4.864855   -1.809821   -1.958293
     63          1           0        5.143865   -1.503081   -2.973025
     64          1           0        5.187181   -1.015274   -1.277157
     65          1           0        5.399995   -2.733192   -1.713016
     66          6           0       -1.748124    0.754038    4.610743
     67          1           0       -1.703568   -0.255283    5.049522
     68          1           0       -2.587194    1.255830    5.110743
     69          6           0       -2.075503    0.681106    3.099209
     70          1           0       -3.058892    0.210294    2.950569
     71          1           0       -2.141555    1.689582    2.678206
     72          8           0       -0.731371    0.360365    1.098301
     73          6           0       -1.075094   -0.081923    2.237597
     74          7           0       -0.580804   -1.262460    2.706003
     75          1           0       -0.857558   -1.622658    3.608518
     76          1           0        0.008442   -1.823192    2.085980
     77          6           0       -0.442548    1.518205    4.916802
     78          1           0       -0.500623    2.548925    4.543401
     79          1           0       -0.258536    1.561711    5.997352
     80          1           0        0.424936    1.037594    4.444685
     81         29           0        0.681066   -0.308376   -0.486432
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0987866      0.0753109      0.0711337
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5105.7869850521 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33583 LenP2D=  121770.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000583   -0.000029    0.000014 Ang=   0.07 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48893953     A.U. after   11 cycles
            NFock= 11  Conv=0.40D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33583 LenP2D=  121770.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000005662    0.000002345   -0.000003678
      3        6          -0.000002034   -0.000003388    0.000007377
      4        6           0.000021459    0.000011409   -0.000008844
      5        8          -0.000006233   -0.000012273   -0.000000771
      6        8           0.000000734    0.000002927    0.000018757
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000009982    0.000005109    0.000002511
      9        6          -0.000005782    0.000008299   -0.000008686
     10        6           0.000014120    0.000001373    0.000006295
     11        7           0.000011668   -0.000010323    0.000002806
     12        6           0.000010669   -0.000000130   -0.000012082
     13        7          -0.000045902   -0.000018232    0.000017423
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000002307    0.000000226    0.000003745
     16        6           0.000001528    0.000005120   -0.000005323
     17        6          -0.000000014   -0.000009911   -0.000004690
     18        7           0.000005311   -0.000012733    0.000008929
     19        6          -0.000016749   -0.000006338    0.000006839
     20        7           0.000036269    0.000024585    0.000005077
     21        1          -0.000003306   -0.000001160   -0.000000596
     22        1          -0.000000981   -0.000001911   -0.000001839
     23        1          -0.000002594   -0.000002037    0.000002524
     24        1          -0.000001711   -0.000002884   -0.000000838
     25        1           0.000001358   -0.000000492   -0.000000044
     26        1          -0.000001026    0.000000899   -0.000002644
     27        1          -0.000004914    0.000001068   -0.000002966
     28        1          -0.000000746    0.000003118    0.000008118
     29        1          -0.000002785   -0.000001582    0.000000925
     30        1           0.000002188    0.000003313    0.000003080
     31        1          -0.000005930   -0.000001678   -0.000002261
     32        1          -0.000000619   -0.000001784    0.000003835
     33        1           0.000005985   -0.000002094    0.000000502
     34        1          -0.000005372    0.000000396    0.000003105
     35        1          -0.000000734   -0.000002569   -0.000002757
     36        1           0.000000290    0.000000503   -0.000001242
     37        1           0.000000843   -0.000001420    0.000000429
     38        1           0.000001259    0.000001196   -0.000000473
     39        1           0.000003181   -0.000000237   -0.000000728
     40        1          -0.000001049    0.000002987    0.000001651
     41        1          -0.000001362    0.000001327    0.000002048
     42        1          -0.000004895    0.000002475   -0.000009515
     43        1           0.000002064   -0.000001772    0.000001503
     44        8           0.000022817    0.000046522    0.000009765
     45        1           0.000008182   -0.000019892    0.000020712
     46        1          -0.000010613   -0.000010393   -0.000019820
     47        6           0.000013777   -0.000017761   -0.000012459
     48        8          -0.000008204   -0.000014851    0.000006413
     49        7           0.000012611    0.000019504    0.000001398
     50        6          -0.000019896    0.000002707   -0.000012300
     51        6           0.000045536    0.000036149   -0.000012212
     52        8          -0.000015763   -0.000006822    0.000010735
     53        7          -0.000023733   -0.000027727    0.000004454
     54        1           0.000004366   -0.000006431    0.000009120
     55        1          -0.000000685   -0.000001037   -0.000001090
     56        1          -0.000004278   -0.000001402    0.000006928
     57        1          -0.000003075   -0.000000437   -0.000001314
     58        6           0.000010660    0.000001467    0.000001926
     59        1          -0.000001466   -0.000001882   -0.000001016
     60        1          -0.000000634   -0.000000236    0.000001263
     61        1          -0.000001935    0.000001206   -0.000001141
     62        6          -0.000001768    0.000000769    0.000009017
     63        1           0.000001293    0.000002580   -0.000005714
     64        1          -0.000000110   -0.000002235   -0.000004753
     65        1           0.000000645    0.000000839    0.000001447
     66        6          -0.000007300    0.000006820    0.000003772
     67        1          -0.000001222    0.000000038   -0.000000969
     68        1           0.000001353   -0.000002902   -0.000001824
     69        6           0.000014917   -0.000016362   -0.000011532
     70        1          -0.000009105    0.000007433    0.000006704
     71        1          -0.000004451   -0.000000773    0.000000427
     72        8           0.000009125   -0.000005249    0.000035113
     73        6           0.000023676   -0.000006642   -0.000014694
     74        7           0.000004269    0.000021818    0.000005118
     75        1           0.000001089   -0.000006503    0.000009077
     76        1          -0.000004624   -0.000000404   -0.000003532
     77        6           0.000003500   -0.000002902   -0.000005946
     78        1          -0.000001569    0.000003218    0.000002749
     79        1          -0.000001008    0.000000511    0.000002166
     80        1          -0.000000885   -0.000001232   -0.000001793
     81       29          -0.000071210    0.000018101   -0.000060063
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000071210 RMS     0.000011747

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000054524 RMS     0.000006560
 Search for a local minimum.
 Step number  48 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   30   31   32   33   34
                                                     35   36   37   38   39
                                                     40   41   42   43   44
                                                     45   46   47   48
 DE=  5.78D-07 DEPred=-2.15D-07 R=-2.69D+00
 Trust test=-2.69D+00 RLast= 1.17D-02 DXMaxT set to 8.13D-02
 ITU= -1  0  1  1  1  1  1 -1 -1 -1 -1  0  1  1  1  1  1  1  1  1
 ITU= -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU=  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00046   0.00081   0.00125   0.00173   0.00223
     Eigenvalues ---    0.00231   0.00231   0.00234   0.00257   0.00299
     Eigenvalues ---    0.00323   0.00384   0.00466   0.00526   0.00627
     Eigenvalues ---    0.00761   0.00832   0.00943   0.01114   0.01175
     Eigenvalues ---    0.01242   0.01318   0.01388   0.01411   0.01459
     Eigenvalues ---    0.01680   0.01716   0.01809   0.01841   0.01863
     Eigenvalues ---    0.01944   0.02004   0.02048   0.02154   0.02178
     Eigenvalues ---    0.02233   0.02243   0.02301   0.02419   0.02489
     Eigenvalues ---    0.02565   0.02616   0.03091   0.03221   0.03414
     Eigenvalues ---    0.03476   0.03605   0.03745   0.03892   0.04011
     Eigenvalues ---    0.04039   0.04112   0.04261   0.04342   0.04369
     Eigenvalues ---    0.04642   0.04753   0.04756   0.04887   0.05137
     Eigenvalues ---    0.05235   0.05306   0.05386   0.05389   0.05395
     Eigenvalues ---    0.05433   0.05450   0.05478   0.05483   0.05485
     Eigenvalues ---    0.05522   0.05530   0.05978   0.06372   0.06797
     Eigenvalues ---    0.06906   0.07283   0.07345   0.07492   0.07635
     Eigenvalues ---    0.07737   0.08363   0.08461   0.08763   0.09324
     Eigenvalues ---    0.09443   0.09551   0.09628   0.09710   0.09929
     Eigenvalues ---    0.09979   0.10257   0.10698   0.11074   0.11946
     Eigenvalues ---    0.12235   0.12323   0.12623   0.12860   0.12935
     Eigenvalues ---    0.13194   0.13383   0.13667   0.14860   0.14948
     Eigenvalues ---    0.15776   0.15887   0.15908   0.15951   0.15965
     Eigenvalues ---    0.15977   0.15990   0.15996   0.15996   0.15999
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16004
     Eigenvalues ---    0.16006   0.16008   0.16012   0.16015   0.16018
     Eigenvalues ---    0.16025   0.16040   0.16051   0.16077   0.16103
     Eigenvalues ---    0.16157   0.16298   0.16385   0.16881   0.18295
     Eigenvalues ---    0.20182   0.21158   0.21704   0.21727   0.21969
     Eigenvalues ---    0.22082   0.22216   0.22551   0.22877   0.22917
     Eigenvalues ---    0.23135   0.23211   0.23644   0.24047   0.24486
     Eigenvalues ---    0.24782   0.24917   0.25107   0.25214   0.25478
     Eigenvalues ---    0.25661   0.27222   0.27896   0.28046   0.28191
     Eigenvalues ---    0.28256   0.28281   0.28349   0.28611   0.29790
     Eigenvalues ---    0.29962   0.30762   0.30909   0.31729   0.31948
     Eigenvalues ---    0.33529   0.33602   0.33615   0.33626   0.33634
     Eigenvalues ---    0.33638   0.33645   0.33709   0.33757   0.33863
     Eigenvalues ---    0.33903   0.33934   0.33953   0.33955   0.33980
     Eigenvalues ---    0.33992   0.34013   0.34026   0.34041   0.34051
     Eigenvalues ---    0.34076   0.34106   0.34119   0.34155   0.34177
     Eigenvalues ---    0.34183   0.34200   0.34250   0.34275   0.34281
     Eigenvalues ---    0.34317   0.34418   0.35140   0.35467   0.36276
     Eigenvalues ---    0.36330   0.36389   0.36569   0.39502   0.39631
     Eigenvalues ---    0.42506   0.42639   0.43622   0.45298   0.45430
     Eigenvalues ---    0.45494   0.45609   0.45620   0.45796   0.45926
     Eigenvalues ---    0.49255   0.49332   0.49582   0.49842   0.52430
     Eigenvalues ---    0.53132   0.55198   0.55213   0.55531   0.58930
     Eigenvalues ---    0.72695   0.74524   0.75689   0.805421000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    48   47   46   45   44
 RFO step:  Lambda=-4.40653297D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.38239    0.04506   -0.61344    0.09093    0.09506
 Iteration  1 RMS(Cart)=  0.00161297 RMS(Int)=  0.00000068
 Iteration  2 RMS(Cart)=  0.00000151 RMS(Int)=  0.00000012
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000012
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00000   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296  -0.00001   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00000   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00000   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00000   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00002   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00001   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00000   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00000   0.00000   0.00000   0.00000   4.71564
    R1        2.91589   0.00000  -0.00002   0.00001  -0.00001   2.91587
    R2        2.07324   0.00000   0.00000   0.00000   0.00001   2.07325
    R3        2.07894   0.00000   0.00000   0.00000   0.00000   2.07893
    R4        2.07372   0.00000   0.00000   0.00000   0.00000   2.07372
    R5        2.91209   0.00000   0.00001   0.00000   0.00002   2.91211
    R6        2.07735   0.00000   0.00000  -0.00001   0.00000   2.07734
    R7        2.07340   0.00000   0.00000   0.00000   0.00000   2.07340
    R8        2.88171  -0.00001   0.00002  -0.00001   0.00000   2.88172
    R9        2.07578   0.00000   0.00001  -0.00001   0.00000   2.07577
   R10        2.08027   0.00000   0.00000   0.00001   0.00001   2.08027
   R11        2.37396   0.00001   0.00002   0.00002   0.00003   2.37399
   R12        2.56440   0.00000  -0.00001   0.00000  -0.00001   2.56439
   R13        5.87424   0.00000   0.00050  -0.00377  -0.00327   5.87097
   R14        2.05542   0.00001  -0.00006   0.00019   0.00013   2.05555
   R15        2.91885  -0.00001  -0.00001   0.00000  -0.00002   2.91883
   R16        2.07127   0.00000  -0.00001   0.00000   0.00000   2.07127
   R17        2.07101   0.00000   0.00000  -0.00001   0.00000   2.07101
   R18        2.07301   0.00000   0.00000   0.00001   0.00001   2.07302
   R19        2.84391   0.00000  -0.00002   0.00000  -0.00002   2.84389
   R20        2.08048   0.00000   0.00001   0.00000   0.00000   2.08049
   R21        2.08031   0.00000   0.00001   0.00000   0.00001   2.08032
   R22        2.61745   0.00000   0.00003  -0.00001   0.00002   2.61747
   R23        2.66096  -0.00001  -0.00007   0.00000  -0.00007   2.66089
   R24        2.65247   0.00002  -0.00004   0.00002  -0.00002   2.65245
   R25        2.03709   0.00000  -0.00002  -0.00001  -0.00003   2.03706
   R26        2.59728   0.00000   0.00003   0.00000   0.00003   2.59731
   R27        1.91266   0.00000   0.00000   0.00000   0.00000   1.91267
   R28        2.53026   0.00000   0.00001   0.00000   0.00001   2.53027
   R29        2.03651   0.00000   0.00000   0.00000   0.00000   2.03650
   R30        3.86963   0.00002  -0.00019  -0.00010  -0.00029   3.86934
   R31        2.91572   0.00000   0.00003  -0.00001   0.00003   2.91574
   R32        2.07280   0.00000  -0.00001   0.00000   0.00000   2.07280
   R33        2.07266   0.00000   0.00000   0.00000   0.00000   2.07266
   R34        2.07008   0.00000   0.00000   0.00000   0.00000   2.07008
   R35        2.84561   0.00000   0.00000   0.00000   0.00000   2.84562
   R36        2.07976   0.00000   0.00000   0.00000   0.00000   2.07976
   R37        2.07983   0.00000   0.00000   0.00000   0.00000   2.07983
   R38        2.61986   0.00000   0.00001   0.00000   0.00001   2.61987
   R39        2.65655  -0.00001  -0.00003  -0.00001  -0.00004   2.65651
   R40        2.64425   0.00001  -0.00002   0.00001  -0.00001   2.64424
   R41        2.03337   0.00000  -0.00001   0.00000  -0.00001   2.03336
   R42        2.59597   0.00000   0.00001   0.00000   0.00001   2.59598
   R43        1.91282   0.00000   0.00000   0.00000   0.00000   1.91282
   R44        2.52746   0.00000   0.00000   0.00000   0.00000   2.52746
   R45        2.03528   0.00000   0.00000   0.00000  -0.00001   2.03527
   R46        3.78093  -0.00001  -0.00021  -0.00004  -0.00025   3.78068
   R47        1.84940   0.00000  -0.00001   0.00002   0.00001   1.84941
   R48        2.62796  -0.00001   0.00018  -0.00037  -0.00019   2.62777
   R49        3.63047   0.00001   0.00000   0.00013   0.00013   3.63060
   R50        2.38800   0.00000   0.00001  -0.00003  -0.00002   2.38798
   R51        2.59810   0.00002   0.00005   0.00004   0.00009   2.59819
   R52        2.86929   0.00000  -0.00002   0.00001   0.00000   2.86928
   R53        4.80504   0.00000   0.00033   0.00200   0.00233   4.80737
   R54        2.76234  -0.00001   0.00000  -0.00001  -0.00001   2.76233
   R55        1.91390   0.00000   0.00000   0.00000   0.00000   1.91391
   R56        2.89790   0.00001  -0.00001  -0.00002  -0.00004   2.89786
   R57        2.07312   0.00000   0.00000   0.00001   0.00001   2.07313
   R58        2.07146   0.00000   0.00000   0.00001   0.00000   2.07146
   R59        2.42267   0.00001   0.00000   0.00006   0.00006   2.42273
   R60        2.54941  -0.00003  -0.00002  -0.00005  -0.00006   2.54935
   R61        4.46392   0.00000  -0.00061  -0.00130  -0.00191   4.46202
   R62        1.91633   0.00000   0.00000   0.00000   0.00000   1.91633
   R63        2.78973   0.00001   0.00002   0.00001   0.00003   2.78976
   R64        2.06618   0.00000  -0.00001   0.00000  -0.00001   2.06617
   R65        2.06947   0.00000   0.00000   0.00001   0.00001   2.06948
   R66        2.07075   0.00000   0.00001  -0.00001   0.00000   2.07075
   R67        2.07149   0.00000   0.00002   0.00001   0.00003   2.07151
   R68        2.06935   0.00000  -0.00002  -0.00001  -0.00002   2.06933
   R69        2.06936   0.00000   0.00000   0.00000   0.00001   2.06936
   R70        2.08148   0.00000  -0.00001   0.00000  -0.00002   2.08146
   R71        2.07512   0.00000   0.00000   0.00000   0.00000   2.07512
   R72        2.92586   0.00000   0.00012   0.00001   0.00014   2.92600
   R73        2.91664   0.00000  -0.00003   0.00000  -0.00003   2.91661
   R74        2.07940  -0.00001  -0.00003  -0.00001  -0.00004   2.07936
   R75        2.06891   0.00000  -0.00002   0.00000  -0.00003   2.06889
   R76        2.88170  -0.00001   0.00001   0.00000   0.00002   2.88171
   R77        2.39910   0.00000   0.00001  -0.00002  -0.00001   2.39909
   R78        4.20589   0.00004   0.00024   0.00051   0.00075   4.20664
   R79        2.57544   0.00001   0.00000   0.00002   0.00002   2.57546
   R80        1.90934   0.00000   0.00000   0.00000   0.00000   1.90934
   R81        1.93276   0.00001   0.00002  -0.00003  -0.00001   1.93275
   R82        2.07456   0.00000  -0.00001   0.00000  -0.00002   2.07454
   R83        2.07297   0.00000   0.00001   0.00000   0.00001   2.07298
   R84        2.07561   0.00000   0.00001   0.00000   0.00001   2.07562
    A1        1.93131   0.00000   0.00001  -0.00001   0.00000   1.93131
    A2        1.93855   0.00000   0.00002  -0.00001   0.00001   1.93857
    A3        1.93602   0.00001  -0.00001   0.00002   0.00002   1.93603
    A4        1.89579   0.00000  -0.00004   0.00000  -0.00004   1.89575
    A5        1.88204   0.00000   0.00001  -0.00001   0.00000   1.88203
    A6        1.87818   0.00000   0.00001   0.00000   0.00001   1.87819
    A7        1.97839  -0.00002   0.00002  -0.00005  -0.00003   1.97837
    A8        1.91037   0.00000   0.00001   0.00001   0.00001   1.91039
    A9        1.90720   0.00000   0.00000   0.00002   0.00002   1.90722
   A10        1.89388   0.00001  -0.00001   0.00002   0.00001   1.89390
   A11        1.90048   0.00001  -0.00002   0.00000  -0.00002   1.90047
   A12        1.87042   0.00000  -0.00001   0.00001   0.00000   1.87042
   A13        1.99443   0.00000   0.00001  -0.00004  -0.00003   1.99440
   A14        1.94356   0.00000   0.00000   0.00002   0.00002   1.94358
   A15        1.92407   0.00001   0.00000  -0.00001   0.00000   1.92407
   A16        1.88802   0.00000   0.00000   0.00002   0.00002   1.88803
   A17        1.85740   0.00000  -0.00001  -0.00001  -0.00002   1.85738
   A18        1.84877   0.00000   0.00000   0.00002   0.00002   1.84879
   A19        2.16642   0.00001  -0.00003  -0.00002  -0.00004   2.16638
   A20        1.97449   0.00000  -0.00002   0.00006   0.00004   1.97453
   A21        2.14193   0.00000   0.00005  -0.00004   0.00001   2.14193
   A22        1.60488   0.00000  -0.00019   0.00051   0.00032   1.60520
   A23        1.99053   0.00000   0.00016  -0.00017  -0.00001   1.99051
   A24        1.94418   0.00001   0.00006   0.00000   0.00006   1.94423
   A25        1.92186   0.00000  -0.00003   0.00000  -0.00002   1.92184
   A26        1.93723   0.00000   0.00000   0.00001   0.00000   1.93723
   A27        1.89107   0.00000   0.00003   0.00002   0.00005   1.89111
   A28        1.88271  -0.00001  -0.00004  -0.00001  -0.00005   1.88266
   A29        1.88497   0.00000  -0.00002  -0.00002  -0.00004   1.88493
   A30        1.95912   0.00001  -0.00002   0.00001  -0.00001   1.95912
   A31        1.90498   0.00000   0.00002   0.00002   0.00004   1.90502
   A32        1.91149   0.00000  -0.00002  -0.00001  -0.00003   1.91146
   A33        1.90844  -0.00001  -0.00001  -0.00002  -0.00003   1.90841
   A34        1.91881   0.00000   0.00005  -0.00001   0.00004   1.91886
   A35        1.85821   0.00000  -0.00002   0.00000  -0.00002   1.85818
   A36        2.29554   0.00000  -0.00015   0.00002  -0.00013   2.29541
   A37        2.15375  -0.00001   0.00015  -0.00002   0.00013   2.15388
   A38        1.83332   0.00001   0.00000   0.00000   0.00000   1.83332
   A39        1.90591  -0.00001   0.00000   0.00000   0.00000   1.90591
   A40        2.25584   0.00000  -0.00002   0.00001  -0.00002   2.25583
   A41        2.11969   0.00001   0.00004  -0.00001   0.00003   2.11972
   A42        1.90092   0.00000   0.00001   0.00001   0.00002   1.90094
   A43        2.18936   0.00000   0.00004   0.00001   0.00005   2.18941
   A44        2.19271   0.00000  -0.00006  -0.00002  -0.00008   2.19264
   A45        1.90664   0.00000  -0.00002  -0.00001  -0.00003   1.90661
   A46        2.18845   0.00000   0.00001   0.00003   0.00004   2.18849
   A47        2.18751   0.00000   0.00001  -0.00002  -0.00001   2.18750
   A48        1.87793   0.00000   0.00000   0.00000   0.00000   1.87794
   A49        2.12141  -0.00002  -0.00008  -0.00001  -0.00009   2.12132
   A50        2.27119   0.00002  -0.00002  -0.00005  -0.00007   2.27112
   A51        1.94083   0.00000  -0.00003   0.00000  -0.00003   1.94080
   A52        1.94131   0.00000  -0.00001   0.00001  -0.00001   1.94130
   A53        1.92312   0.00000  -0.00001   0.00000  -0.00001   1.92311
   A54        1.89063   0.00000   0.00002  -0.00001   0.00002   1.89065
   A55        1.88411   0.00000   0.00002   0.00001   0.00003   1.88414
   A56        1.88182   0.00000   0.00001  -0.00001   0.00000   1.88182
   A57        1.97271   0.00001  -0.00002   0.00001  -0.00001   1.97271
   A58        1.90428   0.00000   0.00000   0.00000   0.00000   1.90428
   A59        1.90506   0.00000   0.00000   0.00000   0.00000   1.90506
   A60        1.91100   0.00000   0.00001  -0.00001   0.00000   1.91100
   A61        1.91035   0.00000   0.00001  -0.00001   0.00001   1.91036
   A62        1.85684   0.00000   0.00000   0.00000   0.00000   1.85683
   A63        2.31505   0.00001  -0.00008   0.00002  -0.00006   2.31499
   A64        2.13964  -0.00001   0.00007  -0.00002   0.00005   2.13970
   A65        1.82848   0.00000   0.00001   0.00000   0.00001   1.82849
   A66        1.91220   0.00000  -0.00002   0.00001  -0.00001   1.91219
   A67        2.25377   0.00000   0.00000  -0.00001   0.00000   2.25377
   A68        2.11712   0.00000   0.00002   0.00000   0.00001   2.11713
   A69        1.90086   0.00000   0.00001   0.00000   0.00001   1.90087
   A70        2.18933   0.00000   0.00002   0.00001   0.00003   2.18937
   A71        2.19291  -0.00001  -0.00003  -0.00001  -0.00004   2.19288
   A72        1.91026   0.00000  -0.00003   0.00002  -0.00001   1.91025
   A73        2.18851   0.00000  -0.00001  -0.00001  -0.00002   2.18849
   A74        2.18434   0.00000   0.00004  -0.00001   0.00003   2.18437
   A75        1.87297  -0.00001   0.00003  -0.00002   0.00001   1.87298
   A76        2.20150  -0.00002  -0.00009  -0.00001  -0.00010   2.20139
   A77        2.20788   0.00002   0.00006   0.00003   0.00009   2.20797
   A78        1.87325   0.00000  -0.00018  -0.00038  -0.00057   1.87268
   A79        1.93874  -0.00002   0.00013  -0.00008   0.00005   1.93879
   A80        2.02474   0.00001  -0.00025  -0.00004  -0.00030   2.02444
   A81        1.61999   0.00000   0.00019   0.00113   0.00131   1.62130
   A82        2.12149   0.00001   0.00000   0.00001   0.00001   2.12150
   A83        2.12673   0.00000   0.00001   0.00003   0.00004   2.12677
   A84        2.03492  -0.00001  -0.00002  -0.00004  -0.00005   2.03487
   A85        2.19034  -0.00001  -0.00004  -0.00059  -0.00063   2.18972
   A86        2.13291  -0.00001  -0.00004   0.00001  -0.00002   2.13289
   A87        2.07574   0.00000   0.00000  -0.00004  -0.00004   2.07570
   A88        2.07221   0.00001   0.00003   0.00001   0.00004   2.07225
   A89        1.99902   0.00001   0.00007   0.00000   0.00006   1.99908
   A90        1.89939   0.00000  -0.00006   0.00001  -0.00005   1.89933
   A91        1.90554   0.00000   0.00005   0.00003   0.00008   1.90562
   A92        1.81759  -0.00001  -0.00012  -0.00004  -0.00017   1.81743
   A93        1.93627   0.00000   0.00002   0.00001   0.00002   1.93629
   A94        1.90226   0.00000   0.00004   0.00000   0.00004   1.90230
   A95        2.11474  -0.00001  -0.00004  -0.00006  -0.00010   2.11465
   A96        2.02332   0.00000   0.00005   0.00007   0.00012   2.02344
   A97        2.14395   0.00001  -0.00002  -0.00001  -0.00003   2.14391
   A98        1.98548   0.00000   0.00016   0.00026   0.00042   1.98590
   A99        2.05975  -0.00001  -0.00003   0.00000  -0.00003   2.05972
   A100       2.16419   0.00001   0.00000   0.00001   0.00001   2.16421
   A101       2.04816   0.00000   0.00002   0.00001   0.00003   2.04819
   A102       1.89431   0.00000   0.00000  -0.00001  -0.00001   1.89430
   A103       1.92218   0.00000  -0.00001   0.00002   0.00002   1.92219
   A104       1.92202   0.00000   0.00000  -0.00004  -0.00004   1.92198
   A105       1.89501   0.00000  -0.00001   0.00001   0.00000   1.89501
   A106       1.90748   0.00000   0.00006  -0.00002   0.00004   1.90752
   A107       1.92235   0.00000  -0.00004   0.00004  -0.00001   1.92234
   A108       1.90262   0.00000  -0.00003  -0.00001  -0.00004   1.90258
   A109       1.90566   0.00000   0.00007   0.00001   0.00008   1.90574
   A110       1.97841   0.00000  -0.00002   0.00000  -0.00002   1.97839
   A111       1.87322   0.00000   0.00000   0.00001   0.00001   1.87323
   A112       1.89538   0.00000  -0.00004  -0.00002  -0.00006   1.89532
   A113       1.90568   0.00000   0.00002   0.00001   0.00003   1.90571
   A114       1.84238   0.00000   0.00007   0.00001   0.00008   1.84246
   A115       1.93295   0.00000  -0.00006  -0.00001  -0.00007   1.93287
   A116       1.91822   0.00000   0.00003  -0.00003   0.00000   1.91822
   A117       1.88019   0.00000  -0.00001   0.00002   0.00001   1.88020
   A118       1.90691   0.00000   0.00002   0.00002   0.00004   1.90695
   A119       1.97770   0.00000  -0.00003  -0.00002  -0.00005   1.97766
   A120       1.91877   0.00000  -0.00005  -0.00001  -0.00006   1.91871
   A121       1.92280   0.00000  -0.00005   0.00000  -0.00005   1.92274
   A122       2.02245  -0.00002  -0.00032  -0.00007  -0.00039   2.02206
   A123       1.86321   0.00000   0.00019   0.00005   0.00025   1.86345
   A124       1.87117   0.00001   0.00018   0.00007   0.00025   1.87142
   A125       1.85794   0.00001   0.00009  -0.00002   0.00006   1.85801
   A126       2.35479   0.00005  -0.00024  -0.00003  -0.00027   2.35452
   A127       2.10638  -0.00002   0.00008   0.00004   0.00012   2.10650
   A128       2.06823  -0.00001  -0.00016  -0.00003  -0.00019   2.06804
   A129       2.10832   0.00003   0.00009  -0.00001   0.00008   2.10840
   A130       2.11351  -0.00001  -0.00010   0.00000  -0.00011   2.11341
   A131       2.06633   0.00000   0.00006   0.00000   0.00006   2.06640
   A132       2.09886   0.00001   0.00005   0.00001   0.00007   2.09893
   A133       1.93121   0.00000   0.00003   0.00001   0.00004   1.93124
   A134       1.93570   0.00000  -0.00003   0.00001  -0.00003   1.93568
   A135       1.94572   0.00000   0.00002   0.00000   0.00002   1.94574
   A136       1.88250   0.00000  -0.00002   0.00000  -0.00002   1.88248
   A137       1.88221   0.00000   0.00000  -0.00001  -0.00001   1.88220
   A138       1.88417   0.00000   0.00000   0.00000   0.00000   1.88417
   A139       1.72275  -0.00001  -0.00009  -0.00014  -0.00022   1.72253
   A140       1.57963   0.00001  -0.00002  -0.00006  -0.00008   1.57955
   A141       1.51073  -0.00001  -0.00025  -0.00033  -0.00058   1.51016
   A142       1.66878  -0.00001   0.00010  -0.00018  -0.00009   1.66869
   A143       2.97096   0.00001   0.00011   0.00015   0.00026   2.97122
   A144       1.45080   0.00000   0.00011  -0.00011   0.00001   1.45081
   A145       1.55370   0.00001   0.00019   0.00014   0.00032   1.55402
   A146       1.53325   0.00001  -0.00004   0.00008   0.00004   1.53329
   A147       1.64476   0.00000  -0.00003   0.00003   0.00000   1.64476
   A148       1.42041   0.00000  -0.00008   0.00004  -0.00004   1.42037
   A149       1.64999  -0.00001  -0.00002   0.00008   0.00006   1.65005
   A150       1.49671   0.00001   0.00018   0.00030   0.00048   1.49719
   A151       1.62897   0.00000  -0.00003   0.00022   0.00019   1.62917
   A152       3.16769   0.00000   0.00006  -0.00047  -0.00041   3.16728
   A153       3.27645   0.00000   0.00010   0.00000   0.00010   3.27655
   A154       3.17951  -0.00001  -0.00015  -0.00051  -0.00066   3.17885
   A155       3.20871   0.00000   0.00030  -0.00009   0.00021   3.20892
   A156       3.29388   0.00000   0.00006   0.00005   0.00011   3.29399
   A157       3.29561  -0.00001  -0.00005   0.00011   0.00006   3.29567
    D1        1.07191   0.00000  -0.00008  -0.00006  -0.00014   1.07177
    D2       -3.09445   0.00000  -0.00007  -0.00006  -0.00013  -3.09458
    D3       -1.05110   0.00000  -0.00007  -0.00004  -0.00011  -1.05121
    D4       -1.03516   0.00000  -0.00005  -0.00005  -0.00010  -1.03526
    D5        1.08167   0.00000  -0.00004  -0.00005  -0.00009   1.08158
    D6        3.12502   0.00000  -0.00004  -0.00003  -0.00007   3.12495
    D7       -3.12318   0.00000  -0.00006  -0.00007  -0.00013  -3.12331
    D8       -1.00635   0.00000  -0.00005  -0.00006  -0.00012  -1.00647
    D9        1.03700   0.00000  -0.00006  -0.00004  -0.00010   1.03690
   D10       -1.23413   0.00000  -0.00007  -0.00005  -0.00013  -1.23426
   D11        0.91156   0.00000  -0.00007  -0.00004  -0.00012   0.91144
   D12        2.95835   0.00000  -0.00007  -0.00001  -0.00008   2.95827
   D13        2.92298   0.00000  -0.00009  -0.00005  -0.00014   2.92285
   D14       -1.21451   0.00000  -0.00009  -0.00004  -0.00013  -1.21464
   D15        0.83228   0.00000  -0.00009   0.00000  -0.00009   0.83219
   D16        0.89263   0.00000  -0.00007  -0.00007  -0.00014   0.89249
   D17        3.03832   0.00000  -0.00007  -0.00006  -0.00012   3.03819
   D18       -1.19807   0.00000  -0.00007  -0.00002  -0.00009  -1.19816
   D19       -0.27275   0.00000   0.00013  -0.00087  -0.00073  -0.27348
   D20        2.89637  -0.00001   0.00007  -0.00085  -0.00078   2.89559
   D21       -2.44827   0.00000   0.00013  -0.00088  -0.00075  -2.44901
   D22        0.72085  -0.00001   0.00007  -0.00086  -0.00079   0.72006
   D23        1.85495   0.00000   0.00014  -0.00091  -0.00077   1.85418
   D24       -1.25913   0.00000   0.00007  -0.00089  -0.00081  -1.25994
   D25       -2.83908   0.00000   0.00001  -0.00030  -0.00029  -2.83937
   D26        0.27243   0.00000   0.00007  -0.00032  -0.00024   0.27218
   D27        3.02164   0.00000   0.00009   0.00010   0.00019   3.02183
   D28       -0.09287  -0.00001   0.00003   0.00012   0.00015  -0.09272
   D29       -0.63900   0.00000  -0.00004   0.00103   0.00099  -0.63801
   D30       -0.52212   0.00001   0.00013   0.00133   0.00146  -0.52066
   D31        1.67247  -0.00001   0.00002   0.00073   0.00075   1.67322
   D32       -0.98931   0.00000   0.00014  -0.00001   0.00013  -0.98918
   D33        1.12941   0.00000   0.00013  -0.00001   0.00011   1.12952
   D34       -3.12576   0.00000   0.00010   0.00000   0.00009  -3.12567
   D35       -3.08782   0.00000   0.00008  -0.00004   0.00005  -3.08777
   D36       -0.96910   0.00000   0.00007  -0.00004   0.00003  -0.96906
   D37        1.05892   0.00000   0.00004  -0.00003   0.00002   1.05893
   D38        1.10898   0.00000   0.00013  -0.00002   0.00011   1.10908
   D39       -3.05549   0.00000   0.00012  -0.00002   0.00009  -3.05540
   D40       -1.02748   0.00000   0.00009  -0.00001   0.00007  -1.02740
   D41        0.07784   0.00000  -0.00055  -0.00108  -0.00163   0.07622
   D42       -3.10565   0.00000  -0.00076  -0.00099  -0.00174  -3.10740
   D43       -2.03889  -0.00001  -0.00056  -0.00110  -0.00166  -2.04055
   D44        1.06080  -0.00001  -0.00076  -0.00101  -0.00177   1.05903
   D45        2.21014   0.00000  -0.00055  -0.00108  -0.00164   2.20850
   D46       -0.97336   0.00000  -0.00076  -0.00100  -0.00175  -0.97511
   D47        3.10349  -0.00001  -0.00008  -0.00002  -0.00010   3.10339
   D48        0.02556   0.00000  -0.00032   0.00002  -0.00030   0.02526
   D49       -0.00188   0.00000   0.00009  -0.00010   0.00000  -0.00188
   D50       -3.07981   0.00000  -0.00015  -0.00005  -0.00020  -3.08002
   D51       -3.10182   0.00001   0.00015   0.00003   0.00018  -3.10164
   D52        0.01933   0.00000   0.00012   0.00002   0.00014   0.01947
   D53        0.00729   0.00001  -0.00001   0.00010   0.00009   0.00738
   D54        3.12844   0.00000  -0.00004   0.00009   0.00005   3.12849
   D55       -0.00430   0.00000  -0.00014   0.00006  -0.00008  -0.00438
   D56       -2.99185   0.00000   0.00049   0.00039   0.00088  -2.99097
   D57        3.07952   0.00000   0.00008   0.00002   0.00010   3.07961
   D58        0.09197   0.00000   0.00070   0.00036   0.00106   0.09302
   D59       -0.01030  -0.00001  -0.00008  -0.00007  -0.00014  -0.01045
   D60        3.09596  -0.00001  -0.00014  -0.00011  -0.00025   3.09571
   D61       -3.13140   0.00000  -0.00005  -0.00005  -0.00010  -3.13151
   D62       -0.02514   0.00000  -0.00011  -0.00009  -0.00021  -0.02535
   D63        0.00893   0.00000   0.00013   0.00001   0.00014   0.00906
   D64        2.97866   0.00000  -0.00058  -0.00036  -0.00094   2.97772
   D65       -3.09736   0.00000   0.00020   0.00004   0.00024  -3.09712
   D66       -0.12763  -0.00001  -0.00051  -0.00032  -0.00083  -0.12846
   D67       -2.16223  -0.00001   0.00000   0.00042   0.00042  -2.16181
   D68        1.03670  -0.00001  -0.00005   0.00054   0.00049   1.03719
   D69        2.68107  -0.00001  -0.00008   0.00057   0.00049   2.68156
   D70       -0.61454   0.00000  -0.00003   0.00046   0.00043  -0.61411
   D71        1.17184   0.00000   0.00079   0.00083   0.00162   1.17345
   D72       -1.91242   0.00000   0.00073   0.00095   0.00168  -1.91074
   D73       -0.26805   0.00000   0.00070   0.00098   0.00168  -0.26637
   D74        2.71952   0.00000   0.00075   0.00087   0.00163   2.72115
   D75       -1.05302   0.00000   0.00013   0.00009   0.00023  -1.05279
   D76        3.09964   0.00000   0.00013   0.00010   0.00023   3.09987
   D77        1.07724   0.00000   0.00014   0.00010   0.00023   1.07747
   D78        1.05583   0.00000   0.00014   0.00009   0.00022   1.05605
   D79       -1.07470   0.00000   0.00013   0.00009   0.00023  -1.07447
   D80       -3.09710   0.00000   0.00014   0.00009   0.00023  -3.09687
   D81       -3.14147   0.00000   0.00013   0.00008   0.00021  -3.14125
   D82        1.01119   0.00000   0.00013   0.00008   0.00022   1.01141
   D83       -1.01121   0.00000   0.00014   0.00008   0.00022  -1.01099
   D84       -0.08057   0.00000  -0.00050  -0.00058  -0.00108  -0.08165
   D85        3.06694   0.00000  -0.00041  -0.00052  -0.00093   3.06601
   D86        2.04619   0.00000  -0.00051  -0.00058  -0.00109   2.04510
   D87       -1.08949   0.00000  -0.00041  -0.00052  -0.00093  -1.09043
   D88       -2.20786   0.00000  -0.00050  -0.00058  -0.00108  -2.20894
   D89        0.93965   0.00000  -0.00040  -0.00053  -0.00093   0.93872
   D90       -3.13781   0.00000   0.00005   0.00005   0.00010  -3.13771
   D91       -0.01090   0.00000   0.00015   0.00004   0.00019  -0.01072
   D92       -0.00137   0.00000  -0.00003   0.00000  -0.00003  -0.00141
   D93        3.12553   0.00000   0.00006  -0.00001   0.00005   3.12559
   D94        3.13636   0.00000  -0.00002  -0.00005  -0.00007   3.13628
   D95        0.00755   0.00000  -0.00029  -0.00019  -0.00047   0.00708
   D96       -0.00074   0.00000   0.00005  -0.00001   0.00004  -0.00069
   D97       -3.12954   0.00000  -0.00021  -0.00014  -0.00036  -3.12990
   D98        0.00303   0.00000   0.00000   0.00001   0.00001   0.00304
   D99        3.10283   0.00000  -0.00018  -0.00001  -0.00019   3.10264
   D100      -3.12523   0.00000  -0.00009   0.00002  -0.00007  -3.12530
   D101      -0.02543   0.00000  -0.00027   0.00000  -0.00027  -0.02570
   D102       0.00268   0.00000  -0.00005   0.00001  -0.00004   0.00264
   D103      -3.12580   0.00000  -0.00005  -0.00003  -0.00008  -3.12588
   D104       3.13145   0.00000   0.00021   0.00015   0.00036   3.13182
   D105       0.00297   0.00000   0.00021   0.00011   0.00032   0.00330
   D106      -0.00347   0.00000   0.00004  -0.00001   0.00002  -0.00345
   D107      -3.10308   0.00000   0.00022   0.00001   0.00023  -3.10285
   D108       3.12504   0.00000   0.00003   0.00002   0.00006   3.12510
   D109       0.02544   0.00000   0.00022   0.00005   0.00026   0.02571
   D110       0.33985   0.00000  -0.00010  -0.00008  -0.00018   0.33966
   D111       3.13721   0.00000  -0.00002  -0.00112  -0.00114   3.13607
   D112       1.83092  -0.00001  -0.00033  -0.00041  -0.00074   1.83018
   D113      -2.95404   0.00000  -0.00017  -0.00013  -0.00029  -2.95433
   D114      -1.32437   0.00000  -0.00020   0.00009  -0.00011  -1.32448
   D115      -2.85139   0.00000  -0.00032  -0.00010  -0.00042  -2.85182
   D116      -0.05403   0.00000  -0.00023  -0.00115  -0.00138  -0.05541
   D117      -1.36031  -0.00001  -0.00054  -0.00044  -0.00098  -1.36130
   D118       0.13791   0.00000  -0.00038  -0.00015  -0.00053   0.13738
   D119       1.76758   0.00001  -0.00042   0.00006  -0.00035   1.76723
   D120       0.38793   0.00000  -0.00019  -0.00052  -0.00071   0.38722
   D121      -1.84222   0.00000   0.00018  -0.00012   0.00005  -1.84217
   D122       0.22667  -0.00001  -0.00031  -0.00130  -0.00161   0.22506
   D123      -2.57480  -0.00001  -0.00039  -0.00026  -0.00066  -2.57546
   D124      -1.28454   0.00000  -0.00006  -0.00097  -0.00103  -1.28557
   D125      -2.76894  -0.00001  -0.00025  -0.00127  -0.00152  -2.77045
   D126       1.89647  -0.00001  -0.00022  -0.00149  -0.00170   1.89477
   D127      -1.91849   0.00000   0.00002  -0.00068  -0.00065  -1.91914
   D128       1.56322   0.00000  -0.00006   0.00036   0.00030   1.56352
   D129       2.85348   0.00001   0.00027  -0.00035  -0.00007   2.85341
   D130       1.36909   0.00000   0.00009  -0.00065  -0.00056   1.36853
   D131      -0.24869   0.00000   0.00012  -0.00086  -0.00075  -0.24944
   D132       0.88247   0.00000  -0.00048  -0.00042  -0.00090   0.88157
   D133      -2.26940   0.00000  -0.00055  -0.00043  -0.00098  -2.27037
   D134       0.10309   0.00000   0.00042   0.00017   0.00060   0.10368
   D135      -3.11274   0.00000   0.00031   0.00000   0.00031  -3.11243
   D136      -3.02875   0.00000   0.00049   0.00018   0.00067  -3.02808
   D137       0.03861   0.00000   0.00037   0.00001   0.00038   0.03899
   D138      -1.11678   0.00000  -0.00097  -0.00080  -0.00177  -1.11855
   D139       0.92464   0.00000  -0.00095  -0.00079  -0.00174   0.92290
   D140       3.05321   0.00000  -0.00089  -0.00076  -0.00165   3.05156
   D141       2.01502  -0.00001  -0.00104  -0.00080  -0.00184   2.01318
   D142      -2.22674   0.00000  -0.00102  -0.00079  -0.00181  -2.22855
   D143      -0.09818   0.00000  -0.00096  -0.00077  -0.00172  -0.09990
   D144       3.06412   0.00000   0.00019   0.00014   0.00034   3.06446
   D145       1.33264   0.00001   0.00026   0.00023   0.00049   1.33312
   D146      -1.64385   0.00000   0.00016   0.00005   0.00022  -1.64364
   D147      -0.22984   0.00000   0.00010   0.00012   0.00022  -0.22962
   D148      -1.61786  -0.00001  -0.00038  -0.00075  -0.00113  -1.61899
   D149       0.40782  -0.00001  -0.00054  -0.00080  -0.00134   0.40648
   D150       2.48227  -0.00001  -0.00050  -0.00078  -0.00128   2.48099
   D151       1.59782   0.00000  -0.00027  -0.00058  -0.00085   1.59698
   D152      -2.65968  -0.00001  -0.00043  -0.00063  -0.00105  -2.66073
   D153      -0.58523   0.00000  -0.00038  -0.00061  -0.00099  -0.58623
   D154       0.74273  -0.00001   0.00036   0.00084   0.00119   0.74393
   D155      -2.44948  -0.00001   0.00024   0.00071   0.00095  -2.44853
   D156      -1.32966   0.00000   0.00048   0.00086   0.00134  -1.32832
   D157       1.76132   0.00000   0.00036   0.00074   0.00109   1.76241
   D158       2.90953   0.00000   0.00049   0.00088   0.00137   2.91091
   D159      -0.28268   0.00000   0.00037   0.00076   0.00113  -0.28155
   D160       0.95435   0.00000  -0.00033  -0.00057  -0.00090   0.95345
   D161      -2.13305   0.00001  -0.00020  -0.00044  -0.00064  -2.13370
   D162       0.02725   0.00000   0.00017   0.00023   0.00041   0.02766
   D163      -2.95039   0.00000   0.00021   0.00013   0.00034  -2.95005
   D164       3.11729   0.00000   0.00005   0.00011   0.00016   3.11745
   D165       0.13965   0.00000   0.00009   0.00001   0.00009   0.13974
   D166      -2.56151   0.00000   0.00011   0.00041   0.00052  -2.56099
   D167       0.54732   0.00000   0.00015   0.00027   0.00042   0.54774
   D168      -1.10978   0.00000   0.00021   0.00029   0.00050  -1.10928
   D169       2.18950  -0.00001   0.00013   0.00033   0.00046   2.18996
   D170      -3.06672   0.00000   0.00008  -0.00061  -0.00053  -3.06725
   D171      -0.99439   0.00000   0.00006  -0.00059  -0.00053  -0.99491
   D172       1.12905   0.00000   0.00001  -0.00056  -0.00055   1.12850
   D173       0.23782   0.00000   0.00012  -0.00071  -0.00059   0.23724
   D174       2.31015   0.00000   0.00010  -0.00069  -0.00059   2.30957
   D175      -1.84959   0.00000   0.00005  -0.00065  -0.00061  -1.85020
   D176       1.06890   0.00000  -0.00033  -0.00030  -0.00063   1.06827
   D177       3.11758   0.00000  -0.00015  -0.00024  -0.00040   3.11719
   D178      -1.05553   0.00000  -0.00030  -0.00033  -0.00063  -1.05616
   D179      -0.93784   0.00000  -0.00037  -0.00033  -0.00070  -0.93854
   D180       1.11084   0.00000  -0.00019  -0.00027  -0.00046   1.11038
   D181      -3.06227   0.00000  -0.00034  -0.00035  -0.00070  -3.06297
   D182      -3.04941   0.00000  -0.00037  -0.00036  -0.00073  -3.05014
   D183      -1.00073   0.00000  -0.00019  -0.00030  -0.00049  -1.00123
   D184       1.10934   0.00000  -0.00034  -0.00039  -0.00073   1.10861
   D185      -3.07513   0.00000   0.00020   0.00010   0.00030  -3.07483
   D186      -0.98672   0.00000   0.00017   0.00011   0.00028  -0.98645
   D187       1.11342   0.00000   0.00016   0.00011   0.00027   1.11369
   D188      -1.06125   0.00000   0.00031   0.00011   0.00042  -1.06084
   D189       1.02715   0.00000   0.00028   0.00012   0.00040   1.02755
   D190       3.12730   0.00000   0.00027   0.00012   0.00039   3.12769
   D191       1.03518   0.00000   0.00028   0.00015   0.00043   1.03561
   D192       3.12359   0.00000   0.00025   0.00016   0.00041   3.12400
   D193      -1.05945   0.00000   0.00025   0.00016   0.00041  -1.05905
   D194      -2.41766   0.00001   0.00213   0.00062   0.00275  -2.41492
   D195       0.74788   0.00000   0.00191   0.00044   0.00235   0.75023
   D196       1.71592   0.00001   0.00226   0.00063   0.00290   1.71882
   D197      -1.40172   0.00000   0.00205   0.00045   0.00250  -1.39922
   D198      -0.27308   0.00000   0.00192   0.00055   0.00247  -0.27061
   D199       2.89246  -0.00001   0.00170   0.00037   0.00207   2.89453
   D200       3.10914  -0.00001  -0.00040   0.00010  -0.00030   3.10884
   D201      -0.05695   0.00000  -0.00018   0.00028   0.00010  -0.05685
   D202      -3.05208   0.00000   0.00008  -0.00040  -0.00033  -3.05241
   D203      -1.33222  -0.00001  -0.00002  -0.00052  -0.00054  -1.33276
   D204       1.64360   0.00000   0.00009  -0.00033  -0.00025   1.64336
   D205       0.21925   0.00000   0.00017  -0.00039  -0.00022   0.21903
   D206      -0.01448   0.00000   0.00008   0.00005   0.00013  -0.01436
   D207       3.02570   0.00001   0.00023   0.00020   0.00044   3.02614
   D208      -3.13210  -0.00001  -0.00014  -0.00013  -0.00027  -3.13237
   D209      -0.09192   0.00000   0.00002   0.00002   0.00004  -0.09188
         Item               Value     Threshold  Converged?
 Maximum Force            0.000055     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.006653     0.001800     NO 
 RMS     Displacement     0.001613     0.001200     NO 
 Predicted change in Energy=-1.688146D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.939844    0.886062    1.049659
      2          6           0       -6.212374   -0.176131   -0.035865
      3          6           0       -5.152183   -1.293753   -0.076700
      4          6           0       -3.793117   -0.849443   -0.606763
      5          8           0       -3.598365    0.217645   -1.240474
      6          8           0       -2.804340   -1.744177   -0.355254
      7          6           0       -3.114323    3.774861   -2.610173
      8          6           0       -1.775376    3.853908   -3.376136
      9          6           0       -0.738468    2.922423   -2.808730
     10          6           0       -0.807474    1.978088   -1.797795
     11          7           0        0.577346    2.833988   -3.302202
     12          6           0        1.250309    1.859580   -2.604548
     13          7           0        0.433667    1.332594   -1.683572
     14          6           0        3.939625    4.317995    1.672664
     15          6           0        4.344824    2.968927    2.302353
     16          6           0        3.575502    1.802312    1.741376
     17          6           0        2.526925    1.715742    0.838591
     18          7           0        3.844426    0.471771    2.106774
     19          6           0        2.978040   -0.357675    1.437047
     20          7           0        2.171825    0.374078    0.660266
     21          1           0       -4.982834    1.390189    0.866221
     22          1           0       -5.910567    0.430300    2.050506
     23          1           0       -6.726762    1.650870    1.055983
     24          1           0       -7.196118   -0.634455    0.139093
     25          1           0       -6.252363    0.311576   -1.017894
     26          1           0       -5.003521   -1.740614    0.915677
     27          1           0       -5.488084   -2.113658   -0.729968
     28          1           0       -3.507423    2.751802   -2.596581
     29          1           0       -3.858789    4.424310   -3.084566
     30          1           0       -2.992217    4.102374   -1.570353
     31          1           0       -1.949398    3.604784   -4.434313
     32          1           0       -1.401086    4.889002   -3.356732
     33          1           0       -1.651662    1.684584   -1.195127
     34          1           0        0.958128    3.385674   -4.060538
     35          1           0        2.263632    1.544534   -2.792427
     36          1           0        4.117538    4.319889    0.590312
     37          1           0        2.879051    4.535585    1.848200
     38          1           0        4.526123    5.131864    2.112687
     39          1           0        4.192941    3.019519    3.391209
     40          1           0        5.422154    2.806698    2.146291
     41          1           0        2.005827    2.504934    0.325339
     42          1           0        4.553814    0.175885    2.765418
     43          1           0        2.942840   -1.429995    1.531182
     44          8           0       -0.654198   -1.261661   -1.486312
     45          1           0       -0.867479   -0.796298   -2.320421
     46          1           0       -1.855167   -1.500180   -0.827200
     47          6           0        3.355002   -1.953731   -1.879484
     48          8           0        2.584684   -0.964976   -2.040164
     49          7           0        2.865277   -3.215385   -1.637087
     50          6           0        1.435472   -3.516858   -1.676015
     51          6           0        0.725522   -3.412772   -0.320763
     52          8           0        0.968394   -2.443654    0.482656
     53          7           0       -0.200134   -4.360324   -0.065302
     54          1           0        0.932616   -2.767683   -2.300029
     55          1           0        1.288321   -4.508104   -2.120277
     56          1           0        3.519057   -3.974595   -1.489011
     57          1           0       -0.347402   -5.082376   -0.761943
     58          6           0       -1.148347   -4.304660    1.064827
     59          1           0       -1.728727   -5.231191    1.077535
     60          1           0       -0.602888   -4.221679    2.010809
     61          1           0       -1.827893   -3.453391    0.945159
     62          6           0        4.864946   -1.814083   -1.956827
     63          1           0        5.143934   -1.511014   -2.972682
     64          1           0        5.187981   -1.017444   -1.278496
     65          1           0        5.399522   -2.736990   -1.708576
     66          6           0       -1.746180    0.762689    4.609785
     67          1           0       -1.700818   -0.245532    5.050981
     68          1           0       -2.584453    1.265723    5.109876
     69          6           0       -2.076029    0.685873    3.098908
     70          1           0       -3.059311    0.213997    2.953103
     71          1           0       -2.143260    1.693288    2.675591
     72          8           0       -0.731956    0.362351    1.098303
     73          6           0       -1.076162   -0.078626    2.237955
     74          7           0       -0.582584   -1.258915    2.707771
     75          1           0       -0.859660   -1.617812    3.610707
     76          1           0        0.006595   -1.820628    2.088578
     77          6           0       -0.440123    1.527654    4.911683
     78          1           0       -0.498968    2.557534    4.536116
     79          1           0       -0.254116    1.573586    5.991798
     80          1           0        0.426540    1.046075    4.439033
     81         29           0        0.680856   -0.309314   -0.485419
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0987954      0.0753156      0.0711416
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5105.9031882525 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33584 LenP2D=  121778.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000737    0.000002    0.000104 Ang=   0.09 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48893866     A.U. after   11 cycles
            NFock= 11  Conv=0.49D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33584 LenP2D=  121778.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000006026    0.000005753   -0.000009262
      3        6          -0.000003909   -0.000000902    0.000006142
      4        6           0.000018697   -0.000008250   -0.000001928
      5        8          -0.000008910    0.000006505   -0.000000615
      6        8          -0.000010679    0.000007620    0.000017407
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000001741   -0.000006000   -0.000004160
      9        6           0.000024740    0.000021141    0.000012304
     10        6           0.000006277   -0.000017879    0.000013511
     11        7          -0.000012862    0.000001489   -0.000012959
     12        6           0.000011812   -0.000012125   -0.000000794
     13        7          -0.000033270   -0.000012611   -0.000002278
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000000835   -0.000001109    0.000003851
     16        6           0.000010028   -0.000011947   -0.000004751
     17        6          -0.000010433   -0.000007513   -0.000002944
     18        7          -0.000001083    0.000004414   -0.000002326
     19        6          -0.000018323   -0.000012103    0.000009113
     20        7           0.000029953    0.000031669    0.000016175
     21        1          -0.000002874   -0.000002670   -0.000001461
     22        1           0.000000797   -0.000000272   -0.000002075
     23        1          -0.000002620   -0.000001758    0.000001877
     24        1          -0.000001345   -0.000002797    0.000000266
     25        1           0.000000816    0.000000061    0.000000863
     26        1          -0.000000544   -0.000000180   -0.000004029
     27        1          -0.000002325    0.000000198   -0.000002708
     28        1          -0.000002019    0.000002991    0.000003972
     29        1          -0.000001223   -0.000000582    0.000000818
     30        1           0.000000808    0.000001577    0.000001527
     31        1          -0.000002642   -0.000000227   -0.000000356
     32        1          -0.000002006    0.000000603    0.000002599
     33        1           0.000005814    0.000003008   -0.000005163
     34        1           0.000000283   -0.000000555    0.000001911
     35        1          -0.000002293   -0.000001159    0.000001287
     36        1           0.000000860   -0.000000807   -0.000001206
     37        1           0.000001435   -0.000002722    0.000000106
     38        1           0.000001469   -0.000000058    0.000000250
     39        1           0.000002858   -0.000000796   -0.000000473
     40        1          -0.000000271    0.000003648    0.000000894
     41        1           0.000001372    0.000001006    0.000002785
     42        1          -0.000001496    0.000000290   -0.000003229
     43        1           0.000002181   -0.000000332   -0.000000651
     44        8           0.000030784    0.000033769    0.000018599
     45        1           0.000003071   -0.000019657    0.000014346
     46        1           0.000008560   -0.000009558   -0.000025614
     47        6           0.000015911   -0.000001342    0.000006435
     48        8          -0.000006589   -0.000010226   -0.000005519
     49        7           0.000003132    0.000002244   -0.000001246
     50        6          -0.000016656    0.000007054   -0.000006119
     51        6           0.000034785    0.000004787   -0.000011694
     52        8          -0.000020742    0.000001039    0.000015870
     53        7          -0.000015204   -0.000015668    0.000003281
     54        1           0.000005822   -0.000001162    0.000002961
     55        1          -0.000000635    0.000000306   -0.000001568
     56        1          -0.000002574   -0.000001375    0.000000442
     57        1          -0.000001047   -0.000000330    0.000000004
     58        6           0.000000320    0.000000450    0.000003582
     59        1           0.000001342   -0.000002352   -0.000000913
     60        1          -0.000000238    0.000000643    0.000000523
     61        1           0.000001171    0.000003009   -0.000002960
     62        6          -0.000005011   -0.000000470    0.000004212
     63        1          -0.000000835    0.000002700   -0.000003726
     64        1           0.000002788   -0.000001800   -0.000002948
     65        1           0.000000772    0.000000841    0.000001851
     66        6           0.000002407    0.000001212   -0.000014857
     67        1          -0.000000888    0.000001757    0.000001104
     68        1          -0.000000004   -0.000000595   -0.000001310
     69        6          -0.000001170   -0.000000894    0.000006583
     70        1          -0.000002826    0.000000087    0.000002440
     71        1          -0.000001219   -0.000000969   -0.000003647
     72        8           0.000008298    0.000012273    0.000022732
     73        6           0.000017635   -0.000032950   -0.000001072
     74        7           0.000000716    0.000018486   -0.000003646
     75        1          -0.000001426    0.000001206    0.000001993
     76        1           0.000001131   -0.000002063    0.000003381
     77        6          -0.000000753   -0.000001528    0.000005603
     78        1          -0.000001045   -0.000000562    0.000000322
     79        1          -0.000000549   -0.000000284    0.000000070
     80        1           0.000000468   -0.000000677   -0.000000374
     81       29          -0.000055991    0.000020159   -0.000060729
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000060729 RMS     0.000010334

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000063883 RMS     0.000005865
 Search for a local minimum.
 Step number  49 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   30   31   32   33   34
                                                     35   36   37   38   39
                                                     40   41   42   43   44
                                                     45   46   47   48   49
 DE=  8.77D-07 DEPred=-1.69D-07 R=-5.19D+00
 Trust test=-5.19D+00 RLast= 1.33D-02 DXMaxT set to 5.00D-02
 ITU= -1 -1  0  1  1  1  1  1 -1 -1 -1 -1  0  1  1  1  1  1  1  1
 ITU=  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00041   0.00083   0.00122   0.00177   0.00223
     Eigenvalues ---    0.00231   0.00231   0.00234   0.00255   0.00303
     Eigenvalues ---    0.00325   0.00386   0.00435   0.00519   0.00624
     Eigenvalues ---    0.00768   0.00829   0.00928   0.01112   0.01186
     Eigenvalues ---    0.01228   0.01318   0.01387   0.01405   0.01449
     Eigenvalues ---    0.01645   0.01710   0.01801   0.01837   0.01859
     Eigenvalues ---    0.01942   0.02005   0.02046   0.02167   0.02189
     Eigenvalues ---    0.02237   0.02255   0.02307   0.02421   0.02490
     Eigenvalues ---    0.02569   0.02636   0.03087   0.03162   0.03422
     Eigenvalues ---    0.03515   0.03617   0.03744   0.03894   0.03989
     Eigenvalues ---    0.04058   0.04119   0.04210   0.04344   0.04355
     Eigenvalues ---    0.04658   0.04755   0.04758   0.04887   0.05182
     Eigenvalues ---    0.05236   0.05326   0.05386   0.05389   0.05394
     Eigenvalues ---    0.05433   0.05449   0.05479   0.05482   0.05499
     Eigenvalues ---    0.05523   0.05534   0.05972   0.06447   0.06802
     Eigenvalues ---    0.06897   0.07315   0.07344   0.07493   0.07638
     Eigenvalues ---    0.07683   0.08364   0.08461   0.08780   0.09187
     Eigenvalues ---    0.09340   0.09448   0.09592   0.09769   0.09924
     Eigenvalues ---    0.09967   0.10262   0.10670   0.11059   0.11955
     Eigenvalues ---    0.12230   0.12324   0.12609   0.12857   0.12941
     Eigenvalues ---    0.13214   0.13423   0.13666   0.14752   0.14913
     Eigenvalues ---    0.15829   0.15853   0.15896   0.15961   0.15965
     Eigenvalues ---    0.15978   0.15991   0.15995   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16002   0.16006
     Eigenvalues ---    0.16006   0.16010   0.16013   0.16015   0.16020
     Eigenvalues ---    0.16025   0.16040   0.16057   0.16076   0.16120
     Eigenvalues ---    0.16151   0.16268   0.16367   0.16960   0.18261
     Eigenvalues ---    0.20355   0.21231   0.21581   0.21719   0.21942
     Eigenvalues ---    0.22037   0.22191   0.22564   0.22875   0.22925
     Eigenvalues ---    0.23117   0.23208   0.23834   0.24024   0.24452
     Eigenvalues ---    0.24797   0.24919   0.25141   0.25261   0.25468
     Eigenvalues ---    0.25626   0.27748   0.27838   0.28083   0.28207
     Eigenvalues ---    0.28251   0.28314   0.28433   0.28752   0.29773
     Eigenvalues ---    0.29965   0.30779   0.31020   0.31726   0.31954
     Eigenvalues ---    0.33532   0.33602   0.33614   0.33627   0.33634
     Eigenvalues ---    0.33639   0.33644   0.33700   0.33755   0.33857
     Eigenvalues ---    0.33903   0.33934   0.33954   0.33957   0.33983
     Eigenvalues ---    0.33993   0.34012   0.34026   0.34042   0.34050
     Eigenvalues ---    0.34074   0.34105   0.34120   0.34155   0.34177
     Eigenvalues ---    0.34181   0.34200   0.34251   0.34275   0.34280
     Eigenvalues ---    0.34320   0.34419   0.35146   0.35455   0.36276
     Eigenvalues ---    0.36332   0.36387   0.36560   0.39364   0.39642
     Eigenvalues ---    0.42570   0.42676   0.43708   0.45298   0.45432
     Eigenvalues ---    0.45607   0.45619   0.45709   0.45887   0.45971
     Eigenvalues ---    0.49257   0.49448   0.49509   0.49843   0.52430
     Eigenvalues ---    0.53337   0.55169   0.55212   0.55533   0.57668
     Eigenvalues ---    0.72633   0.74517   0.75781   0.801661000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    49   48   47   46   45
 RFO step:  Lambda=-3.25883364D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.58926   -0.50301   -0.27059    0.10857    0.07577
 Iteration  1 RMS(Cart)=  0.00150449 RMS(Int)=  0.00000044
 Iteration  2 RMS(Cart)=  0.00000100 RMS(Int)=  0.00000011
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000011
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00000   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00000   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00001   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00000   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00000   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00001   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00001   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248  -0.00001   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00000   0.00000   0.00000   0.00000   4.71564
    R1        2.91587   0.00001   0.00000   0.00001   0.00001   2.91588
    R2        2.07325   0.00000   0.00001   0.00000   0.00002   2.07327
    R3        2.07893   0.00000  -0.00001   0.00000  -0.00001   2.07893
    R4        2.07372   0.00000   0.00000   0.00000   0.00000   2.07372
    R5        2.91211   0.00000   0.00001   0.00000   0.00001   2.91212
    R6        2.07734   0.00000  -0.00001   0.00000  -0.00001   2.07734
    R7        2.07340   0.00000   0.00000   0.00000   0.00000   2.07339
    R8        2.88172  -0.00001  -0.00001  -0.00001  -0.00002   2.88170
    R9        2.07577   0.00000  -0.00001  -0.00001  -0.00002   2.07576
   R10        2.08027   0.00000   0.00001   0.00000   0.00001   2.08028
   R11        2.37399   0.00000   0.00002   0.00000   0.00002   2.37401
   R12        2.56439   0.00001  -0.00001   0.00001   0.00000   2.56439
   R13        5.87097   0.00000  -0.00137  -0.00166  -0.00304   5.86793
   R14        2.05555   0.00000   0.00010   0.00000   0.00010   2.05565
   R15        2.91883   0.00000  -0.00002   0.00000  -0.00002   2.91881
   R16        2.07127   0.00000   0.00000   0.00000   0.00000   2.07127
   R17        2.07101   0.00000   0.00000   0.00000   0.00000   2.07100
   R18        2.07302   0.00000   0.00001   0.00000   0.00001   2.07303
   R19        2.84389   0.00000  -0.00001   0.00000  -0.00001   2.84388
   R20        2.08049   0.00000   0.00000   0.00000   0.00000   2.08049
   R21        2.08032   0.00000   0.00001   0.00000   0.00001   2.08033
   R22        2.61747  -0.00001   0.00000  -0.00002  -0.00001   2.61746
   R23        2.66089   0.00001  -0.00004   0.00003  -0.00001   2.66088
   R24        2.65245   0.00002   0.00001   0.00001   0.00002   2.65248
   R25        2.03706   0.00000  -0.00001  -0.00001  -0.00002   2.03704
   R26        2.59731  -0.00001   0.00001  -0.00002   0.00000   2.59730
   R27        1.91267   0.00000   0.00000   0.00000   0.00000   1.91267
   R28        2.53027   0.00000   0.00001   0.00000   0.00001   2.53027
   R29        2.03650   0.00000   0.00000   0.00000   0.00000   2.03651
   R30        3.86934   0.00002   0.00001  -0.00017  -0.00016   3.86919
   R31        2.91574   0.00000   0.00001  -0.00001   0.00001   2.91575
   R32        2.07280   0.00000   0.00000   0.00000   0.00000   2.07280
   R33        2.07266   0.00000   0.00000   0.00000   0.00000   2.07266
   R34        2.07008   0.00000   0.00000   0.00000   0.00000   2.07007
   R35        2.84562   0.00000   0.00000   0.00000   0.00000   2.84562
   R36        2.07976   0.00000   0.00000   0.00000   0.00000   2.07976
   R37        2.07983   0.00000   0.00000   0.00000   0.00000   2.07983
   R38        2.61987   0.00000   0.00000  -0.00001  -0.00001   2.61986
   R39        2.65651   0.00000  -0.00002   0.00002  -0.00001   2.65651
   R40        2.64424   0.00001   0.00001   0.00001   0.00002   2.64426
   R41        2.03336   0.00000  -0.00001   0.00000  -0.00001   2.03335
   R42        2.59598  -0.00001   0.00000  -0.00001  -0.00001   2.59596
   R43        1.91282   0.00000   0.00000   0.00000   0.00000   1.91282
   R44        2.52746   0.00000   0.00000   0.00000   0.00000   2.52746
   R45        2.03527   0.00000   0.00000   0.00000   0.00000   2.03527
   R46        3.78068   0.00000  -0.00019   0.00005  -0.00015   3.78054
   R47        1.84941   0.00000   0.00001   0.00001   0.00002   1.84943
   R48        2.62777   0.00000  -0.00017  -0.00010  -0.00027   2.62750
   R49        3.63060   0.00002   0.00010   0.00009   0.00020   3.63079
   R50        2.38798   0.00000  -0.00001  -0.00002  -0.00003   2.38795
   R51        2.59819   0.00000   0.00005   0.00003   0.00008   2.59827
   R52        2.86928   0.00000   0.00000   0.00001   0.00001   2.86930
   R53        4.80737   0.00000   0.00091   0.00165   0.00256   4.80993
   R54        2.76233  -0.00001  -0.00003   0.00001  -0.00002   2.76231
   R55        1.91391   0.00000   0.00000   0.00000   0.00000   1.91391
   R56        2.89786   0.00000   0.00000  -0.00001   0.00000   2.89786
   R57        2.07313   0.00000   0.00001   0.00000   0.00001   2.07313
   R58        2.07146   0.00000   0.00000   0.00001   0.00001   2.07147
   R59        2.42273   0.00001   0.00005   0.00003   0.00008   2.42281
   R60        2.54935  -0.00002  -0.00007  -0.00002  -0.00009   2.54926
   R61        4.46202   0.00000  -0.00089  -0.00163  -0.00253   4.45949
   R62        1.91633   0.00000   0.00001   0.00000   0.00000   1.91634
   R63        2.78976   0.00000   0.00002   0.00001   0.00003   2.78980
   R64        2.06617   0.00000   0.00000   0.00000  -0.00001   2.06617
   R65        2.06948   0.00000   0.00000   0.00001   0.00001   2.06949
   R66        2.07075   0.00000   0.00000   0.00000   0.00000   2.07075
   R67        2.07151   0.00000   0.00001   0.00001   0.00002   2.07153
   R68        2.06933   0.00000  -0.00001  -0.00001  -0.00002   2.06931
   R69        2.06936   0.00000   0.00000   0.00000   0.00001   2.06937
   R70        2.08146   0.00000  -0.00001   0.00000  -0.00001   2.08145
   R71        2.07512   0.00000   0.00000   0.00000   0.00000   2.07512
   R72        2.92600  -0.00001   0.00006  -0.00001   0.00005   2.92605
   R73        2.91661   0.00000  -0.00002   0.00001   0.00000   2.91661
   R74        2.07936   0.00000  -0.00002   0.00000  -0.00003   2.07933
   R75        2.06889   0.00000  -0.00001   0.00000  -0.00001   2.06887
   R76        2.88171  -0.00001   0.00001  -0.00001   0.00000   2.88171
   R77        2.39909  -0.00001  -0.00001  -0.00002  -0.00003   2.39906
   R78        4.20664   0.00003   0.00048   0.00042   0.00090   4.20754
   R79        2.57546   0.00002   0.00002   0.00004   0.00005   2.57551
   R80        1.90934   0.00000   0.00000   0.00000   0.00000   1.90934
   R81        1.93275   0.00000   0.00000  -0.00003  -0.00003   1.93272
   R82        2.07454   0.00000  -0.00001   0.00000  -0.00001   2.07454
   R83        2.07298   0.00000   0.00001   0.00000   0.00001   2.07299
   R84        2.07562   0.00000   0.00000   0.00000   0.00000   2.07562
    A1        1.93131   0.00000   0.00000  -0.00001  -0.00001   1.93130
    A2        1.93857   0.00000   0.00001  -0.00001   0.00000   1.93857
    A3        1.93603   0.00001   0.00003   0.00001   0.00004   1.93607
    A4        1.89575   0.00000  -0.00002   0.00001  -0.00001   1.89574
    A5        1.88203   0.00000  -0.00002  -0.00001  -0.00002   1.88201
    A6        1.87819   0.00000   0.00001   0.00000   0.00001   1.87820
    A7        1.97837  -0.00002  -0.00005  -0.00003  -0.00007   1.97829
    A8        1.91039   0.00000   0.00002   0.00001   0.00003   1.91042
    A9        1.90722   0.00000   0.00001  -0.00001   0.00000   1.90722
   A10        1.89390   0.00001   0.00003   0.00003   0.00005   1.89395
   A11        1.90047   0.00000  -0.00001  -0.00001  -0.00001   1.90045
   A12        1.87042   0.00000   0.00000   0.00001   0.00001   1.87043
   A13        1.99440  -0.00001  -0.00003  -0.00003  -0.00006   1.99434
   A14        1.94358   0.00000   0.00003   0.00002   0.00004   1.94362
   A15        1.92407   0.00000  -0.00001   0.00000  -0.00001   1.92406
   A16        1.88803   0.00000   0.00001   0.00001   0.00002   1.88806
   A17        1.85738   0.00000  -0.00002   0.00000  -0.00002   1.85736
   A18        1.84879   0.00000   0.00002   0.00000   0.00003   1.84882
   A19        2.16638   0.00001  -0.00002   0.00001  -0.00001   2.16637
   A20        1.97453   0.00000   0.00003   0.00003   0.00006   1.97459
   A21        2.14193  -0.00001  -0.00001  -0.00003  -0.00005   2.14189
   A22        1.60520   0.00001   0.00013   0.00023   0.00036   1.60556
   A23        1.99051  -0.00001   0.00000  -0.00014  -0.00014   1.99038
   A24        1.94423   0.00000   0.00005  -0.00002   0.00003   1.94426
   A25        1.92184   0.00000  -0.00001   0.00001   0.00000   1.92183
   A26        1.93723   0.00000   0.00000   0.00000   0.00000   1.93723
   A27        1.89111   0.00000   0.00004   0.00002   0.00006   1.89117
   A28        1.88266   0.00000  -0.00006   0.00000  -0.00005   1.88261
   A29        1.88493   0.00000  -0.00002   0.00000  -0.00003   1.88491
   A30        1.95912   0.00000   0.00001  -0.00002  -0.00001   1.95911
   A31        1.90502   0.00000   0.00004   0.00000   0.00004   1.90506
   A32        1.91146   0.00000  -0.00002   0.00001  -0.00001   1.91145
   A33        1.90841   0.00000  -0.00003  -0.00001  -0.00003   1.90838
   A34        1.91886   0.00000   0.00002   0.00000   0.00001   1.91887
   A35        1.85818   0.00000  -0.00002   0.00001   0.00000   1.85818
   A36        2.29541   0.00002  -0.00006   0.00004  -0.00002   2.29539
   A37        2.15388  -0.00002   0.00005  -0.00004   0.00001   2.15389
   A38        1.83332   0.00000   0.00000   0.00000   0.00000   1.83333
   A39        1.90591   0.00000   0.00000  -0.00001  -0.00001   1.90590
   A40        2.25583   0.00000  -0.00003   0.00002  -0.00001   2.25582
   A41        2.11972   0.00000   0.00003  -0.00002   0.00002   2.11973
   A42        1.90094   0.00000   0.00001   0.00000   0.00002   1.90096
   A43        2.18941   0.00000   0.00004  -0.00001   0.00003   2.18944
   A44        2.19264   0.00000  -0.00005   0.00001  -0.00004   2.19259
   A45        1.90661   0.00000  -0.00001  -0.00001  -0.00002   1.90659
   A46        2.18849   0.00000  -0.00001   0.00004   0.00003   2.18852
   A47        2.18750   0.00000   0.00001  -0.00003  -0.00002   2.18748
   A48        1.87794   0.00000  -0.00001   0.00001   0.00001   1.87795
   A49        2.12132  -0.00002  -0.00010  -0.00001  -0.00011   2.12122
   A50        2.27112   0.00002   0.00002  -0.00003  -0.00001   2.27111
   A51        1.94080   0.00000  -0.00002   0.00000  -0.00002   1.94078
   A52        1.94130   0.00000   0.00000   0.00001   0.00001   1.94130
   A53        1.92311   0.00000  -0.00001   0.00001   0.00000   1.92311
   A54        1.89065   0.00000   0.00001  -0.00001   0.00000   1.89064
   A55        1.88414   0.00000   0.00001   0.00001   0.00002   1.88417
   A56        1.88182   0.00000   0.00000  -0.00002  -0.00001   1.88181
   A57        1.97271   0.00000   0.00000   0.00000   0.00000   1.97271
   A58        1.90428   0.00000   0.00001   0.00000   0.00000   1.90428
   A59        1.90506   0.00000   0.00000   0.00001   0.00001   1.90507
   A60        1.91100   0.00000  -0.00001   0.00000  -0.00001   1.91099
   A61        1.91036   0.00000   0.00000  -0.00001  -0.00001   1.91035
   A62        1.85683   0.00000   0.00000   0.00000   0.00000   1.85684
   A63        2.31499   0.00001  -0.00002   0.00002   0.00000   2.31499
   A64        2.13970  -0.00001   0.00002  -0.00002   0.00000   2.13970
   A65        1.82849   0.00000   0.00001   0.00000   0.00000   1.82849
   A66        1.91219   0.00000  -0.00001   0.00000   0.00000   1.91219
   A67        2.25377   0.00000   0.00000   0.00000   0.00000   2.25377
   A68        2.11713   0.00000   0.00001   0.00000   0.00001   2.11714
   A69        1.90087   0.00000   0.00001   0.00000   0.00000   1.90087
   A70        2.18937   0.00000   0.00003   0.00000   0.00002   2.18939
   A71        2.19288   0.00000  -0.00003   0.00001  -0.00002   2.19285
   A72        1.91025   0.00000  -0.00001   0.00001   0.00000   1.91025
   A73        2.18849   0.00000   0.00000   0.00000   0.00000   2.18849
   A74        2.18437   0.00000   0.00001  -0.00001   0.00000   2.18437
   A75        1.87298  -0.00001   0.00000  -0.00001  -0.00001   1.87297
   A76        2.20139  -0.00002  -0.00013  -0.00001  -0.00015   2.20125
   A77        2.20797   0.00002   0.00013   0.00002   0.00015   2.20812
   A78        1.87268   0.00000  -0.00026  -0.00021  -0.00047   1.87221
   A79        1.93879  -0.00002  -0.00018  -0.00004  -0.00022   1.93857
   A80        2.02444   0.00002   0.00001  -0.00003  -0.00002   2.02443
   A81        1.62130   0.00000   0.00064   0.00045   0.00109   1.62239
   A82        2.12150   0.00001   0.00002   0.00001   0.00003   2.12153
   A83        2.12677   0.00000   0.00001   0.00002   0.00003   2.12681
   A84        2.03487  -0.00001  -0.00003  -0.00003  -0.00006   2.03480
   A85        2.18972  -0.00001  -0.00041  -0.00053  -0.00094   2.18877
   A86        2.13289   0.00000  -0.00002   0.00002   0.00000   2.13289
   A87        2.07570   0.00000  -0.00003  -0.00002  -0.00005   2.07565
   A88        2.07225   0.00000   0.00004  -0.00002   0.00003   2.07228
   A89        1.99908   0.00000   0.00004   0.00001   0.00005   1.99913
   A90        1.89933   0.00000  -0.00004   0.00001  -0.00003   1.89930
   A91        1.90562   0.00000   0.00006   0.00002   0.00008   1.90570
   A92        1.81743   0.00000  -0.00013  -0.00002  -0.00015   1.81727
   A93        1.93629   0.00000   0.00003  -0.00001   0.00002   1.93631
   A94        1.90230   0.00000   0.00004  -0.00002   0.00002   1.90232
   A95        2.11465   0.00000  -0.00008   0.00001  -0.00007   2.11458
   A96        2.02344   0.00000   0.00005   0.00006   0.00011   2.02355
   A97        2.14391   0.00000   0.00003  -0.00007  -0.00004   2.14388
   A98        1.98590  -0.00001   0.00006   0.00028   0.00035   1.98625
   A99        2.05972   0.00000  -0.00005   0.00001  -0.00004   2.05968
   A100       2.16421   0.00001   0.00006  -0.00001   0.00005   2.16425
   A101       2.04819   0.00000  -0.00001   0.00002   0.00001   2.04819
   A102       1.89430   0.00000  -0.00001  -0.00001  -0.00002   1.89428
   A103       1.92219   0.00000  -0.00002   0.00004   0.00002   1.92221
   A104       1.92198   0.00000  -0.00002  -0.00001  -0.00003   1.92195
   A105       1.89501   0.00000   0.00000   0.00000   0.00001   1.89501
   A106       1.90752   0.00000   0.00005  -0.00006   0.00000   1.90752
   A107       1.92234   0.00000  -0.00001   0.00003   0.00002   1.92236
   A108       1.90258   0.00000  -0.00003   0.00002  -0.00001   1.90257
   A109       1.90574   0.00000   0.00004  -0.00001   0.00003   1.90577
   A110       1.97839   0.00000  -0.00001  -0.00001  -0.00001   1.97838
   A111       1.87323   0.00000   0.00000   0.00001   0.00001   1.87324
   A112       1.89532   0.00000  -0.00002  -0.00002  -0.00004   1.89527
   A113       1.90571   0.00000   0.00002   0.00001   0.00003   1.90574
   A114       1.84246   0.00000   0.00003   0.00001   0.00004   1.84250
   A115       1.93287   0.00000  -0.00002  -0.00001  -0.00003   1.93284
   A116       1.91822   0.00000   0.00000   0.00000   0.00000   1.91822
   A117       1.88020   0.00000   0.00000  -0.00001  -0.00001   1.88018
   A118       1.90695   0.00000   0.00002  -0.00002   0.00001   1.90696
   A119       1.97766   0.00001  -0.00003   0.00003   0.00000   1.97765
   A120       1.91871   0.00000  -0.00002  -0.00002  -0.00005   1.91867
   A121       1.92274   0.00000  -0.00003   0.00002  -0.00001   1.92274
   A122       2.02206   0.00000  -0.00017  -0.00004  -0.00022   2.02184
   A123       1.86345   0.00000   0.00013   0.00000   0.00013   1.86359
   A124       1.87142   0.00000   0.00012   0.00003   0.00015   1.87157
   A125       1.85801   0.00000   0.00001   0.00001   0.00002   1.85802
   A126       2.35452   0.00006  -0.00014   0.00002  -0.00012   2.35441
   A127       2.10650  -0.00001   0.00003   0.00007   0.00010   2.10661
   A128       2.06804   0.00000  -0.00007  -0.00003  -0.00010   2.06793
   A129       2.10840   0.00001   0.00005  -0.00004   0.00000   2.10840
   A130       2.11341   0.00000  -0.00007   0.00005  -0.00001   2.11339
   A131       2.06640   0.00000   0.00003  -0.00003   0.00001   2.06640
   A132       2.09893   0.00000   0.00005  -0.00001   0.00004   2.09897
   A133       1.93124   0.00000   0.00002   0.00001   0.00003   1.93127
   A134       1.93568   0.00000  -0.00001   0.00000  -0.00001   1.93567
   A135       1.94574   0.00000   0.00001  -0.00001   0.00000   1.94574
   A136       1.88248   0.00000  -0.00002   0.00000  -0.00001   1.88246
   A137       1.88220   0.00000   0.00000   0.00000  -0.00001   1.88220
   A138       1.88417   0.00000   0.00000   0.00000   0.00000   1.88417
   A139       1.72253  -0.00001  -0.00019  -0.00008  -0.00026   1.72226
   A140       1.57955   0.00000  -0.00002  -0.00006  -0.00008   1.57946
   A141       1.51016   0.00000  -0.00030  -0.00025  -0.00055   1.50961
   A142       1.66869  -0.00001  -0.00021  -0.00013  -0.00034   1.66835
   A143       2.97122   0.00001   0.00019   0.00010   0.00029   2.97151
   A144       1.45081   0.00000   0.00009  -0.00011  -0.00002   1.45079
   A145       1.55402   0.00000   0.00013   0.00005   0.00018   1.55421
   A146       1.53329   0.00001   0.00012   0.00001   0.00013   1.53342
   A147       1.64476   0.00000  -0.00010   0.00006  -0.00004   1.64472
   A148       1.42037   0.00001   0.00007   0.00007   0.00014   1.42052
   A149       1.65005  -0.00001  -0.00003   0.00011   0.00008   1.65013
   A150       1.49719   0.00000   0.00031   0.00023   0.00054   1.49774
   A151       1.62917   0.00001   0.00017   0.00017   0.00033   1.62950
   A152       3.16728   0.00001  -0.00007  -0.00012  -0.00020   3.16708
   A153       3.27655  -0.00001  -0.00006  -0.00002  -0.00008   3.27647
   A154       3.17885  -0.00001  -0.00051  -0.00038  -0.00089   3.17796
   A155       3.20892  -0.00001   0.00011  -0.00016  -0.00005   3.20887
   A156       3.29399  -0.00001  -0.00003   0.00003   0.00000   3.29399
   A157       3.29567   0.00000  -0.00013   0.00016   0.00003   3.29570
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    D2       -3.09458   0.00000  -0.00009  -0.00003  -0.00011  -3.09469
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    D4       -1.03526   0.00000  -0.00007  -0.00005  -0.00013  -1.03539
    D5        1.08158   0.00000  -0.00006  -0.00003  -0.00009   1.08149
    D6        3.12495   0.00000  -0.00004  -0.00002  -0.00006   3.12488
    D7       -3.12331   0.00000  -0.00011  -0.00005  -0.00016  -3.12347
    D8       -1.00647   0.00000  -0.00009  -0.00003  -0.00012  -1.00659
    D9        1.03690   0.00000  -0.00007  -0.00002  -0.00010   1.03680
   D10       -1.23426   0.00000   0.00006   0.00021   0.00026  -1.23400
   D11        0.91144   0.00000   0.00007   0.00022   0.00028   0.91172
   D12        2.95827   0.00000   0.00011   0.00023   0.00034   2.95861
   D13        2.92285   0.00000   0.00005   0.00019   0.00024   2.92309
   D14       -1.21464   0.00000   0.00006   0.00020   0.00026  -1.21438
   D15        0.83219   0.00000   0.00010   0.00022   0.00032   0.83251
   D16        0.89249   0.00000   0.00003   0.00017   0.00021   0.89270
   D17        3.03819   0.00000   0.00005   0.00018   0.00023   3.03842
   D18       -1.19816   0.00000   0.00009   0.00020   0.00029  -1.19787
   D19       -0.27348   0.00000  -0.00080  -0.00025  -0.00105  -0.27453
   D20        2.89559   0.00000  -0.00079  -0.00027  -0.00106   2.89453
   D21       -2.44901   0.00000  -0.00082  -0.00026  -0.00108  -2.45010
   D22        0.72006   0.00000  -0.00081  -0.00028  -0.00109   0.71897
   D23        1.85418   0.00000  -0.00084  -0.00027  -0.00112   1.85306
   D24       -1.25994   0.00000  -0.00083  -0.00029  -0.00112  -1.26106
   D25       -2.83937   0.00000  -0.00005  -0.00012  -0.00017  -2.83955
   D26        0.27218   0.00000  -0.00006  -0.00010  -0.00016   0.27202
   D27        3.02183  -0.00001  -0.00008  -0.00001  -0.00010   3.02173
   D28       -0.09272  -0.00001  -0.00007  -0.00003  -0.00010  -0.09283
   D29       -0.63801   0.00000   0.00063   0.00036   0.00099  -0.63701
   D30       -0.52066   0.00000   0.00097   0.00050   0.00147  -0.51919
   D31        1.67322  -0.00001   0.00052   0.00020   0.00072   1.67394
   D32       -0.98918   0.00000   0.00018   0.00010   0.00028  -0.98890
   D33        1.12952   0.00000   0.00018   0.00008   0.00026   1.12979
   D34       -3.12567   0.00000   0.00017   0.00010   0.00028  -3.12539
   D35       -3.08777   0.00000   0.00011   0.00009   0.00020  -3.08757
   D36       -0.96906   0.00000   0.00011   0.00007   0.00018  -0.96889
   D37        1.05893   0.00000   0.00010   0.00009   0.00019   1.05912
   D38        1.10908   0.00000   0.00014   0.00009   0.00024   1.10932
   D39       -3.05540   0.00000   0.00015   0.00007   0.00022  -3.05518
   D40       -1.02740   0.00000   0.00014   0.00009   0.00023  -1.02717
   D41        0.07622   0.00000  -0.00095  -0.00052  -0.00146   0.07475
   D42       -3.10740   0.00000  -0.00098  -0.00056  -0.00154  -3.10894
   D43       -2.04055   0.00000  -0.00099  -0.00050  -0.00148  -2.04203
   D44        1.05903   0.00000  -0.00102  -0.00054  -0.00156   1.05746
   D45        2.20850   0.00000  -0.00096  -0.00051  -0.00147   2.20703
   D46       -0.97511   0.00000  -0.00100  -0.00055  -0.00155  -0.97666
   D47        3.10339   0.00000  -0.00009  -0.00001  -0.00010   3.10330
   D48        0.02526   0.00000  -0.00014   0.00011  -0.00003   0.02523
   D49       -0.00188   0.00000  -0.00006   0.00003  -0.00003  -0.00191
   D50       -3.08002   0.00000  -0.00011   0.00015   0.00004  -3.07998
   D51       -3.10164   0.00000   0.00009  -0.00004   0.00006  -3.10158
   D52        0.01947   0.00000   0.00009   0.00002   0.00011   0.01958
   D53        0.00738   0.00000   0.00006  -0.00007  -0.00001   0.00737
   D54        3.12849   0.00000   0.00006  -0.00001   0.00005   3.12854
   D55       -0.00438   0.00000   0.00004   0.00002   0.00006  -0.00433
   D56       -2.99097   0.00000   0.00052   0.00019   0.00071  -2.99026
   D57        3.07961   0.00000   0.00008  -0.00009  -0.00001   3.07961
   D58        0.09302   0.00000   0.00056   0.00009   0.00065   0.09367
   D59       -0.01045   0.00000  -0.00004   0.00008   0.00004  -0.01040
   D60        3.09571   0.00000  -0.00015   0.00001  -0.00014   3.09557
   D61       -3.13151   0.00000  -0.00004   0.00002  -0.00002  -3.13152
   D62       -0.02535   0.00000  -0.00015  -0.00005  -0.00020  -0.02554
   D63        0.00906   0.00000   0.00000  -0.00006  -0.00006   0.00900
   D64        2.97772  -0.00001  -0.00055  -0.00025  -0.00080   2.97692
   D65       -3.09712   0.00000   0.00011   0.00000   0.00012  -3.09700
   D66       -0.12846   0.00000  -0.00044  -0.00019  -0.00062  -0.12908
   D67       -2.16181   0.00000   0.00001   0.00024   0.00026  -2.16155
   D68        1.03719  -0.00001   0.00005   0.00032   0.00038   1.03757
   D69        2.68156   0.00000  -0.00004   0.00039   0.00034   2.68190
   D70       -0.61411   0.00000   0.00009   0.00023   0.00032  -0.61379
   D71        1.17345   0.00000   0.00062   0.00045   0.00107   1.17453
   D72       -1.91074   0.00000   0.00066   0.00054   0.00120  -1.90954
   D73       -0.26637   0.00000   0.00056   0.00060   0.00116  -0.26521
   D74        2.72115   0.00000   0.00070   0.00044   0.00113   2.72228
   D75       -1.05279   0.00000   0.00010   0.00007   0.00017  -1.05262
   D76        3.09987   0.00000   0.00011   0.00007   0.00018   3.10005
   D77        1.07747   0.00000   0.00011   0.00006   0.00017   1.07764
   D78        1.05605   0.00000   0.00010   0.00006   0.00016   1.05621
   D79       -1.07447   0.00000   0.00011   0.00006   0.00017  -1.07431
   D80       -3.09687   0.00000   0.00010   0.00005   0.00016  -3.09672
   D81       -3.14125   0.00000   0.00010   0.00005   0.00015  -3.14110
   D82        1.01141   0.00000   0.00011   0.00005   0.00016   1.01157
   D83       -1.01099   0.00000   0.00011   0.00004   0.00015  -1.01084
   D84       -0.08165   0.00000  -0.00036  -0.00068  -0.00105  -0.08270
   D85        3.06601   0.00000  -0.00028  -0.00064  -0.00092   3.06509
   D86        2.04510   0.00000  -0.00036  -0.00069  -0.00105   2.04405
   D87       -1.09043   0.00000  -0.00028  -0.00065  -0.00092  -1.09135
   D88       -2.20894   0.00000  -0.00036  -0.00069  -0.00105  -2.20999
   D89        0.93872   0.00000  -0.00028  -0.00065  -0.00093   0.93779
   D90       -3.13771   0.00000   0.00007   0.00009   0.00016  -3.13755
   D91       -0.01072   0.00000   0.00006   0.00003   0.00008  -0.01064
   D92       -0.00141   0.00000   0.00000   0.00006   0.00005  -0.00135
   D93        3.12559   0.00000  -0.00002  -0.00001  -0.00003   3.12556
   D94        3.13628   0.00000  -0.00005  -0.00006  -0.00011   3.13617
   D95        0.00708   0.00000  -0.00033  -0.00005  -0.00038   0.00670
   D96       -0.00069   0.00000   0.00002  -0.00003  -0.00001  -0.00071
   D97       -3.12990   0.00000  -0.00026  -0.00002  -0.00029  -3.13019
   D98        0.00304   0.00000  -0.00002  -0.00006  -0.00008   0.00297
   D99        3.10264   0.00000  -0.00007  -0.00001  -0.00008   3.10256
   D100      -3.12530   0.00000   0.00000   0.00000   0.00000  -3.12530
   D101      -0.02570   0.00000  -0.00005   0.00005   0.00000  -0.02570
   D102       0.00264   0.00000  -0.00003   0.00000  -0.00003   0.00261
   D103      -3.12588   0.00000   0.00002  -0.00002   0.00000  -3.12587
   D104       3.13182   0.00000   0.00025  -0.00001   0.00024   3.13206
   D105       0.00330   0.00000   0.00031  -0.00003   0.00028   0.00358
   D106      -0.00345   0.00000   0.00003   0.00004   0.00007  -0.00339
   D107      -3.10285   0.00000   0.00009  -0.00001   0.00008  -3.10277
   D108       3.12510   0.00000  -0.00003   0.00006   0.00003   3.12513
   D109       0.02571   0.00000   0.00003   0.00001   0.00004   0.02575
   D110       0.33966  -0.00001   0.00004  -0.00012  -0.00007   0.33959
   D111       3.13607   0.00000  -0.00059  -0.00085  -0.00144   3.13462
   D112       1.83018  -0.00001  -0.00022  -0.00038  -0.00060   1.82958
   D113      -2.95433   0.00000   0.00007  -0.00015  -0.00008  -2.95440
   D114      -1.32448   0.00001   0.00023   0.00001   0.00024  -1.32423
   D115      -2.85182   0.00000  -0.00002  -0.00006  -0.00008  -2.85190
   D116      -0.05541   0.00000  -0.00065  -0.00079  -0.00145  -0.05686
   D117      -1.36130   0.00000  -0.00029  -0.00032  -0.00061  -1.36190
   D118       0.13738   0.00000   0.00001  -0.00009  -0.00008   0.13730
   D119       1.76723   0.00001   0.00017   0.00007   0.00024   1.76747
   D120       0.38722   0.00000  -0.00052  -0.00015  -0.00067   0.38656
   D121      -1.84217  -0.00001  -0.00022   0.00007  -0.00015  -1.84231
   D122       0.22506   0.00000  -0.00062  -0.00072  -0.00134   0.22372
   D123      -2.57546  -0.00001   0.00002   0.00001   0.00002  -2.57543
   D124      -1.28557   0.00000  -0.00032  -0.00047  -0.00079  -1.28636
   D125      -2.77045   0.00000  -0.00065  -0.00070  -0.00136  -2.77181
   D126       1.89477  -0.00001  -0.00083  -0.00086  -0.00169   1.89307
   D127      -1.91914   0.00001  -0.00012  -0.00038  -0.00051  -1.91965
   D128       1.56352   0.00000   0.00051   0.00035   0.00086   1.56438
   D129       2.85341   0.00001   0.00018  -0.00013   0.00005   2.85346
   D130       1.36853   0.00000  -0.00016  -0.00036  -0.00052   1.36801
   D131      -0.24944  -0.00001  -0.00034  -0.00052  -0.00086  -0.25029
   D132       0.88157   0.00000  -0.00034  -0.00017  -0.00051   0.88107
   D133      -2.27037   0.00000  -0.00043  -0.00018  -0.00062  -2.27099
   D134       0.10368   0.00000   0.00033   0.00007   0.00040   0.10408
   D135      -3.11243   0.00000   0.00019  -0.00007   0.00011  -3.11232
   D136      -3.02808   0.00000   0.00042   0.00008   0.00050  -3.02758
   D137       0.03899   0.00000   0.00028  -0.00006   0.00022   0.03921
   D138      -1.11855   0.00000  -0.00051  -0.00082  -0.00133  -1.11988
   D139       0.92290   0.00000  -0.00051  -0.00080  -0.00131   0.92159
   D140       3.05156   0.00000  -0.00046  -0.00080  -0.00126   3.05029
   D141       2.01318   0.00000  -0.00060  -0.00083  -0.00143   2.01174
   D142      -2.22855   0.00000  -0.00060  -0.00082  -0.00141  -2.22997
   D143      -0.09990   0.00000  -0.00055  -0.00081  -0.00137  -0.10127
   D144       3.06446   0.00000  -0.00008  -0.00006  -0.00014   3.06432
   D145       1.33312   0.00000   0.00008  -0.00002   0.00006   1.33318
   D146      -1.64364   0.00000  -0.00012  -0.00014  -0.00026  -1.64390
   D147      -0.22962   0.00000  -0.00001  -0.00005  -0.00007  -0.22969
   D148      -1.61899   0.00000  -0.00058  -0.00034  -0.00092  -1.61992
   D149       0.40648   0.00000  -0.00075  -0.00035  -0.00110   0.40538
   D150       2.48099   0.00000  -0.00070  -0.00036  -0.00105   2.47994
   D151       1.59698   0.00000  -0.00044  -0.00020  -0.00064   1.59634
   D152      -2.66073   0.00000  -0.00061  -0.00021  -0.00082  -2.66155
   D153      -0.58623   0.00000  -0.00055  -0.00022  -0.00077  -0.58699
   D154       0.74393  -0.00001   0.00028   0.00042   0.00070   0.74463
   D155      -2.44853   0.00000   0.00014   0.00058   0.00072  -2.44781
   D156      -1.32832  -0.00001   0.00039   0.00041   0.00081  -1.32751
   D157       1.76241   0.00000   0.00025   0.00058   0.00083   1.76324
   D158       2.91091   0.00000   0.00041   0.00045   0.00086   2.91177
   D159      -0.28155   0.00000   0.00027   0.00062   0.00088  -0.28067
   D160       0.95345   0.00000  -0.00022  -0.00022  -0.00044   0.95301
   D161      -2.13370   0.00000  -0.00007  -0.00040  -0.00047  -2.13417
   D162       0.02766   0.00000   0.00012   0.00011   0.00023   0.02789
   D163      -2.95005   0.00000   0.00018  -0.00004   0.00014  -2.94991
   D164       3.11745   0.00000  -0.00002   0.00028   0.00025   3.11771
   D165       0.13974   0.00000   0.00003   0.00013   0.00016   0.13990
   D166      -2.56099   0.00000   0.00012   0.00035   0.00046  -2.56052
   D167       0.54774   0.00000   0.00004   0.00025   0.00029   0.54803
   D168      -1.10928   0.00000   0.00020   0.00023   0.00043  -1.10885
   D169       2.18996  -0.00001  -0.00001   0.00034   0.00033   2.19028
   D170      -3.06725   0.00000   0.00032  -0.00067  -0.00035  -3.06759
   D171      -0.99491   0.00000   0.00031  -0.00065  -0.00034  -0.99525
   D172       1.12850   0.00000   0.00027  -0.00059  -0.00032   1.12819
   D173       0.23724   0.00000   0.00038  -0.00082  -0.00044   0.23680
   D174       2.30957   0.00000   0.00037  -0.00080  -0.00043   2.30914
   D175      -1.85020   0.00000   0.00033  -0.00074  -0.00041  -1.85061
   D176       1.06827   0.00000  -0.00026   0.00018  -0.00008   1.06819
   D177       3.11719   0.00000  -0.00013   0.00019   0.00005   3.11724
   D178      -1.05616   0.00000  -0.00027   0.00019  -0.00009  -1.05625
   D179      -0.93854   0.00000  -0.00029   0.00018  -0.00010  -0.93864
   D180       1.11038   0.00000  -0.00016   0.00019   0.00003   1.11041
   D181      -3.06297   0.00000  -0.00030   0.00019  -0.00011  -3.06308
   D182      -3.05014   0.00000  -0.00029   0.00019  -0.00010  -3.05024
   D183      -1.00123   0.00000  -0.00017   0.00020   0.00003  -1.00120
   D184       1.10861   0.00000  -0.00031   0.00020  -0.00011   1.10850
   D185      -3.07483   0.00000   0.00028  -0.00006   0.00022  -3.07462
   D186      -0.98645   0.00000   0.00026  -0.00005   0.00021  -0.98623
   D187       1.11369   0.00000   0.00027  -0.00006   0.00021   1.11390
   D188      -1.06084   0.00000   0.00033  -0.00006   0.00027  -1.06056
   D189       1.02755   0.00000   0.00032  -0.00005   0.00027   1.02782
   D190       3.12769   0.00000   0.00032  -0.00006   0.00026   3.12796
   D191       1.03561   0.00000   0.00033  -0.00007   0.00026   1.03587
   D192       3.12400   0.00000   0.00031  -0.00006   0.00025   3.12425
   D193      -1.05905   0.00000   0.00031  -0.00007   0.00025  -1.05880
   D194      -2.41492   0.00000   0.00133   0.00021   0.00154  -2.41337
   D195       0.75023   0.00000   0.00119   0.00026   0.00145   0.75168
   D196       1.71882   0.00000   0.00139   0.00025   0.00164   1.72046
   D197      -1.39922   0.00000   0.00125   0.00029   0.00154  -1.39768
   D198      -0.27061   0.00000   0.00118   0.00022   0.00140  -0.26921
   D199       2.89453   0.00000   0.00104   0.00027   0.00131   2.89584
   D200       3.10884   0.00000   0.00007   0.00007   0.00014   3.10898
   D201      -0.05685   0.00000   0.00021   0.00002   0.00023  -0.05662
   D202      -3.05241   0.00000  -0.00019  -0.00020  -0.00039  -3.05280
   D203      -1.33276  -0.00001  -0.00036  -0.00028  -0.00064  -1.33340
   D204       1.64336   0.00000  -0.00014  -0.00014  -0.00028   1.64307
   D205       0.21903  -0.00001  -0.00023  -0.00023  -0.00046   0.21857
   D206      -0.01436   0.00000  -0.00006   0.00003  -0.00003  -0.01439
   D207       3.02614   0.00000   0.00021   0.00016   0.00037   3.02650
   D208      -3.13237   0.00000  -0.00021   0.00008  -0.00013  -3.13250
   D209      -0.09188   0.00000   0.00006   0.00021   0.00027  -0.09161
         Item               Value     Threshold  Converged?
 Maximum Force            0.000064     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.006930     0.001800     NO 
 RMS     Displacement     0.001505     0.001200     NO 
 Predicted change in Energy=-8.479983D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.938987    0.887450    1.048048
      2          6           0       -6.212172   -0.175448   -0.036625
      3          6           0       -5.152525   -1.293624   -0.076581
      4          6           0       -3.793198   -0.850249   -0.606728
      5          8           0       -3.598095    0.215846   -1.242021
      6          8           0       -2.804546   -1.744614   -0.353411
      7          6           0       -3.113161    3.770658   -2.615956
      8          6           0       -1.773782    3.849172   -3.381196
      9          6           0       -0.737118    2.918311   -2.812341
     10          6           0       -0.806256    1.975945   -1.799590
     11          7           0        0.578476    2.828271   -3.306097
     12          6           0        1.251207    1.854863   -2.606828
     13          7           0        0.434599    1.330012   -1.684598
     14          6           0        3.940784    4.319397    1.666171
     15          6           0        4.344735    2.971419    2.298995
     16          6           0        3.575457    1.804017    1.739594
     17          6           0        2.527064    1.716174    0.836725
     18          7           0        3.844129    0.474019    2.107135
     19          6           0        2.977771   -0.356363    1.438544
     20          7           0        2.171777    0.374274    0.660483
     21          1           0       -4.981640    1.390813    0.864216
     22          1           0       -5.910007    0.432475    2.049258
     23          1           0       -6.725389    1.652793    1.053754
     24          1           0       -7.196156   -0.633098    0.138719
     25          1           0       -6.251911    0.311497   -1.019040
     26          1           0       -5.004220   -1.739962    0.916075
     27          1           0       -5.488707   -2.113746   -0.729442
     28          1           0       -3.506036    2.747526   -2.601418
     29          1           0       -3.857475    4.419445   -3.091487
     30          1           0       -2.991753    4.099342   -1.576417
     31          1           0       -1.947107    3.599071   -4.439258
     32          1           0       -1.399629    4.884334   -3.362499
     33          1           0       -1.650391    1.684006   -1.196107
     34          1           0        0.959311    3.378336   -4.065584
     35          1           0        2.264266    1.538852   -2.794521
     36          1           0        4.119643    4.318947    0.583974
     37          1           0        2.880168    4.537900    1.840325
     38          1           0        4.527306    5.133870    2.105037
     39          1           0        4.191761    3.024271    3.387591
     40          1           0        5.422149    2.808380    2.144359
     41          1           0        2.006170    2.504631    0.322147
     42          1           0        4.553489    0.179035    2.766213
     43          1           0        2.942412   -1.428527    1.534365
     44          8           0       -0.654278   -1.263495   -1.484638
     45          1           0       -0.867828   -0.798256   -2.318757
     46          1           0       -1.855207   -1.501289   -0.825496
     47          6           0        3.355480   -1.956717   -1.876650
     48          8           0        2.585697   -0.967891   -2.039309
     49          7           0        2.865105   -3.217709   -1.631898
     50          6           0        1.435204   -3.518674   -1.670896
     51          6           0        0.724837   -3.412777   -0.316007
     52          8           0        0.967308   -2.442361    0.486034
     53          7           0       -0.200644   -4.360097   -0.059295
     54          1           0        0.932818   -2.769898   -2.295774
     55          1           0        1.287704   -4.510312   -2.114178
     56          1           0        3.518537   -3.976902   -1.482202
     57          1           0       -0.347426   -5.083361   -0.754784
     58          6           0       -1.149274   -4.302861    1.070428
     59          1           0       -1.729647   -5.229377    1.084202
     60          1           0       -0.604171   -4.218555    2.016503
     61          1           0       -1.828785   -3.451772    0.949292
     62          6           0        4.865512   -1.818064   -1.954203
     63          1           0        5.144809   -1.518482   -2.971018
     64          1           0        5.188855   -1.019377   -1.278450
     65          1           0        5.399581   -2.740437   -1.702883
     66          6           0       -1.746947    0.771242    4.608245
     67          1           0       -1.701214   -0.236067    5.051468
     68          1           0       -2.585063    1.275193    5.107675
     69          6           0       -2.077502    0.691251    3.097660
     70          1           0       -3.060730    0.218839    2.953343
     71          1           0       -2.145047    1.697776    2.672296
     72          8           0       -0.732584    0.364544    1.098074
     73          6           0       -1.077670   -0.074819    2.238066
     74          7           0       -0.584993   -1.254814    2.709646
     75          1           0       -0.862703   -1.612366    3.612920
     76          1           0        0.004420   -1.817503    2.091589
     77          6           0       -0.440862    1.537021    4.907938
     78          1           0       -0.500108    2.566194    4.530511
     79          1           0       -0.254224    1.584991    5.987859
     80          1           0        0.425617    1.054736    4.435668
     81         29           0        0.680856   -0.310408   -0.484357
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0988086      0.0753164      0.0711447
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5105.9744230038 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33583 LenP2D=  121774.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000740    0.000099    0.000081 Ang=   0.09 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48893783     A.U. after   11 cycles
            NFock= 11  Conv=0.48D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33583 LenP2D=  121774.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000389    0.000002515   -0.000006934
      3        6          -0.000002733    0.000000926    0.000002284
      4        6           0.000009210   -0.000013623    0.000001643
      5        8          -0.000005659    0.000011387   -0.000001300
      6        8          -0.000003596    0.000005199    0.000010906
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000007915   -0.000009481   -0.000006453
      9        6           0.000030440    0.000017820    0.000012189
     10        6          -0.000001068   -0.000016016    0.000003124
     11        7          -0.000023934    0.000002374   -0.000006033
     12        6           0.000016211   -0.000005847   -0.000008486
     13        7          -0.000017134   -0.000007971    0.000003797
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000002573   -0.000001069    0.000001703
     16        6           0.000006123   -0.000013951   -0.000004340
     17        6          -0.000004808   -0.000001464    0.000004799
     18        7          -0.000005873    0.000011216   -0.000007386
     19        6          -0.000008433   -0.000012835    0.000009009
     20        7           0.000017072    0.000024743    0.000020313
     21        1           0.000000902   -0.000001071   -0.000001849
     22        1           0.000001690    0.000001000   -0.000000650
     23        1          -0.000000612   -0.000000428    0.000000605
     24        1          -0.000000989   -0.000000675    0.000000681
     25        1           0.000000589   -0.000000160    0.000000414
     26        1           0.000000327   -0.000000481   -0.000002371
     27        1           0.000000603   -0.000000529   -0.000001266
     28        1          -0.000001046    0.000000747   -0.000000492
     29        1           0.000000169    0.000000555    0.000000589
     30        1          -0.000000259    0.000000055    0.000000063
     31        1           0.000000008    0.000000483    0.000000733
     32        1          -0.000001170    0.000001886    0.000000684
     33        1           0.000002894    0.000004229   -0.000003425
     34        1           0.000002913   -0.000002065    0.000001966
     35        1          -0.000001301    0.000000399    0.000002583
     36        1           0.000000933   -0.000000716   -0.000000526
     37        1           0.000000730   -0.000001927    0.000000146
     38        1           0.000001006   -0.000000762    0.000000871
     39        1           0.000002226   -0.000001546   -0.000000053
     40        1           0.000000343    0.000002789    0.000001215
     41        1           0.000002086    0.000000902    0.000001561
     42        1           0.000000700   -0.000001305    0.000002002
     43        1           0.000001083    0.000000111   -0.000001394
     44        8           0.000025026    0.000007833    0.000021072
     45        1           0.000001645   -0.000011021    0.000004231
     46        1           0.000005615    0.000001941   -0.000017951
     47        6           0.000010232    0.000007323    0.000007251
     48        8          -0.000000701   -0.000004701   -0.000007365
     49        7          -0.000001396   -0.000007578   -0.000002100
     50        6          -0.000002712    0.000001052    0.000000064
     51        6           0.000003748   -0.000004703   -0.000001279
     52        8          -0.000012270   -0.000000314    0.000012073
     53        7          -0.000000780   -0.000002352    0.000000337
     54        1           0.000002883    0.000000251   -0.000003406
     55        1          -0.000000743    0.000000785    0.000000664
     56        1          -0.000000244   -0.000000393   -0.000003183
     57        1           0.000001775   -0.000000442    0.000000192
     58        6          -0.000004611    0.000000372    0.000002100
     59        1           0.000001898   -0.000000393   -0.000000959
     60        1          -0.000000563    0.000000988   -0.000001227
     61        1           0.000001093    0.000001936   -0.000003412
     62        6          -0.000004012   -0.000001207    0.000005045
     63        1          -0.000000851    0.000002892   -0.000002289
     64        1           0.000002411   -0.000001586   -0.000001712
     65        1           0.000000135    0.000000888    0.000001920
     66        6           0.000007917   -0.000005533   -0.000013375
     67        1          -0.000000760    0.000000348    0.000001855
     68        1          -0.000000526    0.000000977    0.000001311
     69        6          -0.000014122    0.000007771    0.000013971
     70        1           0.000000902   -0.000002865   -0.000002041
     71        1           0.000001140   -0.000000431   -0.000003039
     72        8          -0.000001235    0.000012548    0.000010548
     73        6           0.000021353   -0.000031005   -0.000006361
     74        7          -0.000006970    0.000007931   -0.000003031
     75        1          -0.000003754    0.000004544   -0.000002642
     76        1           0.000005518   -0.000003019    0.000007181
     77        6          -0.000001441    0.000002288    0.000006670
     78        1          -0.000000062   -0.000001545   -0.000001240
     79        1           0.000000155   -0.000000176   -0.000001163
     80        1           0.000000228    0.000000299   -0.000000480
     81       29          -0.000042046    0.000016665   -0.000054389
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000054389 RMS     0.000008230

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000043315 RMS     0.000004274
 Search for a local minimum.
 Step number  50 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   30   31   32   33   34
                                                     35   36   37   38   39
                                                     40   41   42   43   44
                                                     45   46   47   48   49
                                                     50
 DE=  8.29D-07 DEPred=-8.48D-08 R=-9.78D+00
 Trust test=-9.78D+00 RLast= 1.10D-02 DXMaxT set to 5.00D-02
 ITU= -1 -1 -1  0  1  1  1  1  1 -1 -1 -1 -1  0  1  1  1  1  1  1
 ITU=  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00037   0.00082   0.00123   0.00178   0.00221
     Eigenvalues ---    0.00231   0.00231   0.00234   0.00243   0.00304
     Eigenvalues ---    0.00334   0.00373   0.00440   0.00518   0.00617
     Eigenvalues ---    0.00740   0.00832   0.00943   0.01118   0.01176
     Eigenvalues ---    0.01221   0.01351   0.01375   0.01414   0.01476
     Eigenvalues ---    0.01632   0.01702   0.01810   0.01845   0.01858
     Eigenvalues ---    0.01958   0.02000   0.02044   0.02165   0.02182
     Eigenvalues ---    0.02231   0.02251   0.02311   0.02428   0.02495
     Eigenvalues ---    0.02574   0.02642   0.03037   0.03123   0.03422
     Eigenvalues ---    0.03588   0.03633   0.03745   0.03894   0.03966
     Eigenvalues ---    0.04071   0.04122   0.04162   0.04338   0.04356
     Eigenvalues ---    0.04658   0.04754   0.04761   0.04893   0.05204
     Eigenvalues ---    0.05237   0.05348   0.05386   0.05389   0.05397
     Eigenvalues ---    0.05432   0.05453   0.05478   0.05481   0.05517
     Eigenvalues ---    0.05526   0.05589   0.05965   0.06278   0.06545
     Eigenvalues ---    0.06903   0.07304   0.07387   0.07491   0.07641
     Eigenvalues ---    0.07703   0.08363   0.08460   0.08581   0.09078
     Eigenvalues ---    0.09338   0.09446   0.09581   0.09808   0.09925
     Eigenvalues ---    0.09942   0.10272   0.10643   0.11119   0.11952
     Eigenvalues ---    0.12212   0.12325   0.12637   0.12861   0.12936
     Eigenvalues ---    0.13210   0.13434   0.13580   0.14572   0.14900
     Eigenvalues ---    0.15801   0.15893   0.15895   0.15965   0.15968
     Eigenvalues ---    0.15979   0.15991   0.15996   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16006
     Eigenvalues ---    0.16007   0.16011   0.16012   0.16016   0.16019
     Eigenvalues ---    0.16028   0.16040   0.16062   0.16076   0.16141
     Eigenvalues ---    0.16177   0.16224   0.16364   0.16822   0.18267
     Eigenvalues ---    0.20424   0.21355   0.21487   0.21733   0.21902
     Eigenvalues ---    0.22025   0.22174   0.22488   0.22878   0.22955
     Eigenvalues ---    0.23117   0.23205   0.23808   0.23928   0.24219
     Eigenvalues ---    0.24717   0.24876   0.24963   0.25171   0.25451
     Eigenvalues ---    0.25634   0.27167   0.27865   0.28082   0.28178
     Eigenvalues ---    0.28250   0.28277   0.28327   0.28645   0.29751
     Eigenvalues ---    0.30028   0.30768   0.31084   0.31726   0.31978
     Eigenvalues ---    0.33531   0.33601   0.33617   0.33626   0.33634
     Eigenvalues ---    0.33639   0.33647   0.33714   0.33754   0.33852
     Eigenvalues ---    0.33904   0.33935   0.33954   0.33959   0.33974
     Eigenvalues ---    0.33999   0.34013   0.34024   0.34047   0.34055
     Eigenvalues ---    0.34066   0.34105   0.34120   0.34156   0.34177
     Eigenvalues ---    0.34180   0.34199   0.34256   0.34274   0.34280
     Eigenvalues ---    0.34320   0.34429   0.35153   0.35516   0.36275
     Eigenvalues ---    0.36334   0.36385   0.36553   0.39417   0.39659
     Eigenvalues ---    0.42601   0.42738   0.43431   0.45298   0.45419
     Eigenvalues ---    0.45446   0.45610   0.45620   0.45842   0.45927
     Eigenvalues ---    0.49268   0.49430   0.49779   0.49875   0.52203
     Eigenvalues ---    0.53283   0.55088   0.55212   0.55535   0.56650
     Eigenvalues ---    0.72473   0.74512   0.75908   0.801651000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    50   49   48   47   46
 RFO step:  Lambda=-1.89013476D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.48995   -0.34886   -0.36152    0.14421    0.07622
 Iteration  1 RMS(Cart)=  0.00150401 RMS(Int)=  0.00000030
 Iteration  2 RMS(Cart)=  0.00000059 RMS(Int)=  0.00000008
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00000   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00000   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856  -0.00001   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00000   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00000   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00000   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00000   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248  -0.00001   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00000   0.00000   0.00000   0.00000   4.71564
    R1        2.91588   0.00000   0.00001   0.00001   0.00001   2.91589
    R2        2.07327   0.00000   0.00001   0.00000   0.00001   2.07328
    R3        2.07893   0.00000   0.00000   0.00000   0.00000   2.07892
    R4        2.07372   0.00000   0.00000   0.00000   0.00000   2.07372
    R5        2.91212   0.00000   0.00001  -0.00001   0.00000   2.91212
    R6        2.07734   0.00000  -0.00001   0.00000  -0.00001   2.07733
    R7        2.07339   0.00000   0.00000   0.00000   0.00000   2.07339
    R8        2.88170   0.00000  -0.00002   0.00000  -0.00002   2.88168
    R9        2.07576   0.00000  -0.00001   0.00000  -0.00002   2.07574
   R10        2.08028   0.00000   0.00001   0.00000   0.00001   2.08029
   R11        2.37401  -0.00001   0.00001   0.00001   0.00002   2.37403
   R12        2.56439   0.00000   0.00001  -0.00001   0.00000   2.56438
   R13        5.86793   0.00000  -0.00168  -0.00143  -0.00311   5.86482
   R14        2.05565   0.00000   0.00008   0.00015   0.00023   2.05588
   R15        2.91881   0.00000  -0.00002   0.00001   0.00000   2.91881
   R16        2.07127   0.00000   0.00000   0.00000   0.00000   2.07127
   R17        2.07100   0.00000   0.00000   0.00000   0.00000   2.07100
   R18        2.07303   0.00000   0.00001   0.00000   0.00001   2.07304
   R19        2.84388   0.00000  -0.00001   0.00001   0.00001   2.84388
   R20        2.08049   0.00000   0.00000   0.00000   0.00000   2.08049
   R21        2.08033   0.00000   0.00001   0.00000   0.00000   2.08033
   R22        2.61746  -0.00001  -0.00001  -0.00001  -0.00002   2.61744
   R23        2.66088   0.00002   0.00000   0.00002   0.00002   2.66091
   R24        2.65248   0.00001   0.00003   0.00001   0.00004   2.65252
   R25        2.03704   0.00000  -0.00001   0.00000  -0.00001   2.03703
   R26        2.59730  -0.00001  -0.00001  -0.00001  -0.00001   2.59729
   R27        1.91267   0.00000   0.00000   0.00000   0.00000   1.91267
   R28        2.53027   0.00000   0.00000  -0.00001   0.00000   2.53027
   R29        2.03651   0.00000   0.00000   0.00000   0.00000   2.03651
   R30        3.86919   0.00001   0.00005   0.00003   0.00008   3.86927
   R31        2.91575   0.00000   0.00000   0.00000  -0.00001   2.91574
   R32        2.07280   0.00000   0.00000   0.00000   0.00000   2.07280
   R33        2.07266   0.00000   0.00000   0.00000   0.00000   2.07266
   R34        2.07007   0.00000   0.00000   0.00000   0.00000   2.07007
   R35        2.84562   0.00000   0.00000   0.00000   0.00000   2.84562
   R36        2.07976   0.00000   0.00000   0.00000   0.00000   2.07976
   R37        2.07983   0.00000   0.00000   0.00000   0.00000   2.07983
   R38        2.61986   0.00000  -0.00001   0.00000  -0.00001   2.61984
   R39        2.65651   0.00001   0.00000   0.00001   0.00001   2.65651
   R40        2.64426   0.00001   0.00002   0.00000   0.00002   2.64428
   R41        2.03335   0.00000   0.00000   0.00000   0.00000   2.03335
   R42        2.59596   0.00000  -0.00001  -0.00001  -0.00002   2.59595
   R43        1.91282   0.00000   0.00000   0.00000   0.00000   1.91282
   R44        2.52746   0.00000   0.00000   0.00000   0.00000   2.52746
   R45        2.03527   0.00000   0.00000   0.00000   0.00000   2.03527
   R46        3.78054   0.00001  -0.00008   0.00002  -0.00006   3.78048
   R47        1.84943   0.00000   0.00002   0.00001   0.00002   1.84945
   R48        2.62750   0.00000  -0.00020  -0.00023  -0.00043   2.62707
   R49        3.63079   0.00001   0.00011   0.00002   0.00014   3.63093
   R50        2.38795   0.00000  -0.00001   0.00000  -0.00002   2.38793
   R51        2.59827  -0.00001   0.00003  -0.00001   0.00002   2.59829
   R52        2.86930   0.00000   0.00001   0.00000   0.00001   2.86931
   R53        4.80993   0.00000   0.00101   0.00002   0.00103   4.81096
   R54        2.76231   0.00000  -0.00002   0.00001  -0.00002   2.76229
   R55        1.91391   0.00000   0.00000   0.00000   0.00000   1.91391
   R56        2.89786   0.00000   0.00001   0.00000   0.00001   2.89787
   R57        2.07313   0.00000   0.00001   0.00000   0.00001   2.07314
   R58        2.07147   0.00000   0.00000   0.00000   0.00000   2.07147
   R59        2.42281   0.00001   0.00005   0.00000   0.00004   2.42285
   R60        2.54926   0.00000  -0.00005   0.00001  -0.00004   2.54922
   R61        4.45949   0.00000  -0.00102   0.00006  -0.00096   4.45853
   R62        1.91634   0.00000   0.00000   0.00000   0.00000   1.91634
   R63        2.78980   0.00000   0.00002   0.00000   0.00001   2.78981
   R64        2.06617   0.00000   0.00000   0.00000   0.00000   2.06617
   R65        2.06949   0.00000   0.00000   0.00001   0.00000   2.06949
   R66        2.07075   0.00000   0.00000   0.00000   0.00000   2.07075
   R67        2.07153   0.00000   0.00000   0.00001   0.00001   2.07154
   R68        2.06931   0.00000   0.00000  -0.00001  -0.00002   2.06929
   R69        2.06937   0.00000   0.00000   0.00000   0.00000   2.06937
   R70        2.08145   0.00000   0.00000   0.00000  -0.00001   2.08145
   R71        2.07512   0.00000   0.00000   0.00000   0.00000   2.07512
   R72        2.92605  -0.00001   0.00000   0.00000   0.00000   2.92605
   R73        2.91661   0.00000   0.00000  -0.00001   0.00000   2.91661
   R74        2.07933   0.00000  -0.00001   0.00000  -0.00001   2.07932
   R75        2.06887   0.00000   0.00000   0.00000   0.00000   2.06887
   R76        2.88171   0.00000  -0.00001   0.00000   0.00000   2.88171
   R77        2.39906  -0.00001  -0.00001  -0.00001  -0.00002   2.39904
   R78        4.20754   0.00001   0.00043   0.00000   0.00043   4.20797
   R79        2.57551   0.00001   0.00003   0.00001   0.00004   2.57555
   R80        1.90934   0.00000   0.00000   0.00000   0.00000   1.90934
   R81        1.93272  -0.00001  -0.00002  -0.00001  -0.00003   1.93269
   R82        2.07454   0.00000   0.00000   0.00000   0.00000   2.07453
   R83        2.07299   0.00000   0.00000   0.00000   0.00000   2.07299
   R84        2.07562   0.00000   0.00000   0.00000   0.00000   2.07563
    A1        1.93130   0.00000  -0.00001  -0.00001  -0.00002   1.93129
    A2        1.93857   0.00000   0.00000   0.00000  -0.00001   1.93856
    A3        1.93607   0.00000   0.00003   0.00000   0.00003   1.93610
    A4        1.89574   0.00000   0.00000   0.00001   0.00001   1.89575
    A5        1.88201   0.00000  -0.00002   0.00000  -0.00002   1.88199
    A6        1.87820   0.00000   0.00001   0.00000   0.00000   1.87820
    A7        1.97829   0.00000  -0.00005  -0.00001  -0.00006   1.97823
    A8        1.91042   0.00000   0.00002   0.00000   0.00001   1.91043
    A9        1.90722   0.00000   0.00001   0.00000   0.00001   1.90723
   A10        1.89395   0.00000   0.00003   0.00000   0.00003   1.89398
   A11        1.90045   0.00000   0.00000   0.00000   0.00000   1.90046
   A12        1.87043   0.00000   0.00000   0.00001   0.00001   1.87044
   A13        1.99434   0.00000  -0.00003  -0.00001  -0.00004   1.99430
   A14        1.94362   0.00000   0.00003   0.00000   0.00003   1.94365
   A15        1.92406   0.00000  -0.00001  -0.00001  -0.00002   1.92403
   A16        1.88806   0.00000   0.00002   0.00001   0.00003   1.88808
   A17        1.85736   0.00000  -0.00002   0.00000  -0.00002   1.85734
   A18        1.84882   0.00000   0.00002   0.00001   0.00003   1.84885
   A19        2.16637   0.00000   0.00000  -0.00001  -0.00001   2.16635
   A20        1.97459   0.00000   0.00004   0.00002   0.00006   1.97465
   A21        2.14189   0.00000  -0.00004  -0.00001  -0.00005   2.14184
   A22        1.60556   0.00001   0.00022   0.00019   0.00041   1.60597
   A23        1.99038   0.00000  -0.00008  -0.00009  -0.00017   1.99020
   A24        1.94426   0.00000   0.00002  -0.00001   0.00000   1.94427
   A25        1.92183   0.00000   0.00000   0.00001   0.00001   1.92184
   A26        1.93723   0.00000   0.00000   0.00000   0.00000   1.93723
   A27        1.89117   0.00000   0.00003  -0.00001   0.00003   1.89120
   A28        1.88261   0.00000  -0.00003   0.00001  -0.00003   1.88258
   A29        1.88491   0.00000  -0.00001   0.00000  -0.00002   1.88489
   A30        1.95911   0.00000   0.00000   0.00002   0.00001   1.95912
   A31        1.90506   0.00000   0.00003   0.00000   0.00002   1.90508
   A32        1.91145   0.00000   0.00000  -0.00001  -0.00001   1.91144
   A33        1.90838   0.00000  -0.00002   0.00000  -0.00002   1.90836
   A34        1.91887   0.00000   0.00000  -0.00001  -0.00001   1.91886
   A35        1.85818   0.00000   0.00000   0.00000   0.00000   1.85818
   A36        2.29539   0.00002   0.00002   0.00005   0.00007   2.29546
   A37        2.15389  -0.00002  -0.00002  -0.00003  -0.00006   2.15384
   A38        1.83333   0.00000   0.00001  -0.00001  -0.00001   1.83332
   A39        1.90590   0.00000   0.00000   0.00001   0.00001   1.90591
   A40        2.25582   0.00000  -0.00001   0.00001   0.00000   2.25582
   A41        2.11973   0.00000   0.00001  -0.00002  -0.00001   2.11972
   A42        1.90096   0.00000   0.00000   0.00001   0.00001   1.90096
   A43        2.18944   0.00000   0.00001  -0.00002   0.00000   2.18943
   A44        2.19259   0.00000  -0.00001   0.00001   0.00000   2.19259
   A45        1.90659   0.00000   0.00000   0.00000   0.00001   1.90660
   A46        2.18852   0.00000   0.00000   0.00001   0.00001   2.18853
   A47        2.18748   0.00000   0.00000  -0.00001  -0.00002   2.18746
   A48        1.87795   0.00000  -0.00001  -0.00001  -0.00001   1.87793
   A49        2.12122  -0.00001  -0.00007   0.00000  -0.00007   2.12115
   A50        2.27111   0.00001   0.00003   0.00000   0.00003   2.27113
   A51        1.94078   0.00000  -0.00001   0.00000  -0.00001   1.94078
   A52        1.94130   0.00000   0.00001   0.00000   0.00001   1.94131
   A53        1.92311   0.00000   0.00000   0.00000   0.00001   1.92312
   A54        1.89064   0.00000   0.00000   0.00000  -0.00001   1.89064
   A55        1.88417   0.00000   0.00001   0.00001   0.00002   1.88418
   A56        1.88181   0.00000  -0.00001  -0.00001  -0.00002   1.88179
   A57        1.97271   0.00000   0.00001  -0.00001   0.00000   1.97271
   A58        1.90428   0.00000   0.00001  -0.00001   0.00000   1.90428
   A59        1.90507   0.00000   0.00000   0.00001   0.00002   1.90508
   A60        1.91099   0.00000  -0.00001   0.00000  -0.00001   1.91098
   A61        1.91035   0.00000  -0.00001   0.00000  -0.00001   1.91034
   A62        1.85684   0.00000   0.00000   0.00000   0.00000   1.85684
   A63        2.31499   0.00001   0.00001   0.00000   0.00002   2.31500
   A64        2.13970  -0.00001  -0.00002  -0.00001  -0.00002   2.13967
   A65        1.82849   0.00000   0.00000   0.00000   0.00000   1.82849
   A66        1.91219   0.00000   0.00000   0.00000   0.00000   1.91219
   A67        2.25377   0.00000   0.00000   0.00000   0.00000   2.25377
   A68        2.11714   0.00000   0.00000   0.00000   0.00000   2.11714
   A69        1.90087   0.00000   0.00000   0.00000   0.00000   1.90087
   A70        2.18939   0.00000   0.00001   0.00000   0.00001   2.18940
   A71        2.19285   0.00000  -0.00001   0.00001  -0.00001   2.19285
   A72        1.91025   0.00000   0.00001   0.00000   0.00001   1.91026
   A73        2.18849   0.00000   0.00000   0.00000   0.00001   2.18849
   A74        2.18437   0.00000  -0.00001  -0.00001  -0.00002   2.18435
   A75        1.87297   0.00000  -0.00001   0.00000  -0.00001   1.87296
   A76        2.20125  -0.00001  -0.00010  -0.00003  -0.00013   2.20112
   A77        2.20812   0.00002   0.00011   0.00003   0.00014   2.20826
   A78        1.87221   0.00000  -0.00022  -0.00012  -0.00034   1.87188
   A79        1.93857  -0.00001  -0.00024   0.00003  -0.00021   1.93836
   A80        2.02443   0.00001   0.00013   0.00003   0.00016   2.02459
   A81        1.62239   0.00000   0.00057   0.00034   0.00092   1.62331
   A82        2.12153   0.00000   0.00003  -0.00001   0.00002   2.12155
   A83        2.12681   0.00000   0.00001   0.00001   0.00001   2.12682
   A84        2.03480   0.00000  -0.00003   0.00000  -0.00003   2.03477
   A85        2.18877  -0.00001  -0.00048  -0.00002  -0.00050   2.18827
   A86        2.13289   0.00000   0.00000   0.00001   0.00001   2.13290
   A87        2.07565   0.00000  -0.00003   0.00000  -0.00003   2.07562
   A88        2.07228   0.00000   0.00002  -0.00001   0.00001   2.07229
   A89        1.99913  -0.00001   0.00002  -0.00001   0.00000   1.99913
   A90        1.89930   0.00000  -0.00001   0.00002   0.00000   1.89931
   A91        1.90570   0.00000   0.00004  -0.00001   0.00003   1.90573
   A92        1.81727   0.00000  -0.00008   0.00002  -0.00005   1.81722
   A93        1.93631   0.00000   0.00001  -0.00001   0.00000   1.93632
   A94        1.90232   0.00000   0.00002  -0.00001   0.00000   1.90232
   A95        2.11458   0.00000  -0.00005   0.00002  -0.00003   2.11455
   A96        2.02355  -0.00001   0.00003   0.00000   0.00003   2.02358
   A97        2.14388   0.00001   0.00001  -0.00002   0.00000   2.14387
   A98        1.98625  -0.00001   0.00004   0.00003   0.00007   1.98631
   A99        2.05968   0.00000  -0.00004   0.00001  -0.00002   2.05965
   A100       2.16425   0.00001   0.00005  -0.00001   0.00004   2.16429
   A101       2.04819   0.00000  -0.00002   0.00001  -0.00001   2.04819
   A102       1.89428   0.00000  -0.00001   0.00000  -0.00001   1.89427
   A103       1.92221   0.00000  -0.00001   0.00002   0.00001   1.92222
   A104       1.92195   0.00000  -0.00001  -0.00002  -0.00003   1.92192
   A105       1.89501   0.00000   0.00001   0.00000   0.00001   1.89502
   A106       1.90752   0.00000   0.00001  -0.00003  -0.00002   1.90750
   A107       1.92236   0.00000   0.00001   0.00003   0.00004   1.92240
   A108       1.90257   0.00000  -0.00001   0.00002   0.00001   1.90258
   A109       1.90577   0.00000   0.00001  -0.00002   0.00000   1.90577
   A110       1.97838   0.00000   0.00000  -0.00001  -0.00001   1.97836
   A111       1.87324   0.00000   0.00000   0.00001   0.00001   1.87325
   A112       1.89527   0.00000  -0.00001  -0.00002  -0.00003   1.89524
   A113       1.90574   0.00000   0.00001   0.00002   0.00003   1.90576
   A114       1.84250   0.00000   0.00001  -0.00001   0.00000   1.84250
   A115       1.93284   0.00000   0.00000   0.00000   0.00000   1.93284
   A116       1.91822   0.00000   0.00000  -0.00002  -0.00002   1.91821
   A117       1.88018   0.00000  -0.00001   0.00001   0.00000   1.88019
   A118       1.90696   0.00000   0.00000   0.00000   0.00000   1.90695
   A119       1.97765   0.00000   0.00000   0.00001   0.00001   1.97767
   A120       1.91867   0.00000  -0.00002   0.00000  -0.00002   1.91865
   A121       1.92274   0.00000   0.00001  -0.00001   0.00000   1.92273
   A122       2.02184   0.00001  -0.00005   0.00003  -0.00003   2.02182
   A123       1.86359   0.00000   0.00004  -0.00002   0.00003   1.86361
   A124       1.87157   0.00000   0.00003   0.00002   0.00005   1.87162
   A125       1.85802  -0.00001  -0.00001  -0.00002  -0.00002   1.85800
   A126       2.35441   0.00004  -0.00002   0.00010   0.00009   2.35449
   A127       2.10661   0.00000   0.00002   0.00001   0.00004   2.10664
   A128       2.06793   0.00001  -0.00002   0.00002   0.00000   2.06793
   A129       2.10840  -0.00001   0.00000  -0.00003  -0.00003   2.10837
   A130       2.11339   0.00001   0.00000   0.00003   0.00003   2.11342
   A131       2.06640   0.00000   0.00000  -0.00001  -0.00001   2.06639
   A132       2.09897   0.00000   0.00002  -0.00003  -0.00001   2.09896
   A133       1.93127   0.00000   0.00001   0.00000   0.00001   1.93128
   A134       1.93567   0.00000   0.00000  -0.00001   0.00000   1.93567
   A135       1.94574   0.00000   0.00000   0.00000   0.00000   1.94574
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   A137       1.88220   0.00000  -0.00001   0.00000   0.00000   1.88219
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   A140       1.57946   0.00000  -0.00003   0.00003  -0.00001   1.57946
   A141       1.50961   0.00000  -0.00024   0.00002  -0.00022   1.50939
   A142       1.66835  -0.00001  -0.00027  -0.00005  -0.00032   1.66803
   A143       2.97151   0.00000   0.00015  -0.00004   0.00011   2.97161
   A144       1.45079   0.00000   0.00002   0.00002   0.00004   1.45083
   A145       1.55421  -0.00001   0.00005  -0.00004   0.00001   1.55422
   A146       1.53342   0.00000   0.00013  -0.00006   0.00007   1.53350
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   D10       -1.23400   0.00000   0.00014   0.00001   0.00015  -1.23384
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   D12        2.95861   0.00000   0.00020   0.00002   0.00022   2.95884
   D13        2.92309   0.00000   0.00014   0.00002   0.00016   2.92324
   D14       -1.21438   0.00000   0.00016   0.00003   0.00019  -1.21419
   D15        0.83251   0.00000   0.00020   0.00003   0.00023   0.83274
   D16        0.89270   0.00000   0.00012   0.00001   0.00013   0.89283
   D17        3.03842   0.00000   0.00014   0.00002   0.00016   3.03858
   D18       -1.19787   0.00000   0.00018   0.00002   0.00020  -1.19768
   D19       -0.27453   0.00000  -0.00082  -0.00026  -0.00108  -0.27562
   D20        2.89453   0.00000  -0.00083  -0.00022  -0.00105   2.89348
   D21       -2.45010   0.00000  -0.00085  -0.00027  -0.00112  -2.45121
   D22        0.71897   0.00000  -0.00086  -0.00023  -0.00109   0.71788
   D23        1.85306   0.00000  -0.00087  -0.00028  -0.00115   1.85191
   D24       -1.26106   0.00000  -0.00088  -0.00024  -0.00112  -1.26218
   D25       -2.83955   0.00000  -0.00007  -0.00006  -0.00012  -2.83967
   D26        0.27202   0.00000  -0.00005  -0.00010  -0.00015   0.27187
   D27        3.02173   0.00000  -0.00013   0.00000  -0.00013   3.02160
   D28       -0.09283   0.00000  -0.00014   0.00004  -0.00010  -0.09293
   D29       -0.63701   0.00000   0.00058   0.00025   0.00083  -0.63618
   D30       -0.51919   0.00000   0.00089   0.00031   0.00121  -0.51799
   D31        1.67394  -0.00001   0.00046   0.00021   0.00067   1.67460
   D32       -0.98890   0.00000   0.00017  -0.00007   0.00010  -0.98880
   D33        1.12979   0.00000   0.00016  -0.00005   0.00011   1.12989
   D34       -3.12539   0.00000   0.00018  -0.00006   0.00012  -3.12527
   D35       -3.08757   0.00000   0.00012  -0.00006   0.00006  -3.08751
   D36       -0.96889   0.00000   0.00011  -0.00005   0.00007  -0.96882
   D37        1.05912   0.00000   0.00012  -0.00005   0.00008   1.05920
   D38        1.10932   0.00000   0.00014  -0.00006   0.00007   1.10939
   D39       -3.05518   0.00000   0.00013  -0.00005   0.00008  -3.05510
   D40       -1.02717   0.00000   0.00014  -0.00005   0.00009  -1.02708
   D41        0.07475   0.00000  -0.00071  -0.00019  -0.00090   0.07385
   D42       -3.10894   0.00000  -0.00072  -0.00010  -0.00082  -3.10976
   D43       -2.04203   0.00000  -0.00073  -0.00020  -0.00093  -2.04296
   D44        1.05746   0.00000  -0.00074  -0.00011  -0.00084   1.05662
   D45        2.20703   0.00000  -0.00071  -0.00020  -0.00091   2.20612
   D46       -0.97666   0.00000  -0.00072  -0.00010  -0.00083  -0.97749
   D47        3.10330   0.00000  -0.00003   0.00005   0.00002   3.10331
   D48        0.02523   0.00000   0.00002   0.00006   0.00008   0.02531
   D49       -0.00191   0.00000  -0.00002  -0.00003  -0.00005  -0.00196
   D50       -3.07998   0.00000   0.00003  -0.00002   0.00001  -3.07996
   D51       -3.10158   0.00000   0.00003  -0.00001   0.00002  -3.10156
   D52        0.01958   0.00000   0.00005  -0.00003   0.00002   0.01960
   D53        0.00737   0.00000   0.00003   0.00006   0.00009   0.00746
   D54        3.12854   0.00000   0.00004   0.00004   0.00008   3.12862
   D55       -0.00433   0.00000   0.00001  -0.00001   0.00000  -0.00433
   D56       -2.99026   0.00000   0.00028   0.00002   0.00030  -2.98996
   D57        3.07961   0.00000  -0.00004  -0.00002  -0.00006   3.07955
   D58        0.09367   0.00000   0.00024   0.00001   0.00024   0.09391
   D59       -0.01040   0.00000  -0.00002  -0.00007  -0.00009  -0.01050
   D60        3.09557   0.00000  -0.00008   0.00001  -0.00007   3.09551
   D61       -3.13152   0.00000  -0.00004  -0.00005  -0.00009  -3.13161
   D62       -0.02554   0.00000  -0.00009   0.00003  -0.00006  -0.02561
   D63        0.00900   0.00000   0.00001   0.00005   0.00006   0.00906
   D64        2.97692   0.00000  -0.00031   0.00002  -0.00029   2.97663
   D65       -3.09700   0.00000   0.00006  -0.00003   0.00003  -3.09697
   D66       -0.12908   0.00000  -0.00026  -0.00006  -0.00032  -0.12940
   D67       -2.16155   0.00000  -0.00001   0.00023   0.00023  -2.16132
   D68        1.03757   0.00000   0.00006   0.00015   0.00021   1.03778
   D69        2.68190   0.00000   0.00000   0.00021   0.00021   2.68211
   D70       -0.61379   0.00000   0.00007   0.00017   0.00024  -0.61355
   D71        1.17453   0.00000   0.00034   0.00027   0.00061   1.17514
   D72       -1.90954   0.00000   0.00041   0.00018   0.00060  -1.90894
   D73       -0.26521   0.00000   0.00035   0.00025   0.00060  -0.26461
   D74        2.72228   0.00000   0.00042   0.00021   0.00063   2.72291
   D75       -1.05262   0.00000   0.00006   0.00002   0.00008  -1.05254
   D76        3.10005   0.00000   0.00007   0.00003   0.00010   3.10015
   D77        1.07764   0.00000   0.00006   0.00002   0.00008   1.07772
   D78        1.05621   0.00000   0.00005   0.00002   0.00008   1.05629
   D79       -1.07431   0.00000   0.00006   0.00003   0.00009  -1.07422
   D80       -3.09672   0.00000   0.00005   0.00002   0.00008  -3.09664
   D81       -3.14110   0.00000   0.00005   0.00001   0.00006  -3.14104
   D82        1.01157   0.00000   0.00006   0.00001   0.00007   1.01164
   D83       -1.01084   0.00000   0.00005   0.00001   0.00006  -1.01078
   D84       -0.08270   0.00000  -0.00031  -0.00063  -0.00094  -0.08363
   D85        3.06509   0.00000  -0.00027  -0.00056  -0.00083   3.06426
   D86        2.04405   0.00000  -0.00031  -0.00064  -0.00095   2.04311
   D87       -1.09135   0.00000  -0.00026  -0.00057  -0.00083  -1.09218
   D88       -2.20999   0.00000  -0.00032  -0.00064  -0.00095  -2.21094
   D89        0.93779   0.00000  -0.00027  -0.00057  -0.00084   0.93695
   D90       -3.13755   0.00000   0.00007   0.00005   0.00012  -3.13743
   D91       -0.01064   0.00000   0.00000   0.00005   0.00005  -0.01058
   D92       -0.00135   0.00000   0.00003  -0.00001   0.00002  -0.00133
   D93        3.12556   0.00000  -0.00004   0.00000  -0.00005   3.12552
   D94        3.13617   0.00000  -0.00005  -0.00004  -0.00010   3.13608
   D95        0.00670   0.00000  -0.00018  -0.00002  -0.00020   0.00649
   D96       -0.00071   0.00000  -0.00002   0.00001  -0.00001  -0.00072
   D97       -3.13019   0.00000  -0.00015   0.00003  -0.00012  -3.13030
   D98        0.00297   0.00000  -0.00004   0.00001  -0.00002   0.00294
   D99        3.10256   0.00000   0.00001  -0.00001   0.00000   3.10256
   D100      -3.12530   0.00000   0.00003   0.00001   0.00004  -3.12526
   D101      -0.02570   0.00000   0.00008  -0.00002   0.00006  -0.02564
   D102       0.00261   0.00000   0.00000   0.00000   0.00000   0.00260
   D103      -3.12587   0.00000   0.00005  -0.00003   0.00002  -3.12585
   D104       3.13206   0.00000   0.00013  -0.00002   0.00010   3.13216
   D105       0.00358   0.00000   0.00018  -0.00005   0.00013   0.00370
   D106      -0.00339   0.00000   0.00002  -0.00001   0.00002  -0.00337
   D107      -3.10277   0.00000  -0.00002   0.00002   0.00000  -3.10277
   D108       3.12513   0.00000  -0.00003   0.00002  -0.00001   3.12512
   D109       0.02575   0.00000  -0.00007   0.00005  -0.00002   0.02572
   D110       0.33959   0.00000   0.00005  -0.00008  -0.00004   0.33955
   D111       3.13462   0.00000  -0.00072   0.00053  -0.00018   3.13444
   D112       1.82958   0.00000  -0.00017  -0.00006  -0.00024   1.82934
   D113      -2.95440   0.00000   0.00009  -0.00001   0.00008  -2.95432
   D114      -1.32423   0.00001   0.00029  -0.00003   0.00027  -1.32396
   D115      -2.85190   0.00000   0.00010  -0.00012  -0.00001  -2.85191
   D116      -0.05686   0.00000  -0.00066   0.00050  -0.00016  -0.05702
   D117      -1.36190   0.00000  -0.00011  -0.00010  -0.00022  -1.36212
   D118       0.13730   0.00000   0.00015  -0.00005   0.00010   0.13740
   D119       1.76747   0.00001   0.00035  -0.00006   0.00029   1.76776
   D120       0.38656   0.00000  -0.00039  -0.00005  -0.00044   0.38611
   D121      -1.84231  -0.00001  -0.00023  -0.00003  -0.00026  -1.84257
   D122       0.22372   0.00000  -0.00057  -0.00037  -0.00094   0.22278
   D123      -2.57543   0.00000   0.00019  -0.00098  -0.00079  -2.57622
   D124      -1.28636   0.00000  -0.00033  -0.00039  -0.00072  -1.28708
   D125      -2.77181   0.00000  -0.00063  -0.00042  -0.00105  -2.77286
   D126       1.89307  -0.00001  -0.00085  -0.00041  -0.00126   1.89182
   D127      -1.91965   0.00000  -0.00018  -0.00026  -0.00044  -1.92009
   D128       1.56438   0.00000   0.00058  -0.00087  -0.00028   1.56410
   D129       2.85346   0.00000   0.00006  -0.00028  -0.00022   2.85324
   D130       1.36801   0.00000  -0.00023  -0.00032  -0.00055   1.36746
   D131      -0.25029  -0.00001  -0.00045  -0.00030  -0.00075  -0.25105
   D132       0.88107   0.00000  -0.00018   0.00001  -0.00017   0.88090
   D133      -2.27099   0.00000  -0.00014  -0.00015  -0.00028  -2.27127
   D134       0.10408   0.00000   0.00019  -0.00008   0.00010   0.10418
   D135      -3.11232   0.00000   0.00007  -0.00011  -0.00004  -3.11235
   D136      -3.02758   0.00000   0.00014   0.00007   0.00021  -3.02736
   D137       0.03921   0.00000   0.00003   0.00004   0.00007   0.03929
   D138      -1.11988   0.00000  -0.00035  -0.00086  -0.00121  -1.12109
   D139       0.92159   0.00000  -0.00034  -0.00084  -0.00119   0.92041
   D140       3.05029   0.00000  -0.00032  -0.00084  -0.00116   3.04913
   D141       2.01174   0.00000  -0.00031  -0.00101  -0.00132   2.01043
   D142      -2.22997   0.00000  -0.00030  -0.00099  -0.00130  -2.23126
   D143      -0.10127   0.00000  -0.00028  -0.00099  -0.00127  -0.10254
   D144       3.06432   0.00000  -0.00016   0.00001  -0.00015   3.06417
   D145       1.33318   0.00000  -0.00003  -0.00003  -0.00007   1.33311
   D146      -1.64390  -0.00001  -0.00021   0.00004  -0.00017  -1.64407
   D147      -0.22969   0.00000  -0.00005   0.00002  -0.00004  -0.22973
   D148      -1.61992   0.00000  -0.00042  -0.00006  -0.00049  -1.62040
   D149       0.40538   0.00000  -0.00052  -0.00003  -0.00055   0.40483
   D150       2.47994   0.00000  -0.00048  -0.00004  -0.00052   2.47942
   D151       1.59634   0.00000  -0.00031  -0.00004  -0.00035   1.59600
   D152      -2.66155   0.00000  -0.00040  -0.00001  -0.00041  -2.66195
   D153      -0.58699   0.00000  -0.00036  -0.00001  -0.00038  -0.58737
   D154       0.74463   0.00000   0.00012   0.00023   0.00035   0.74498
   D155      -2.44781   0.00000   0.00014   0.00016   0.00030  -2.44751
   D156      -1.32751   0.00000   0.00018   0.00020   0.00038  -1.32713
   D157       1.76324   0.00000   0.00019   0.00013   0.00033   1.76357
   D158       2.91177   0.00000   0.00020   0.00020   0.00040   2.91217
   D159      -0.28067   0.00000   0.00021   0.00014   0.00035  -0.28032
   D160       0.95301   0.00000  -0.00005  -0.00025  -0.00030   0.95272
   D161      -2.13417   0.00000  -0.00006  -0.00018  -0.00024  -2.13441
   D162       0.02789   0.00000   0.00002   0.00008   0.00011   0.02800
   D163      -2.94991   0.00000   0.00004   0.00001   0.00005  -2.94986
   D164       3.11771   0.00000   0.00004   0.00002   0.00005   3.11776
   D165       0.13990   0.00000   0.00005  -0.00006   0.00000   0.13990
   D166      -2.56052   0.00000   0.00011   0.00008   0.00019  -2.56034
   D167       0.54803   0.00000   0.00000   0.00016   0.00016   0.54819
   D168      -1.10885   0.00000   0.00012   0.00010   0.00022  -1.10863
   D169       2.19028   0.00000  -0.00002   0.00013   0.00011   2.19040
   D170      -3.06759   0.00000   0.00025  -0.00040  -0.00015  -3.06775
   D171      -0.99525   0.00000   0.00024  -0.00039  -0.00014  -0.99539
   D172       1.12819   0.00000   0.00024  -0.00035  -0.00011   1.12808
   D173       0.23680   0.00000   0.00027  -0.00048  -0.00021   0.23659
   D174       2.30914   0.00000   0.00026  -0.00046  -0.00020   2.30894
   D175      -1.85061   0.00000   0.00026  -0.00043  -0.00017  -1.85077
   D176       1.06819   0.00000   0.00000  -0.00016  -0.00016   1.06803
   D177       3.11724   0.00000   0.00005  -0.00019  -0.00014   3.11710
   D178      -1.05625   0.00000   0.00001  -0.00020  -0.00019  -1.05644
   D179      -0.93864   0.00000   0.00000  -0.00016  -0.00016  -0.93881
   D180       1.11041   0.00000   0.00005  -0.00020  -0.00015   1.11026
   D181      -3.06308   0.00000   0.00001  -0.00021  -0.00020  -3.06328
   D182      -3.05024   0.00000   0.00000  -0.00018  -0.00017  -3.05042
   D183      -1.00120   0.00000   0.00005  -0.00021  -0.00016  -1.00135
   D184       1.10850   0.00000   0.00001  -0.00022  -0.00021   1.10830
   D185      -3.07462   0.00000   0.00014  -0.00005   0.00009  -3.07452
   D186      -0.98623   0.00000   0.00014  -0.00004   0.00009  -0.98614
   D187       1.11390   0.00000   0.00014  -0.00004   0.00009   1.11400
   D188      -1.06056   0.00000   0.00015  -0.00007   0.00008  -1.06048
   D189       1.02782   0.00000   0.00015  -0.00006   0.00009   1.02791
   D190       3.12796   0.00000   0.00015  -0.00006   0.00008   3.12804
   D191       1.03587   0.00000   0.00014  -0.00004   0.00010   1.03596
   D192       3.12425   0.00000   0.00014  -0.00004   0.00010   3.12435
   D193      -1.05880   0.00000   0.00014  -0.00004   0.00010  -1.05870
   D194      -2.41337   0.00000   0.00036   0.00000   0.00036  -2.41301
   D195       0.75168   0.00000   0.00025   0.00000   0.00025   0.75193
   D196       1.72046   0.00000   0.00039  -0.00003   0.00036   1.72082
   D197      -1.39768   0.00000   0.00028  -0.00003   0.00025  -1.39742
   D198      -0.26921   0.00000   0.00033  -0.00001   0.00032  -0.26889
   D199       2.89584   0.00000   0.00022  -0.00001   0.00021   2.89605
   D200       3.10898   0.00000   0.00021   0.00005   0.00025   3.10923
   D201      -0.05662   0.00000   0.00032   0.00005   0.00036  -0.05626
   D202      -3.05280   0.00000  -0.00029  -0.00013  -0.00042  -3.05322
   D203      -1.33340   0.00000  -0.00043  -0.00008  -0.00051  -1.33391
   D204       1.64307   0.00000  -0.00023  -0.00015  -0.00038   1.64269
   D205       0.21857  -0.00001  -0.00037  -0.00012  -0.00050   0.21807
   D206      -0.01439   0.00000  -0.00005   0.00006   0.00001  -0.01438
   D207       3.02650   0.00000   0.00021   0.00000   0.00020   3.02671
   D208      -3.13250   0.00000  -0.00016   0.00006  -0.00010  -3.13259
   D209      -0.09161   0.00000   0.00010   0.00000   0.00010  -0.09151
         Item               Value     Threshold  Converged?
 Maximum Force            0.000043     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.005876     0.001800     NO 
 RMS     Displacement     0.001504     0.001200     NO 
 Predicted change in Energy=-5.639565D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.938093    0.887814    1.047143
      2          6           0       -6.211812   -0.175008   -0.037481
      3          6           0       -5.152672   -1.293668   -0.077313
      4          6           0       -3.793100   -0.850846   -0.607265
      5          8           0       -3.597685    0.214661   -1.243468
      6          8           0       -2.804554   -1.744983   -0.352744
      7          6           0       -3.112329    3.769304   -2.618260
      8          6           0       -1.772661    3.847641   -3.383009
      9          6           0       -0.736233    2.916831   -2.813632
     10          6           0       -0.805442    1.975261   -1.800158
     11          7           0        0.579254    2.826041   -3.307564
     12          6           0        1.251810    1.852904   -2.607762
     13          7           0        0.435252    1.329007   -1.684949
     14          6           0        3.941820    4.319701    1.663317
     15          6           0        4.344773    2.972241    2.297871
     16          6           0        3.575545    1.804531    1.739047
     17          6           0        2.527245    1.716165    0.836132
     18          7           0        3.844110    0.474752    2.107474
     19          6           0        2.977772   -0.356007    1.439345
     20          7           0        2.171882    0.374162    0.660737
     21          1           0       -4.980463    1.390646    0.863298
     22          1           0       -5.909391    0.432877    2.048378
     23          1           0       -6.724062    1.653602    1.052788
     24          1           0       -7.196020   -0.632161    0.137876
     25          1           0       -6.251284    0.311893   -1.019926
     26          1           0       -5.004708   -1.740135    0.915326
     27          1           0       -5.489129   -2.113581   -0.730303
     28          1           0       -3.505203    2.746172   -2.603617
     29          1           0       -3.856462    4.417995   -3.094202
     30          1           0       -2.991314    4.098218   -1.578746
     31          1           0       -1.945575    3.597387   -4.441101
     32          1           0       -1.398471    4.882790   -3.364317
     33          1           0       -1.649541    1.684008   -1.196302
     34          1           0        0.960121    3.375468   -4.067496
     35          1           0        2.264718    1.536402   -2.795456
     36          1           0        4.121497    4.318030    0.581257
     37          1           0        2.881155    4.538803    1.836430
     38          1           0        4.528308    5.134419    2.101774
     39          1           0        4.190907    3.026272    3.386283
     40          1           0        5.422256    2.808650    2.144302
     41          1           0        2.006422    2.504320    0.321023
     42          1           0        4.553450    0.180141    2.766742
     43          1           0        2.942325   -1.428105    1.535863
     44          8           0       -0.654273   -1.264223   -1.483893
     45          1           0       -0.868094   -0.798745   -2.317823
     46          1           0       -1.855027   -1.501967   -0.824892
     47          6           0        3.355666   -1.958178   -1.875269
     48          8           0        2.586202   -0.969272   -2.038891
     49          7           0        2.864901   -3.218829   -1.629480
     50          6           0        1.434940   -3.519464   -1.668523
     51          6           0        0.724426   -3.412810   -0.313764
     52          8           0        0.966776   -2.441868    0.487713
     53          7           0       -0.201050   -4.359974   -0.056577
     54          1           0        0.932795   -2.770800   -2.293739
     55          1           0        1.287218   -4.511241   -2.111422
     56          1           0        3.518124   -3.978062   -1.479073
     57          1           0       -0.347678   -5.083696   -0.751622
     58          6           0       -1.149845   -4.302099    1.072983
     59          1           0       -1.730280   -5.228570    1.087128
     60          1           0       -0.604878   -4.217347    2.019098
     61          1           0       -1.829288   -3.451041    0.951271
     62          6           0        4.865753   -1.820088   -1.952886
     63          1           0        5.145296   -1.522755   -2.970302
     64          1           0        5.189200   -1.020061   -1.278784
     65          1           0        5.399528   -2.742082   -1.699547
     66          6           0       -1.748628    0.775274    4.607135
     67          1           0       -1.703486   -0.231688    5.051198
     68          1           0       -2.586696    1.280001    5.105864
     69          6           0       -2.078694    0.694187    3.096500
     70          1           0       -3.062001    0.221934    2.952241
     71          1           0       -2.145798    1.700395    2.670322
     72          8           0       -0.732820    0.365732    1.097828
     73          6           0       -1.078739   -0.072803    2.237873
     74          7           0       -0.586737   -1.252706    2.710438
     75          1           0       -0.865010   -1.609615    3.613791
     76          1           0        0.002900   -1.815906    2.093088
     77          6           0       -0.442310    1.540714    4.906672
     78          1           0       -0.500989    2.569636    4.528474
     79          1           0       -0.255989    1.589394    5.986617
     80          1           0        0.424108    1.057709    4.435024
     81         29           0        0.680996   -0.310922   -0.483858
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0988142      0.0753180      0.0711445
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5105.9875494430 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33582 LenP2D=  121774.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000312    0.000088    0.000056 Ang=   0.04 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48893761     A.U. after   11 cycles
            NFock= 11  Conv=0.40D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33582 LenP2D=  121774.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001148    0.000000469   -0.000002231
      3        6          -0.000001485    0.000002701   -0.000000100
      4        6          -0.000000171   -0.000012523    0.000001755
      5        8          -0.000001131    0.000011348    0.000000503
      6        8          -0.000012921   -0.000001082   -0.000002520
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000007964   -0.000006710   -0.000004227
      9        6           0.000018495    0.000007168    0.000013722
     10        6          -0.000002343   -0.000007453   -0.000001706
     11        7          -0.000017819    0.000005303   -0.000009490
     12        6           0.000007183   -0.000005903   -0.000000969
     13        7           0.000004832    0.000001113    0.000002182
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000002037   -0.000000290    0.000000154
     16        6           0.000001060   -0.000008866   -0.000001331
     17        6           0.000000074    0.000002340    0.000006496
     18        7          -0.000006226    0.000009417   -0.000008570
     19        6           0.000000076   -0.000007454    0.000003439
     20        7           0.000010946    0.000012590    0.000023546
     21        1           0.000001429   -0.000000341   -0.000000717
     22        1           0.000001231    0.000001163   -0.000000031
     23        1           0.000000506    0.000000305   -0.000000419
     24        1           0.000000167    0.000000423    0.000000692
     25        1          -0.000000166    0.000000217    0.000000400
     26        1           0.000000752   -0.000000665   -0.000001041
     27        1           0.000002044   -0.000001228   -0.000000288
     28        1          -0.000000689   -0.000000002   -0.000002883
     29        1           0.000000460    0.000000521   -0.000000262
     30        1          -0.000001101   -0.000001096   -0.000000655
     31        1           0.000001652    0.000001180    0.000001120
     32        1          -0.000000647    0.000001398   -0.000000313
     33        1          -0.000000636    0.000003029   -0.000002436
     34        1           0.000003317   -0.000001446   -0.000000590
     35        1          -0.000000630    0.000000800    0.000002946
     36        1           0.000000767   -0.000000250    0.000000153
     37        1           0.000000013   -0.000000821    0.000000236
     38        1           0.000000489   -0.000000947    0.000001010
     39        1           0.000001277   -0.000001945    0.000000479
     40        1           0.000000765    0.000001765    0.000001379
     41        1           0.000001220    0.000000363   -0.000000695
     42        1           0.000001639   -0.000001751    0.000003905
     43        1          -0.000000152    0.000000309   -0.000001352
     44        8           0.000014529   -0.000012058    0.000019941
     45        1           0.000000993   -0.000001656   -0.000000762
     46        1           0.000015952    0.000009140   -0.000000678
     47        6           0.000002304    0.000009668    0.000001648
     48        8           0.000005942   -0.000005814   -0.000001637
     49        7          -0.000005486   -0.000008814   -0.000002615
     50        6           0.000003950    0.000000814    0.000003683
     51        6          -0.000008268   -0.000016543    0.000000484
     52        8          -0.000004005   -0.000003017    0.000006391
     53        7           0.000005876    0.000007997   -0.000000891
     54        1           0.000000478    0.000002392   -0.000004432
     55        1          -0.000000307    0.000001348    0.000001090
     56        1           0.000001328    0.000000584   -0.000003154
     57        1           0.000002211   -0.000000140    0.000000281
     58        6          -0.000005978    0.000000017    0.000000440
     59        1           0.000001226    0.000000402    0.000000014
     60        1          -0.000000320    0.000000335   -0.000000880
     61        1           0.000001694    0.000001016   -0.000001949
     62        6          -0.000001312   -0.000001307    0.000005631
     63        1          -0.000000529    0.000002481   -0.000001323
     64        1           0.000001209   -0.000001255   -0.000001123
     65        1          -0.000000106    0.000000796    0.000001735
     66        6           0.000006312   -0.000002507   -0.000010001
     67        1          -0.000000263    0.000001189    0.000000185
     68        1          -0.000000257    0.000001048    0.000000165
     69        6          -0.000014443    0.000009356    0.000013356
     70        1           0.000002930   -0.000003508   -0.000003581
     71        1           0.000002029   -0.000001206   -0.000002206
     72        8          -0.000002082    0.000004978   -0.000000879
     73        6           0.000009613   -0.000017976   -0.000002488
     74        7          -0.000005498   -0.000000743   -0.000002319
     75        1          -0.000002289    0.000005185   -0.000003097
     76        1           0.000004522   -0.000002006    0.000005786
     77        6          -0.000002759    0.000000750    0.000005995
     78        1           0.000000161   -0.000002034   -0.000001457
     79        1           0.000000279   -0.000000348   -0.000001469
     80        1           0.000000568    0.000000337    0.000000734
     81       29          -0.000031852    0.000015619   -0.000047210
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000047210 RMS     0.000006420

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000012081 RMS     0.000002686
 Search for a local minimum.
 Step number  51 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   30   31   32   33   34
                                                     35   36   37   38   39
                                                     40   41   42   43   44
                                                     45   46   47   48   49
                                                     50   51
 DE=  2.14D-07 DEPred=-5.64D-08 R=-3.80D+00
 Trust test=-3.80D+00 RLast= 7.53D-03 DXMaxT set to 5.00D-02
 ITU= -1 -1 -1 -1  0  1  1  1  1  1 -1 -1 -1 -1  0  1  1  1  1  1
 ITU=  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00038   0.00079   0.00119   0.00167   0.00223
     Eigenvalues ---    0.00231   0.00231   0.00234   0.00240   0.00299
     Eigenvalues ---    0.00340   0.00372   0.00423   0.00511   0.00608
     Eigenvalues ---    0.00695   0.00836   0.00953   0.01119   0.01166
     Eigenvalues ---    0.01226   0.01344   0.01359   0.01417   0.01480
     Eigenvalues ---    0.01622   0.01698   0.01808   0.01847   0.01857
     Eigenvalues ---    0.01959   0.02011   0.02046   0.02135   0.02186
     Eigenvalues ---    0.02235   0.02248   0.02303   0.02433   0.02496
     Eigenvalues ---    0.02571   0.02648   0.03067   0.03163   0.03434
     Eigenvalues ---    0.03614   0.03623   0.03747   0.03892   0.03937
     Eigenvalues ---    0.04083   0.04116   0.04129   0.04337   0.04364
     Eigenvalues ---    0.04667   0.04753   0.04763   0.04899   0.05188
     Eigenvalues ---    0.05246   0.05298   0.05387   0.05389   0.05398
     Eigenvalues ---    0.05431   0.05452   0.05478   0.05482   0.05516
     Eigenvalues ---    0.05526   0.05537   0.05969   0.06253   0.06461
     Eigenvalues ---    0.06901   0.07277   0.07367   0.07490   0.07640
     Eigenvalues ---    0.07759   0.08360   0.08442   0.08481   0.09283
     Eigenvalues ---    0.09360   0.09446   0.09579   0.09841   0.09916
     Eigenvalues ---    0.09945   0.10267   0.10644   0.11194   0.11942
     Eigenvalues ---    0.12218   0.12328   0.12657   0.12870   0.12926
     Eigenvalues ---    0.13197   0.13375   0.13636   0.14547   0.14915
     Eigenvalues ---    0.15757   0.15893   0.15929   0.15960   0.15965
     Eigenvalues ---    0.15976   0.15985   0.15996   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16002   0.16005
     Eigenvalues ---    0.16007   0.16008   0.16012   0.16016   0.16019
     Eigenvalues ---    0.16029   0.16040   0.16054   0.16077   0.16107
     Eigenvalues ---    0.16170   0.16280   0.16363   0.16793   0.18296
     Eigenvalues ---    0.20190   0.21166   0.21674   0.21787   0.22008
     Eigenvalues ---    0.22109   0.22174   0.22322   0.22877   0.22913
     Eigenvalues ---    0.23148   0.23192   0.23233   0.23990   0.24077
     Eigenvalues ---    0.24672   0.24876   0.24980   0.25177   0.25477
     Eigenvalues ---    0.25788   0.26502   0.27879   0.28079   0.28169
     Eigenvalues ---    0.28254   0.28266   0.28327   0.28609   0.29755
     Eigenvalues ---    0.30108   0.30758   0.30934   0.31726   0.31971
     Eigenvalues ---    0.33535   0.33601   0.33616   0.33626   0.33634
     Eigenvalues ---    0.33639   0.33646   0.33717   0.33756   0.33863
     Eigenvalues ---    0.33904   0.33934   0.33954   0.33958   0.33975
     Eigenvalues ---    0.34000   0.34013   0.34024   0.34046   0.34055
     Eigenvalues ---    0.34070   0.34105   0.34120   0.34156   0.34177
     Eigenvalues ---    0.34184   0.34199   0.34253   0.34273   0.34279
     Eigenvalues ---    0.34318   0.34423   0.35146   0.35485   0.36275
     Eigenvalues ---    0.36331   0.36387   0.36559   0.39508   0.39674
     Eigenvalues ---    0.42513   0.42624   0.43240   0.45235   0.45298
     Eigenvalues ---    0.45433   0.45609   0.45620   0.45808   0.45926
     Eigenvalues ---    0.49273   0.49377   0.49712   0.49842   0.52144
     Eigenvalues ---    0.53073   0.55147   0.55220   0.55536   0.57618
     Eigenvalues ---    0.72479   0.74528   0.75859   0.804811000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    51   50   49   48   47
 RFO step:  Lambda=-8.53042723D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.47021   -0.29190   -0.44879    0.27558   -0.00510
 Iteration  1 RMS(Cart)=  0.00115833 RMS(Int)=  0.00000024
 Iteration  2 RMS(Cart)=  0.00000040 RMS(Int)=  0.00000003
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00000   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00000   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00000   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00000   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00000   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902  -0.00001   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00000   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00000   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00000   0.00000   0.00000   0.00000   4.71564
    R1        2.91589   0.00000   0.00001   0.00000   0.00001   2.91590
    R2        2.07328   0.00000   0.00001   0.00000   0.00000   2.07328
    R3        2.07892   0.00000   0.00000   0.00000   0.00000   2.07892
    R4        2.07372   0.00000   0.00000   0.00000   0.00000   2.07372
    R5        2.91212   0.00000   0.00000   0.00000   0.00000   2.91212
    R6        2.07733   0.00000   0.00000   0.00000   0.00000   2.07733
    R7        2.07339   0.00000   0.00000   0.00000   0.00000   2.07339
    R8        2.88168   0.00000  -0.00001   0.00000  -0.00001   2.88167
    R9        2.07574   0.00000  -0.00001   0.00000  -0.00001   2.07573
   R10        2.08029   0.00000   0.00000   0.00000   0.00000   2.08030
   R11        2.37403  -0.00001   0.00000  -0.00001   0.00000   2.37403
   R12        2.56438   0.00000   0.00000   0.00000   0.00000   2.56439
   R13        5.86482   0.00000  -0.00112   0.00001  -0.00112   5.86371
   R14        2.05588  -0.00001   0.00009  -0.00007   0.00003   2.05591
   R15        2.91881   0.00000   0.00000   0.00000   0.00000   2.91881
   R16        2.07127   0.00000   0.00000   0.00000   0.00000   2.07127
   R17        2.07100   0.00000   0.00000   0.00000   0.00000   2.07100
   R18        2.07304   0.00000   0.00000   0.00000   0.00000   2.07304
   R19        2.84388   0.00000   0.00000  -0.00001   0.00000   2.84388
   R20        2.08049   0.00000   0.00000   0.00000   0.00000   2.08049
   R21        2.08033   0.00000   0.00000   0.00000   0.00000   2.08033
   R22        2.61744   0.00000  -0.00001   0.00000  -0.00002   2.61742
   R23        2.66091   0.00001   0.00003   0.00001   0.00004   2.66094
   R24        2.65252   0.00000   0.00003  -0.00001   0.00002   2.65254
   R25        2.03703   0.00000   0.00000   0.00000   0.00000   2.03703
   R26        2.59729  -0.00001  -0.00001   0.00000  -0.00002   2.59727
   R27        1.91267   0.00000   0.00000   0.00000   0.00000   1.91267
   R28        2.53027   0.00000   0.00000   0.00000   0.00000   2.53027
   R29        2.03651   0.00000   0.00000   0.00000   0.00000   2.03651
   R30        3.86927   0.00000   0.00009  -0.00004   0.00005   3.86932
   R31        2.91574   0.00000  -0.00001   0.00000  -0.00001   2.91574
   R32        2.07280   0.00000   0.00000   0.00000   0.00000   2.07280
   R33        2.07266   0.00000   0.00000   0.00000   0.00000   2.07267
   R34        2.07007   0.00000   0.00000   0.00000   0.00000   2.07007
   R35        2.84562   0.00000   0.00000   0.00000   0.00000   2.84562
   R36        2.07976   0.00000   0.00000   0.00000   0.00000   2.07976
   R37        2.07983   0.00000   0.00000   0.00000   0.00000   2.07982
   R38        2.61984   0.00000  -0.00001   0.00000  -0.00001   2.61984
   R39        2.65651   0.00001   0.00001   0.00000   0.00001   2.65653
   R40        2.64428   0.00000   0.00002   0.00000   0.00001   2.64429
   R41        2.03335   0.00000   0.00000   0.00000   0.00000   2.03335
   R42        2.59595   0.00000  -0.00001   0.00000  -0.00001   2.59594
   R43        1.91282   0.00000   0.00000   0.00000   0.00000   1.91282
   R44        2.52746   0.00000   0.00000   0.00000   0.00000   2.52745
   R45        2.03527   0.00000   0.00000   0.00000   0.00000   2.03527
   R46        3.78048   0.00001   0.00001   0.00003   0.00004   3.78052
   R47        1.84945   0.00000   0.00001   0.00000   0.00001   1.84946
   R48        2.62707   0.00000  -0.00020   0.00004  -0.00015   2.62692
   R49        3.63093   0.00000   0.00007  -0.00003   0.00004   3.63097
   R50        2.38793   0.00000  -0.00001   0.00000   0.00000   2.38793
   R51        2.59829  -0.00001   0.00000   0.00000   0.00000   2.59829
   R52        2.86931   0.00000   0.00001   0.00000   0.00001   2.86932
   R53        4.81096   0.00000   0.00032  -0.00023   0.00009   4.81106
   R54        2.76229   0.00000  -0.00001   0.00000   0.00000   2.76229
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   R59        2.42285   0.00000   0.00002  -0.00001   0.00001   2.42287
   R60        2.54922   0.00001  -0.00002   0.00002   0.00000   2.54922
   R61        4.45853  -0.00001  -0.00039  -0.00004  -0.00044   4.45810
   R62        1.91634   0.00000   0.00000   0.00000   0.00000   1.91634
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   R67        2.07154   0.00000   0.00000   0.00001   0.00001   2.07156
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   R69        2.06937   0.00000   0.00000   0.00000   0.00001   2.06938
   R70        2.08145   0.00000   0.00000   0.00000   0.00000   2.08145
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   R72        2.92605  -0.00001  -0.00003   0.00000  -0.00003   2.92602
   R73        2.91661   0.00000   0.00001   0.00000   0.00001   2.91662
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   R75        2.06887   0.00000   0.00000   0.00000   0.00001   2.06888
   R76        2.88171   0.00000  -0.00001  -0.00001  -0.00002   2.88169
   R77        2.39904  -0.00001  -0.00001  -0.00001  -0.00002   2.39902
   R78        4.20797   0.00000   0.00016   0.00001   0.00017   4.20814
   R79        2.57555   0.00000   0.00002   0.00001   0.00003   2.57558
   R80        1.90934   0.00000   0.00000   0.00000   0.00000   1.90934
   R81        1.93269  -0.00001  -0.00002  -0.00001  -0.00002   1.93266
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    A9        1.90723   0.00000   0.00000   0.00000   0.00000   1.90723
   A10        1.89398   0.00000   0.00002  -0.00001   0.00001   1.89400
   A11        1.90046   0.00000   0.00000   0.00000   0.00000   1.90046
   A12        1.87044   0.00000   0.00001   0.00000   0.00001   1.87044
   A13        1.99430   0.00000  -0.00002   0.00000  -0.00002   1.99427
   A14        1.94365   0.00000   0.00002   0.00000   0.00002   1.94367
   A15        1.92403   0.00000  -0.00001  -0.00001  -0.00002   1.92401
   A16        1.88808   0.00000   0.00001   0.00001   0.00002   1.88810
   A17        1.85734   0.00000  -0.00001   0.00000   0.00000   1.85733
   A18        1.84885   0.00000   0.00001   0.00001   0.00002   1.84886
   A19        2.16635   0.00000   0.00000  -0.00001  -0.00001   2.16635
   A20        1.97465   0.00000   0.00003   0.00001   0.00003   1.97468
   A21        2.14184   0.00000  -0.00003   0.00000  -0.00003   2.14181
   A22        1.60597   0.00000   0.00017  -0.00001   0.00016   1.60613
   A23        1.99020   0.00000  -0.00010   0.00001  -0.00009   1.99011
   A24        1.94427   0.00000  -0.00001  -0.00001  -0.00002   1.94425
   A25        1.92184   0.00000   0.00001   0.00000   0.00001   1.92185
   A26        1.93723   0.00000   0.00000   0.00000   0.00000   1.93723
   A27        1.89120   0.00000   0.00001   0.00000   0.00001   1.89121
   A28        1.88258   0.00000  -0.00001   0.00001   0.00000   1.88258
   A29        1.88489   0.00000   0.00000   0.00000   0.00000   1.88489
   A30        1.95912   0.00000   0.00001  -0.00002  -0.00001   1.95911
   A31        1.90508   0.00000   0.00001   0.00000   0.00000   1.90509
   A32        1.91144   0.00000   0.00000   0.00001   0.00001   1.91145
   A33        1.90836   0.00000  -0.00001   0.00000   0.00000   1.90836
   A34        1.91886   0.00000  -0.00002   0.00000  -0.00001   1.91884
   A35        1.85818   0.00000   0.00001   0.00001   0.00001   1.85819
   A36        2.29546   0.00001   0.00006   0.00000   0.00006   2.29552
   A37        2.15384  -0.00001  -0.00006   0.00000  -0.00006   2.15378
   A38        1.83332   0.00000   0.00000   0.00001   0.00000   1.83332
   A39        1.90591   0.00000   0.00000   0.00000   0.00000   1.90590
   A40        2.25582   0.00000   0.00000   0.00001   0.00001   2.25583
   A41        2.11972   0.00000  -0.00001  -0.00001  -0.00002   2.11971
   A42        1.90096   0.00000   0.00000  -0.00001  -0.00001   1.90096
   A43        2.18943   0.00000  -0.00001   0.00000  -0.00001   2.18942
   A44        2.19259   0.00000   0.00001   0.00001   0.00003   2.19262
   A45        1.90660   0.00000   0.00001   0.00001   0.00001   1.90661
   A46        2.18853   0.00000   0.00000   0.00000   0.00001   2.18854
   A47        2.18746   0.00000  -0.00001  -0.00001  -0.00002   2.18744
   A48        1.87793   0.00000  -0.00001   0.00000   0.00000   1.87793
   A49        2.12115   0.00000  -0.00003  -0.00002  -0.00004   2.12111
   A50        2.27113   0.00000   0.00003   0.00001   0.00004   2.27118
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   A52        1.94131   0.00000   0.00001   0.00000   0.00001   1.94132
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   A62        1.85684   0.00000   0.00000   0.00000   0.00000   1.85684
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   A64        2.13967   0.00000  -0.00002   0.00001  -0.00001   2.13966
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   D36       -0.96882   0.00000   0.00005  -0.00001   0.00004  -0.96878
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   D38        1.10939   0.00000   0.00005   0.00000   0.00004   1.10944
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   D48        0.02531   0.00000   0.00011   0.00001   0.00013   0.02544
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   D51       -3.10156   0.00000  -0.00003  -0.00003  -0.00006  -3.10162
   D52        0.01960   0.00000  -0.00001  -0.00001  -0.00002   0.01958
   D53        0.00746   0.00000   0.00002  -0.00004  -0.00003   0.00743
   D54        3.12862   0.00000   0.00004  -0.00002   0.00001   3.12863
   D55       -0.00433   0.00000   0.00003  -0.00001   0.00002  -0.00431
   D56       -2.98996   0.00000   0.00003   0.00001   0.00004  -2.98992
   D57        3.07955   0.00000  -0.00005  -0.00001  -0.00006   3.07948
   D58        0.09391   0.00000  -0.00005   0.00001  -0.00004   0.09388
   D59       -0.01050   0.00000   0.00000   0.00004   0.00004  -0.01046
   D60        3.09551   0.00000   0.00001   0.00004   0.00005   3.09555
   D61       -3.13161   0.00000  -0.00002   0.00002   0.00000  -3.13161
   D62       -0.02561   0.00000  -0.00001   0.00002   0.00001  -0.02560
   D63        0.00906   0.00000  -0.00002  -0.00001  -0.00004   0.00902
   D64        2.97663   0.00000  -0.00003  -0.00004  -0.00007   2.97655
   D65       -3.09697   0.00000  -0.00003  -0.00002  -0.00004  -3.09701
   D66       -0.12940   0.00000  -0.00004  -0.00004  -0.00008  -0.12948
   D67       -2.16132   0.00000   0.00004   0.00011   0.00016  -2.16117
   D68        1.03778   0.00000   0.00004  -0.00001   0.00002   1.03781
   D69        2.68211   0.00000   0.00003   0.00005   0.00008   2.68220
   D70       -0.61355   0.00000   0.00006   0.00003   0.00008  -0.61346
   D71        1.17514   0.00000   0.00005   0.00014   0.00019   1.17533
   D72       -1.90894   0.00000   0.00005   0.00002   0.00006  -1.90888
   D73       -0.26461   0.00000   0.00004   0.00008   0.00012  -0.26449
   D74        2.72291   0.00000   0.00006   0.00006   0.00012   2.72303
   D75       -1.05254   0.00000   0.00001   0.00004   0.00005  -1.05249
   D76        3.10015   0.00000   0.00002   0.00004   0.00006   3.10020
   D77        1.07772   0.00000   0.00001   0.00004   0.00005   1.07777
   D78        1.05629   0.00000   0.00000   0.00004   0.00005   1.05633
   D79       -1.07422   0.00000   0.00001   0.00004   0.00005  -1.07416
   D80       -3.09664   0.00000   0.00000   0.00004   0.00005  -3.09659
   D81       -3.14104   0.00000   0.00000   0.00003   0.00002  -3.14102
   D82        1.01164   0.00000   0.00001   0.00003   0.00003   1.01167
   D83       -1.01078   0.00000   0.00000   0.00003   0.00002  -1.01076
   D84       -0.08363   0.00000  -0.00034  -0.00062  -0.00096  -0.08459
   D85        3.06426   0.00000  -0.00031  -0.00058  -0.00089   3.06338
   D86        2.04311   0.00000  -0.00034  -0.00062  -0.00097   2.04214
   D87       -1.09218   0.00000  -0.00031  -0.00059  -0.00090  -1.09308
   D88       -2.21094   0.00000  -0.00035  -0.00062  -0.00097  -2.21191
   D89        0.93695   0.00000  -0.00031  -0.00059  -0.00090   0.93605
   D90       -3.13743   0.00000   0.00006   0.00003   0.00009  -3.13734
   D91       -0.01058   0.00000  -0.00001   0.00007   0.00006  -0.01053
   D92       -0.00133   0.00000   0.00003   0.00000   0.00003  -0.00131
   D93        3.12552   0.00000  -0.00004   0.00004   0.00000   3.12551
   D94        3.13608   0.00000  -0.00005  -0.00003  -0.00007   3.13600
   D95        0.00649   0.00000  -0.00004  -0.00001  -0.00005   0.00645
   D96       -0.00072   0.00000  -0.00002   0.00000  -0.00002  -0.00074
   D97       -3.13030   0.00000  -0.00001   0.00002   0.00001  -3.13030
   D98        0.00294   0.00000  -0.00003   0.00001  -0.00002   0.00292
   D99        3.10256   0.00000   0.00004  -0.00001   0.00003   3.10259
   D100      -3.12526   0.00000   0.00004  -0.00003   0.00000  -3.12526
   D101      -0.02564   0.00000   0.00010  -0.00004   0.00006  -0.02558
   D102       0.00260   0.00000   0.00000   0.00000   0.00001   0.00261
   D103      -3.12585   0.00000   0.00003  -0.00003   0.00000  -3.12586
   D104       3.13216   0.00000  -0.00001  -0.00002  -0.00002   3.13214
   D105       0.00370   0.00000   0.00002  -0.00005  -0.00003   0.00367
   D106      -0.00337   0.00000   0.00001  -0.00001   0.00001  -0.00336
   D107      -3.10277   0.00000  -0.00005   0.00001  -0.00004  -3.10281
   D108       3.12512   0.00000  -0.00001   0.00003   0.00002   3.12514
   D109       0.02572   0.00000  -0.00007   0.00004  -0.00003   0.02569
   D110       0.33955   0.00000   0.00002  -0.00011  -0.00009   0.33946
   D111       3.13444   0.00000  -0.00004   0.00064   0.00060   3.13504
   D112       1.82934   0.00000  -0.00002  -0.00007  -0.00009   1.82925
   D113      -2.95432   0.00000   0.00010  -0.00003   0.00007  -2.95426
   D114      -1.32396   0.00000   0.00020  -0.00009   0.00011  -1.32386
   D115      -2.85191   0.00000   0.00009  -0.00012  -0.00003  -2.85194
   D116      -0.05702   0.00000   0.00004   0.00062   0.00066  -0.05636
   D117      -1.36212   0.00000   0.00005  -0.00008  -0.00003  -1.36215
   D118       0.13740   0.00000   0.00017  -0.00005   0.00013   0.13753
   D119       1.76776   0.00000   0.00027  -0.00011   0.00016   1.76793
   D120       0.38611   0.00000  -0.00014   0.00008  -0.00006   0.38605
   D121      -1.84257   0.00000  -0.00016   0.00004  -0.00012  -1.84270
   D122       0.22278   0.00000  -0.00025   0.00000  -0.00025   0.22253
   D123      -2.57622   0.00000  -0.00019  -0.00074  -0.00093  -2.57715
   D124      -1.28708   0.00000  -0.00020  -0.00004  -0.00024  -1.28732
   D125      -2.77286   0.00000  -0.00033  -0.00006  -0.00039  -2.77325
   D126       1.89182  -0.00001  -0.00044  -0.00001  -0.00044   1.89138
   D127      -1.92009   0.00000  -0.00012  -0.00004  -0.00017  -1.92025
   D128       1.56410   0.00000  -0.00006  -0.00078  -0.00084   1.56325
   D129       2.85324   0.00000  -0.00007  -0.00008  -0.00015   2.85308
   D130       1.36746   0.00000  -0.00020  -0.00010  -0.00030   1.36715
   D131      -0.25105  -0.00001  -0.00031  -0.00005  -0.00035  -0.25140
   D132       0.88090   0.00000   0.00007  -0.00005   0.00002   0.88092
   D133      -2.27127   0.00000   0.00001   0.00001   0.00002  -2.27125
   D134       0.10418   0.00000  -0.00004   0.00002  -0.00002   0.10417
   D135      -3.11235   0.00000  -0.00008   0.00005  -0.00003  -3.11238
   D136      -3.02736   0.00000   0.00001  -0.00003  -0.00002  -3.02739
   D137       0.03929   0.00000  -0.00003  -0.00001  -0.00003   0.03925
   D138      -1.12109   0.00000  -0.00033  -0.00092  -0.00125  -1.12234
   D139       0.92041   0.00000  -0.00033  -0.00090  -0.00123   0.91918
   D140       3.04913   0.00000  -0.00033  -0.00089  -0.00122   3.04791
   D141       2.01043   0.00000  -0.00039  -0.00086  -0.00125   2.00918
   D142      -2.23126   0.00000  -0.00038  -0.00084  -0.00122  -2.23249
   D143      -0.10254   0.00000  -0.00039  -0.00083  -0.00122  -0.10376
   D144       3.06417   0.00000  -0.00018   0.00005  -0.00013   3.06404
   D145       1.33311   0.00000  -0.00015   0.00003  -0.00012   1.33300
   D146      -1.64407  -0.00001  -0.00018   0.00004  -0.00015  -1.64421
   D147      -0.22973   0.00000  -0.00009   0.00004  -0.00004  -0.22977
   D148      -1.62040   0.00000  -0.00009   0.00003  -0.00006  -1.62046
   D149       0.40483   0.00000  -0.00009   0.00007  -0.00002   0.40481
   D150       2.47942   0.00000  -0.00009   0.00007  -0.00002   2.47940
   D151       1.59600   0.00000  -0.00005   0.00000  -0.00005   1.59595
   D152      -2.66195   0.00000  -0.00005   0.00005  -0.00001  -2.66196
   D153      -0.58737   0.00000  -0.00005   0.00004  -0.00001  -0.58738
   D154       0.74498   0.00000  -0.00003   0.00002   0.00000   0.74498
   D155      -2.44751   0.00000   0.00002   0.00007   0.00008  -2.44742
   D156      -1.32713   0.00000  -0.00003  -0.00001  -0.00005  -1.32718
   D157       1.76357   0.00000   0.00001   0.00003   0.00004   1.76361
   D158       2.91217   0.00000  -0.00002  -0.00002  -0.00004   2.91213
   D159      -0.28032   0.00000   0.00002   0.00003   0.00005  -0.28027
   D160       0.95272   0.00000   0.00002  -0.00007  -0.00005   0.95267
   D161      -2.13441  -0.00001  -0.00003  -0.00011  -0.00014  -2.13455
   D162       0.02800   0.00000  -0.00002   0.00001  -0.00001   0.02799
   D163      -2.94986   0.00000  -0.00004  -0.00003  -0.00008  -2.94994
   D164       3.11776   0.00000   0.00003   0.00005   0.00008   3.11784
   D165       0.13990   0.00000   0.00000   0.00001   0.00001   0.13991
   D166      -2.56034   0.00000   0.00003  -0.00004  -0.00001  -2.56035
   D167       0.54819   0.00000   0.00002   0.00008   0.00009   0.54829
   D168      -1.10863   0.00000   0.00005   0.00002   0.00007  -1.10856
   D169       2.19040   0.00000  -0.00001   0.00005   0.00004   2.19043
   D170      -3.06775   0.00000   0.00000  -0.00014  -0.00014  -3.06788
   D171      -0.99539   0.00000   0.00001  -0.00013  -0.00013  -0.99552
   D172       1.12808   0.00000   0.00003  -0.00012  -0.00009   1.12799
   D173       0.23659   0.00000  -0.00002  -0.00018  -0.00021   0.23638
   D174       2.30894   0.00000  -0.00002  -0.00018  -0.00020   2.30874
   D175      -1.85077   0.00000   0.00001  -0.00016  -0.00015  -1.85093
   D176       1.06803   0.00000   0.00008   0.00011   0.00019   1.06822
   D177       3.11710   0.00000   0.00005   0.00011   0.00016   3.11725
   D178      -1.05644   0.00000   0.00006   0.00012   0.00019  -1.05625
   D179      -0.93881   0.00000   0.00009   0.00010   0.00019  -0.93861
   D180       1.11026   0.00000   0.00006   0.00010   0.00016   1.11042
   D181      -3.06328   0.00000   0.00007   0.00012   0.00019  -3.06308
   D182      -3.05042   0.00000   0.00010   0.00011   0.00020  -3.05022
   D183      -1.00135   0.00000   0.00006   0.00011   0.00017  -1.00118
   D184       1.10830   0.00000   0.00008   0.00012   0.00020   1.10850
   D185      -3.07452   0.00000   0.00000  -0.00005  -0.00005  -3.07457
   D186      -0.98614   0.00000   0.00001  -0.00005  -0.00004  -0.98618
   D187       1.11400   0.00000   0.00001  -0.00005  -0.00004   1.11395
   D188      -1.06048   0.00000  -0.00002  -0.00004  -0.00006  -1.06054
   D189       1.02791   0.00000  -0.00002  -0.00004  -0.00006   1.02785
   D190       3.12804   0.00000  -0.00002  -0.00004  -0.00006   3.12798
   D191       1.03596   0.00000  -0.00002  -0.00004  -0.00007   1.03590
   D192       3.12435   0.00000  -0.00002  -0.00004  -0.00006   3.12429
   D193      -1.05870   0.00000  -0.00002  -0.00004  -0.00006  -1.05876
   D194      -2.41301   0.00000  -0.00028   0.00005  -0.00023  -2.41325
   D195       0.75193   0.00000  -0.00024  -0.00001  -0.00025   0.75168
   D196       1.72082   0.00000  -0.00031   0.00007  -0.00024   1.72058
   D197      -1.39742   0.00000  -0.00027   0.00001  -0.00026  -1.39768
   D198      -0.26889   0.00000  -0.00025   0.00007  -0.00019  -0.26908
   D199       2.89605   0.00000  -0.00021   0.00001  -0.00021   2.89585
   D200       3.10923   0.00000   0.00022  -0.00010   0.00012   3.10935
   D201      -0.05626   0.00000   0.00018  -0.00004   0.00014  -0.05612
   D202      -3.05322   0.00000  -0.00018   0.00002  -0.00015  -3.05337
   D203      -1.33391   0.00000  -0.00020   0.00004  -0.00016  -1.33407
   D204       1.64269   0.00001  -0.00016   0.00004  -0.00012   1.64257
   D205       0.21807  -0.00001  -0.00025   0.00004  -0.00022   0.21785
   D206      -0.01438   0.00000  -0.00003   0.00006   0.00002  -0.01435
   D207       3.02671   0.00000   0.00004   0.00005   0.00010   3.02680
   D208      -3.13259   0.00000   0.00001   0.00000   0.00000  -3.13259
   D209      -0.09151   0.00000   0.00008  -0.00001   0.00008  -0.09143
         Item               Value     Threshold  Converged?
 Maximum Force            0.000012     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.005806     0.001800     NO 
 RMS     Displacement     0.001158     0.001200     YES
 Predicted change in Energy=-3.136129D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.937465    0.887666    1.046781
      2          6           0       -6.211508   -0.174951   -0.037971
      3          6           0       -5.152640   -1.293862   -0.077978
      4          6           0       -3.792935   -0.851219   -0.607721
      5          8           0       -3.597340    0.214136   -1.244123
      6          8           0       -2.804452   -1.745314   -0.352800
      7          6           0       -3.111959    3.768807   -2.619096
      8          6           0       -1.772189    3.847082   -3.383675
      9          6           0       -0.735866    2.916273   -2.814108
     10          6           0       -0.805103    1.974903   -1.800463
     11          7           0        0.579624    2.825322   -3.308059
     12          6           0        1.252141    1.852312   -2.608062
     13          7           0        0.435573    1.328608   -1.685152
     14          6           0        3.942413    4.319820    1.662035
     15          6           0        4.344421    2.972672    2.297842
     16          6           0        3.575352    1.804810    1.739112
     17          6           0        2.527189    1.716188    0.836069
     18          7           0        3.843918    0.475119    2.107887
     19          6           0        2.977691   -0.355818    1.439842
     20          7           0        2.171877    0.374129    0.660952
     21          1           0       -4.979718    1.390280    0.862942
     22          1           0       -5.908835    0.432583    2.047951
     23          1           0       -6.723235    1.653658    1.052568
     24          1           0       -7.195825   -0.631874    0.137371
     25          1           0       -6.250893    0.312085   -1.020352
     26          1           0       -5.004866   -1.740622    0.914550
     27          1           0       -5.489250   -2.113512   -0.731225
     28          1           0       -3.504813    2.745667   -2.604420
     29          1           0       -3.856036    4.417450   -3.095187
     30          1           0       -2.991080    4.097809   -1.579593
     31          1           0       -1.944964    3.596779   -4.441776
     32          1           0       -1.397963    4.882218   -3.364970
     33          1           0       -1.649218    1.683744   -1.196584
     34          1           0        0.960492    3.374601   -4.068097
     35          1           0        2.265046    1.535747   -2.795673
     36          1           0        4.122998    4.317360    0.580128
     37          1           0        2.881667    4.539365    1.834101
     38          1           0        4.528757    5.134666    2.100446
     39          1           0        4.189599    3.027475    3.386080
     40          1           0        5.421990    2.808658    2.145343
     41          1           0        2.006404    2.504199    0.320702
     42          1           0        4.553171    0.180695    2.767330
     43          1           0        2.942265   -1.427896    1.536599
     44          8           0       -0.654138   -1.264539   -1.483745
     45          1           0       -0.867974   -0.798972   -2.317627
     46          1           0       -1.854877   -1.502372   -0.824922
     47          6           0        3.355922   -1.958672   -1.874457
     48          8           0        2.586529   -0.969795   -2.038570
     49          7           0        2.865074   -3.219220   -1.628314
     50          6           0        1.435117   -3.519848   -1.667486
     51          6           0        0.724416   -3.412787   -0.312852
     52          8           0        0.966659   -2.441621    0.488397
     53          7           0       -0.201033   -4.359929   -0.055491
     54          1           0        0.933053   -2.771394   -2.293023
     55          1           0        1.287458   -4.511770   -2.110085
     56          1           0        3.518255   -3.978419   -1.477548
     57          1           0       -0.347524   -5.083880   -0.750327
     58          6           0       -1.149935   -4.301817    1.073964
     59          1           0       -1.730411   -5.228262    1.088205
     60          1           0       -0.605066   -4.216918    2.020123
     61          1           0       -1.829355   -3.450778    0.952006
     62          6           0        4.866034   -1.820679   -1.951836
     63          1           0        5.145898   -1.524962   -2.969641
     64          1           0        5.189252   -1.019593   -1.278897
     65          1           0        5.399734   -2.742277   -1.696893
     66          6           0       -1.750100    0.776787    4.606376
     67          1           0       -1.705288   -0.230111    5.050619
     68          1           0       -2.588356    1.281683    5.104619
     69          6           0       -2.079446    0.695512    3.095611
     70          1           0       -3.062824    0.223525    2.950966
     71          1           0       -2.146074    1.701653    2.669190
     72          8           0       -0.732927    0.366140    1.097519
     73          6           0       -1.079335   -0.071926    2.237581
     74          7           0       -0.587664   -1.251763    2.710695
     75          1           0       -0.866264   -1.608395    3.614057
     76          1           0        0.002145   -1.815180    2.093728
     77          6           0       -0.443846    1.542133    4.906458
     78          1           0       -0.502203    2.570989    4.528028
     79          1           0       -0.258089    1.590995    5.986490
     80          1           0        0.422760    1.058933    4.435357
     81         29           0        0.681159   -0.311167   -0.483775
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0988169      0.0753199      0.0711445
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5106.0054849259 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33582 LenP2D=  121775.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000121    0.000069    0.000008 Ang=   0.02 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48893762     A.U. after   10 cycles
            NFock= 10  Conv=0.49D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33582 LenP2D=  121775.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000002250   -0.000001358    0.000000964
      3        6          -0.000000340    0.000002053   -0.000001584
      4        6          -0.000004710   -0.000005510    0.000003214
      5        8           0.000001847    0.000004493   -0.000000403
      6        8          -0.000001110   -0.000001595   -0.000005066
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000003671   -0.000001919   -0.000000968
      9        6           0.000003972   -0.000001932    0.000002652
     10        6          -0.000002698    0.000000618   -0.000005583
     11        7          -0.000006317    0.000002528    0.000001038
     12        6           0.000001388    0.000002265   -0.000003992
     13        7           0.000011474    0.000001556    0.000006842
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000000634    0.000000287   -0.000000802
     16        6          -0.000002948   -0.000001775   -0.000001286
     17        6           0.000005474    0.000000966    0.000006108
     18        7          -0.000003489    0.000003981   -0.000005592
     19        6           0.000003762   -0.000000400   -0.000000375
     20        7           0.000005043    0.000003329    0.000021105
     21        1           0.000001421    0.000000348    0.000000018
     22        1           0.000000503    0.000000719    0.000000705
     23        1           0.000000923    0.000000693   -0.000000789
     24        1           0.000000437    0.000001040    0.000000300
     25        1          -0.000000316    0.000000152   -0.000000021
     26        1           0.000000575   -0.000000267    0.000000266
     27        1           0.000002097   -0.000000937    0.000000484
     28        1           0.000000216   -0.000000867   -0.000002536
     29        1           0.000000703    0.000000432   -0.000000229
     30        1          -0.000000944   -0.000001009   -0.000000804
     31        1           0.000001789    0.000000566    0.000000723
     32        1           0.000000317    0.000000534   -0.000000974
     33        1          -0.000002797    0.000000289    0.000000062
     34        1           0.000001683   -0.000000637   -0.000000315
     35        1           0.000000187    0.000000869    0.000001368
     36        1           0.000000430    0.000000490    0.000000449
     37        1          -0.000000382    0.000000099    0.000000275
     38        1           0.000000069   -0.000000479    0.000000752
     39        1           0.000000795   -0.000001713    0.000000549
     40        1           0.000000656    0.000001014    0.000001197
     41        1           0.000000257   -0.000000325   -0.000001330
     42        1           0.000001397   -0.000000868    0.000002881
     43        1          -0.000000780    0.000000466   -0.000000306
     44        8           0.000004694   -0.000018852    0.000012031
     45        1           0.000001112    0.000004048   -0.000002870
     46        1           0.000007377    0.000009921    0.000006972
     47        6          -0.000002905    0.000007764    0.000009750
     48        8           0.000009112   -0.000005856   -0.000002016
     49        7          -0.000004105   -0.000006421   -0.000004420
     50        6           0.000006947   -0.000001343    0.000001512
     51        6          -0.000012784   -0.000007570    0.000002231
     52        8           0.000003206   -0.000006609   -0.000000298
     53        7           0.000005132    0.000007490   -0.000000232
     54        1          -0.000002079    0.000002057   -0.000002199
     55        1           0.000000262    0.000000794    0.000000841
     56        1           0.000001385    0.000000695   -0.000001930
     57        1           0.000001976   -0.000001293   -0.000000286
     58        6          -0.000002486    0.000000631   -0.000000512
     59        1          -0.000000363    0.000001475    0.000000665
     60        1          -0.000000003   -0.000000797   -0.000000569
     61        1           0.000000704   -0.000000850   -0.000000238
     62        6           0.000000767   -0.000001457    0.000001757
     63        1          -0.000001460    0.000001454   -0.000001224
     64        1           0.000001222   -0.000000723   -0.000001089
     65        1          -0.000000166    0.000000517    0.000000763
     66        6           0.000004313   -0.000003206   -0.000001938
     67        1           0.000000518   -0.000000193    0.000000554
     68        1          -0.000000489    0.000001187    0.000000761
     69        6          -0.000008489    0.000007486    0.000006819
     70        1           0.000002642   -0.000002824   -0.000003652
     71        1           0.000001554   -0.000000598   -0.000000068
     72        8           0.000000955   -0.000008132   -0.000005003
     73        6          -0.000001198   -0.000000805   -0.000001442
     74        7          -0.000004236   -0.000003673   -0.000000568
     75        1          -0.000001303    0.000002306   -0.000003088
     76        1           0.000002537   -0.000000402    0.000002663
     77        6          -0.000001367    0.000001198    0.000001791
     78        1           0.000000457   -0.000000745   -0.000000756
     79        1           0.000000049   -0.000000220   -0.000000835
     80        1           0.000000228    0.000000366    0.000000310
     81       29          -0.000028516    0.000015663   -0.000035188
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000035188 RMS     0.000004738

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000018919 RMS     0.000002110
 Search for a local minimum.
 Step number  52 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   30   31   32   33   34
                                                     35   36   37   38   39
                                                     40   41   42   43   44
                                                     45   46   47   48   49
                                                     50   51   52
 DE= -7.06D-09 DEPred=-3.14D-08 R= 2.25D-01
 Trust test= 2.25D-01 RLast= 4.83D-03 DXMaxT set to 5.00D-02
 ITU=  0 -1 -1 -1 -1  0  1  1  1  1  1 -1 -1 -1 -1  0  1  1  1  1
 ITU=  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00039   0.00074   0.00100   0.00171   0.00225
     Eigenvalues ---    0.00230   0.00231   0.00234   0.00241   0.00291
     Eigenvalues ---    0.00344   0.00358   0.00412   0.00469   0.00604
     Eigenvalues ---    0.00665   0.00833   0.00940   0.01114   0.01177
     Eigenvalues ---    0.01234   0.01285   0.01356   0.01411   0.01455
     Eigenvalues ---    0.01606   0.01690   0.01809   0.01816   0.01855
     Eigenvalues ---    0.01957   0.02016   0.02056   0.02110   0.02211
     Eigenvalues ---    0.02238   0.02257   0.02292   0.02434   0.02501
     Eigenvalues ---    0.02569   0.02655   0.03071   0.03144   0.03429
     Eigenvalues ---    0.03614   0.03674   0.03746   0.03890   0.03942
     Eigenvalues ---    0.04097   0.04105   0.04132   0.04334   0.04364
     Eigenvalues ---    0.04659   0.04752   0.04763   0.04900   0.05102
     Eigenvalues ---    0.05244   0.05268   0.05387   0.05389   0.05396
     Eigenvalues ---    0.05432   0.05446   0.05477   0.05481   0.05484
     Eigenvalues ---    0.05522   0.05528   0.05936   0.06368   0.06747
     Eigenvalues ---    0.06901   0.07254   0.07351   0.07489   0.07640
     Eigenvalues ---    0.07743   0.08362   0.08398   0.08478   0.09324
     Eigenvalues ---    0.09442   0.09493   0.09569   0.09632   0.09919
     Eigenvalues ---    0.09969   0.10263   0.10659   0.11058   0.11931
     Eigenvalues ---    0.12238   0.12327   0.12618   0.12865   0.12937
     Eigenvalues ---    0.13201   0.13388   0.13760   0.14682   0.14916
     Eigenvalues ---    0.15738   0.15884   0.15903   0.15953   0.15965
     Eigenvalues ---    0.15978   0.15990   0.15995   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16005
     Eigenvalues ---    0.16006   0.16010   0.16013   0.16016   0.16020
     Eigenvalues ---    0.16026   0.16039   0.16042   0.16077   0.16097
     Eigenvalues ---    0.16161   0.16295   0.16387   0.17021   0.18287
     Eigenvalues ---    0.19959   0.21125   0.21666   0.21727   0.22003
     Eigenvalues ---    0.22077   0.22204   0.22546   0.22879   0.22941
     Eigenvalues ---    0.23126   0.23213   0.23751   0.24056   0.24214
     Eigenvalues ---    0.24756   0.24883   0.25040   0.25199   0.25564
     Eigenvalues ---    0.25794   0.27200   0.27857   0.28057   0.28193
     Eigenvalues ---    0.28258   0.28291   0.28351   0.28654   0.29758
     Eigenvalues ---    0.30034   0.30781   0.30880   0.31726   0.31985
     Eigenvalues ---    0.33535   0.33602   0.33615   0.33627   0.33634
     Eigenvalues ---    0.33639   0.33645   0.33707   0.33756   0.33869
     Eigenvalues ---    0.33904   0.33934   0.33954   0.33958   0.33984
     Eigenvalues ---    0.33993   0.34012   0.34028   0.34040   0.34052
     Eigenvalues ---    0.34074   0.34108   0.34120   0.34155   0.34177
     Eigenvalues ---    0.34184   0.34200   0.34250   0.34274   0.34281
     Eigenvalues ---    0.34318   0.34419   0.35151   0.35442   0.36276
     Eigenvalues ---    0.36330   0.36390   0.36565   0.39442   0.39628
     Eigenvalues ---    0.42462   0.42625   0.43520   0.45298   0.45431
     Eigenvalues ---    0.45457   0.45609   0.45620   0.45800   0.45932
     Eigenvalues ---    0.49262   0.49333   0.49574   0.49841   0.52367
     Eigenvalues ---    0.53269   0.55141   0.55226   0.55542   0.58419
     Eigenvalues ---    0.72636   0.74510   0.75694   0.804591000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    52   51   50   49   48
 RFO step:  Lambda=-5.12247803D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.91358   -0.83082   -0.41268    0.45224   -0.12233
 Iteration  1 RMS(Cart)=  0.00094006 RMS(Int)=  0.00000031
 Iteration  2 RMS(Cart)=  0.00000044 RMS(Int)=  0.00000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00000   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00000   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00000   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00000   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00000   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00000   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00000   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00000   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00000   0.00000   0.00000   0.00000   4.71564
    R1        2.91590   0.00000   0.00001   0.00000   0.00001   2.91591
    R2        2.07328   0.00000   0.00000   0.00000   0.00000   2.07328
    R3        2.07892   0.00000   0.00000   0.00000   0.00000   2.07893
    R4        2.07372   0.00000   0.00000   0.00000   0.00000   2.07372
    R5        2.91212   0.00000   0.00000   0.00000   0.00000   2.91212
    R6        2.07733   0.00000   0.00000   0.00000   0.00000   2.07733
    R7        2.07339   0.00000   0.00000   0.00000   0.00000   2.07339
    R8        2.88167   0.00000   0.00000   0.00000   0.00000   2.88166
    R9        2.07573   0.00000  -0.00001   0.00000  -0.00001   2.07572
   R10        2.08030   0.00000   0.00000   0.00000   0.00000   2.08030
   R11        2.37403   0.00000   0.00000   0.00000   0.00000   2.37403
   R12        2.56439   0.00000   0.00000   0.00000   0.00000   2.56439
   R13        5.86371   0.00000  -0.00067   0.00030  -0.00037   5.86334
   R14        2.05591   0.00000   0.00002   0.00003   0.00005   2.05596
   R15        2.91881   0.00000   0.00001   0.00000   0.00001   2.91882
   R16        2.07127   0.00000   0.00000   0.00000   0.00000   2.07127
   R17        2.07100   0.00000   0.00000   0.00000   0.00000   2.07100
   R18        2.07304   0.00000   0.00000   0.00000   0.00000   2.07304
   R19        2.84388   0.00000   0.00000   0.00000   0.00000   2.84389
   R20        2.08049   0.00000   0.00000   0.00000   0.00000   2.08048
   R21        2.08033   0.00000   0.00000   0.00000   0.00000   2.08033
   R22        2.61742   0.00000  -0.00001   0.00000  -0.00001   2.61741
   R23        2.66094   0.00000   0.00003   0.00000   0.00003   2.66098
   R24        2.65254   0.00000   0.00001   0.00000   0.00001   2.65255
   R25        2.03703   0.00000   0.00000  -0.00001   0.00000   2.03703
   R26        2.59727   0.00000  -0.00001   0.00000  -0.00001   2.59726
   R27        1.91267   0.00000   0.00000   0.00000   0.00000   1.91266
   R28        2.53027   0.00000   0.00000   0.00000   0.00000   2.53026
   R29        2.03651   0.00000   0.00000   0.00000   0.00000   2.03652
   R30        3.86932   0.00000   0.00007  -0.00004   0.00003   3.86935
   R31        2.91574   0.00000   0.00000   0.00000   0.00000   2.91573
   R32        2.07280   0.00000   0.00000   0.00000   0.00000   2.07280
   R33        2.07267   0.00000   0.00000   0.00000   0.00000   2.07267
   R34        2.07007   0.00000   0.00000   0.00000   0.00000   2.07008
   R35        2.84562   0.00000   0.00000   0.00000   0.00000   2.84562
   R36        2.07976   0.00000   0.00000   0.00000   0.00000   2.07976
   R37        2.07982   0.00000   0.00000   0.00000   0.00000   2.07982
   R38        2.61984   0.00000   0.00000   0.00000  -0.00001   2.61983
   R39        2.65653   0.00000   0.00001   0.00000   0.00001   2.65654
   R40        2.64429   0.00000   0.00001   0.00000   0.00001   2.64430
   R41        2.03335   0.00000   0.00000   0.00000   0.00000   2.03335
   R42        2.59594   0.00000   0.00000   0.00000   0.00000   2.59594
   R43        1.91282   0.00000   0.00000   0.00000   0.00000   1.91282
   R44        2.52745   0.00000   0.00000   0.00000   0.00000   2.52745
   R45        2.03527   0.00000   0.00000   0.00000   0.00000   2.03527
   R46        3.78052   0.00001   0.00005   0.00003   0.00008   3.78061
   R47        1.84946   0.00000   0.00001   0.00000   0.00000   1.84946
   R48        2.62692   0.00001  -0.00011   0.00002  -0.00009   2.62683
   R49        3.63097   0.00000   0.00000   0.00003   0.00002   3.63099
   R50        2.38793   0.00000   0.00000   0.00000   0.00000   2.38793
   R51        2.59829   0.00000  -0.00002   0.00000  -0.00001   2.59827
   R52        2.86932   0.00000   0.00000   0.00000   0.00000   2.86932
   R53        4.81106  -0.00001  -0.00039   0.00002  -0.00037   4.81069
   R54        2.76229   0.00000   0.00000   0.00001   0.00001   2.76230
   R55        1.91391   0.00000   0.00000   0.00000   0.00000   1.91391
   R56        2.89788   0.00000   0.00000   0.00000   0.00001   2.89788
   R57        2.07315   0.00000   0.00000  -0.00001   0.00000   2.07314
   R58        2.07148   0.00000   0.00000   0.00000   0.00000   2.07148
   R59        2.42287   0.00000   0.00000   0.00000   0.00000   2.42286
   R60        2.54922   0.00001   0.00002  -0.00001   0.00001   2.54923
   R61        4.45810  -0.00001   0.00012  -0.00053  -0.00040   4.45770
   R62        1.91634   0.00000   0.00000   0.00000   0.00000   1.91633
   R63        2.78980   0.00000  -0.00001   0.00001  -0.00001   2.78980
   R64        2.06617   0.00000   0.00000   0.00000   0.00000   2.06617
   R65        2.06949   0.00000   0.00000   0.00000   0.00000   2.06950
   R66        2.07074   0.00000   0.00000   0.00000   0.00000   2.07074
   R67        2.07156   0.00000   0.00001   0.00001   0.00002   2.07157
   R68        2.06928   0.00000  -0.00001  -0.00001  -0.00002   2.06926
   R69        2.06938   0.00000   0.00000   0.00000   0.00001   2.06939
   R70        2.08145   0.00000   0.00000   0.00000   0.00000   2.08145
   R71        2.07512   0.00000   0.00000   0.00000   0.00000   2.07512
   R72        2.92602   0.00000  -0.00003   0.00000  -0.00002   2.92599
   R73        2.91662   0.00000   0.00001   0.00000   0.00001   2.91662
   R74        2.07932   0.00000   0.00000   0.00000   0.00001   2.07933
   R75        2.06888   0.00000   0.00001   0.00000   0.00001   2.06888
   R76        2.88169   0.00000  -0.00001   0.00000  -0.00001   2.88168
   R77        2.39902   0.00000  -0.00002   0.00000  -0.00002   2.39900
   R78        4.20814   0.00000  -0.00001   0.00010   0.00009   4.20823
   R79        2.57558   0.00000   0.00001   0.00001   0.00002   2.57560
   R80        1.90934   0.00000   0.00000   0.00000   0.00000   1.90934
   R81        1.93266   0.00000  -0.00002   0.00000  -0.00002   1.93265
   R82        2.07454   0.00000   0.00000   0.00000   0.00000   2.07454
   R83        2.07299   0.00000   0.00000   0.00000   0.00000   2.07299
   R84        2.07563   0.00000   0.00000   0.00000   0.00000   2.07562
    A1        1.93128   0.00000   0.00000   0.00000   0.00000   1.93128
    A2        1.93855   0.00000  -0.00001   0.00000  -0.00001   1.93854
    A3        1.93611   0.00000   0.00000   0.00000   0.00000   1.93610
    A4        1.89577   0.00000   0.00002   0.00000   0.00002   1.89579
    A5        1.88198   0.00000   0.00000   0.00000   0.00000   1.88198
    A6        1.87820   0.00000   0.00000   0.00000   0.00000   1.87820
    A7        1.97821   0.00001   0.00000   0.00001   0.00000   1.97822
    A8        1.91043   0.00000  -0.00001   0.00000  -0.00001   1.91042
    A9        1.90723   0.00000   0.00000   0.00000   0.00000   1.90723
   A10        1.89400   0.00000   0.00000   0.00000   0.00000   1.89399
   A11        1.90046   0.00000   0.00000   0.00000   0.00000   1.90046
   A12        1.87044   0.00000   0.00000   0.00000   0.00000   1.87045
   A13        1.99427   0.00000  -0.00001   0.00000  -0.00001   1.99427
   A14        1.94367   0.00000   0.00001   0.00000   0.00001   1.94368
   A15        1.92401   0.00000  -0.00002   0.00000  -0.00002   1.92399
   A16        1.88810   0.00000   0.00001   0.00000   0.00001   1.88811
   A17        1.85733   0.00000   0.00000   0.00000   0.00000   1.85733
   A18        1.84886   0.00000   0.00001  -0.00001   0.00001   1.84887
   A19        2.16635   0.00000  -0.00001   0.00000  -0.00001   2.16634
   A20        1.97468   0.00000   0.00002  -0.00001   0.00001   1.97470
   A21        2.14181   0.00000  -0.00001   0.00001  -0.00001   2.14180
   A22        1.60613   0.00000   0.00010  -0.00004   0.00006   1.60619
   A23        1.99011   0.00000  -0.00006   0.00002  -0.00004   1.99007
   A24        1.94425   0.00000  -0.00002   0.00000  -0.00002   1.94423
   A25        1.92185   0.00000   0.00001   0.00000   0.00001   1.92186
   A26        1.93723   0.00000   0.00000  -0.00001  -0.00001   1.93722
   A27        1.89121   0.00000   0.00000   0.00000   0.00000   1.89121
   A28        1.88258   0.00000   0.00001   0.00000   0.00001   1.88260
   A29        1.88489   0.00000   0.00000   0.00000   0.00000   1.88489
   A30        1.95911   0.00000  -0.00001   0.00000  -0.00001   1.95910
   A31        1.90509   0.00000   0.00000  -0.00001  -0.00001   1.90508
   A32        1.91145   0.00000   0.00001   0.00000   0.00001   1.91146
   A33        1.90836   0.00000   0.00000   0.00000   0.00001   1.90837
   A34        1.91884   0.00000  -0.00001   0.00001  -0.00001   1.91884
   A35        1.85819   0.00000   0.00001   0.00000   0.00001   1.85820
   A36        2.29552   0.00000   0.00005   0.00000   0.00005   2.29556
   A37        2.15378   0.00000  -0.00005   0.00001  -0.00004   2.15374
   A38        1.83332   0.00000   0.00000  -0.00001  -0.00001   1.83331
   A39        1.90590   0.00000   0.00000   0.00000   0.00001   1.90591
   A40        2.25583   0.00000   0.00001   0.00000   0.00001   2.25585
   A41        2.11971   0.00000  -0.00002  -0.00001  -0.00002   2.11969
   A42        1.90096   0.00000  -0.00001   0.00001   0.00000   1.90095
   A43        2.18942   0.00000  -0.00002  -0.00001  -0.00002   2.18939
   A44        2.19262   0.00000   0.00003   0.00000   0.00003   2.19264
   A45        1.90661   0.00000   0.00002  -0.00001   0.00001   1.90662
   A46        2.18854   0.00000   0.00000   0.00001   0.00001   2.18855
   A47        2.18744   0.00000  -0.00001  -0.00001  -0.00002   2.18742
   A48        1.87793   0.00000  -0.00001   0.00000  -0.00001   1.87792
   A49        2.12111   0.00001  -0.00002   0.00001  -0.00002   2.12109
   A50        2.27118  -0.00001   0.00004  -0.00003   0.00001   2.27119
   A51        1.94078   0.00000   0.00000  -0.00001   0.00000   1.94078
   A52        1.94132   0.00000   0.00000   0.00000   0.00000   1.94132
   A53        1.92312   0.00000   0.00001   0.00000   0.00001   1.92313
   A54        1.89063   0.00000  -0.00001   0.00000  -0.00001   1.89062
   A55        1.88420   0.00000   0.00001   0.00001   0.00002   1.88422
   A56        1.88177   0.00000  -0.00002  -0.00001  -0.00003   1.88174
   A57        1.97271   0.00000   0.00000  -0.00001  -0.00001   1.97269
   A58        1.90427   0.00000  -0.00001   0.00000  -0.00001   1.90426
   A59        1.90510   0.00000   0.00001   0.00001   0.00002   1.90512
   A60        1.91098   0.00000   0.00000   0.00001   0.00001   1.91099
   A61        1.91033   0.00000   0.00000   0.00000  -0.00001   1.91033
   A62        1.85684   0.00000   0.00000   0.00000   0.00000   1.85685
   A63        2.31502   0.00000   0.00001  -0.00001   0.00000   2.31503
   A64        2.13966   0.00000  -0.00001   0.00001   0.00000   2.13966
   A65        1.82849   0.00000   0.00000   0.00000   0.00000   1.82849
   A66        1.91220   0.00000   0.00001  -0.00001   0.00000   1.91220
   A67        2.25377   0.00000   0.00000   0.00001   0.00001   2.25378
   A68        2.11713   0.00000  -0.00001   0.00000  -0.00001   2.11711
   A69        1.90086   0.00000  -0.00001   0.00000   0.00000   1.90086
   A70        2.18939   0.00000  -0.00001   0.00000  -0.00001   2.18938
   A71        2.19286   0.00000   0.00001   0.00000   0.00001   2.19287
   A72        1.91027   0.00000   0.00001   0.00000   0.00001   1.91028
   A73        2.18850   0.00000   0.00000   0.00000   0.00000   2.18850
   A74        2.18433   0.00000  -0.00001   0.00001  -0.00001   2.18433
   A75        1.87295   0.00000  -0.00001   0.00001   0.00000   1.87294
   A76        2.20106   0.00000  -0.00003  -0.00005  -0.00008   2.20098
   A77        2.20834   0.00000   0.00004   0.00005   0.00009   2.20842
   A78        1.87179   0.00000  -0.00002   0.00002   0.00000   1.87179
   A79        1.93824   0.00000  -0.00004   0.00005   0.00000   1.93825
   A80        2.02475   0.00000   0.00013  -0.00003   0.00010   2.02485
   A81        1.62355   0.00000   0.00010  -0.00008   0.00002   1.62357
   A82        2.12156   0.00000   0.00000  -0.00001  -0.00001   2.12155
   A83        2.12683   0.00000   0.00000   0.00001   0.00001   2.12684
   A84        2.03476   0.00000   0.00000   0.00000  -0.00001   2.03475
   A85        2.18808   0.00000   0.00001  -0.00012  -0.00010   2.18798
   A86        2.13292   0.00000   0.00002   0.00000   0.00001   2.13293
   A87        2.07561   0.00000   0.00000   0.00000   0.00000   2.07562
   A88        2.07228   0.00000  -0.00001   0.00000  -0.00001   2.07227
   A89        1.99912  -0.00001  -0.00002  -0.00001  -0.00003   1.99909
   A90        1.89934   0.00000   0.00003  -0.00001   0.00001   1.89935
   A91        1.90572   0.00000  -0.00002   0.00002   0.00000   1.90572
   A92        1.81725   0.00000   0.00005  -0.00001   0.00004   1.81728
   A93        1.93630   0.00000  -0.00002   0.00001  -0.00001   1.93629
   A94        1.90231   0.00000  -0.00001   0.00001   0.00000   1.90231
   A95        2.11457   0.00000   0.00003   0.00001   0.00003   2.11460
   A96        2.02356   0.00000  -0.00003   0.00003  -0.00001   2.02356
   A97        2.14387   0.00000   0.00001  -0.00003  -0.00002   2.14385
   A98        1.98630   0.00000  -0.00007   0.00008   0.00001   1.98631
   A99        2.05965   0.00000   0.00001   0.00000   0.00001   2.05967
   A100       2.16431   0.00000   0.00000  -0.00002  -0.00001   2.16429
   A101       2.04818   0.00000  -0.00001   0.00001   0.00001   2.04819
   A102       1.89426   0.00000   0.00000   0.00000   0.00000   1.89426
   A103       1.92223   0.00000   0.00000   0.00001   0.00001   1.92224
   A104       1.92192   0.00000  -0.00001   0.00000  -0.00001   1.92191
   A105       1.89503   0.00000   0.00000   0.00000   0.00000   1.89503
   A106       1.90747   0.00000  -0.00003   0.00000  -0.00003   1.90744
   A107       1.92243   0.00000   0.00002   0.00000   0.00002   1.92246
   A108       1.90259   0.00000   0.00001   0.00002   0.00004   1.90263
   A109       1.90576   0.00000  -0.00001  -0.00001  -0.00002   1.90574
   A110       1.97835   0.00000  -0.00001  -0.00001  -0.00002   1.97833
   A111       1.87327   0.00000   0.00002   0.00001   0.00002   1.87329
   A112       1.89522   0.00000  -0.00002  -0.00002  -0.00004   1.89518
   A113       1.90578   0.00000   0.00002   0.00001   0.00003   1.90581
   A114       1.84250   0.00000  -0.00001   0.00000  -0.00001   1.84249
   A115       1.93285   0.00000   0.00001   0.00000   0.00001   1.93286
   A116       1.91820   0.00000  -0.00001   0.00000  -0.00001   1.91819
   A117       1.88018   0.00000   0.00000   0.00001   0.00001   1.88019
   A118       1.90694   0.00000  -0.00001   0.00000  -0.00001   1.90694
   A119       1.97769   0.00000   0.00001   0.00000   0.00001   1.97770
   A120       1.91864   0.00000   0.00000   0.00001   0.00001   1.91865
   A121       1.92276   0.00000   0.00002  -0.00001   0.00001   1.92277
   A122       2.02185   0.00001   0.00005   0.00000   0.00006   2.02191
   A123       1.86358   0.00000  -0.00004  -0.00001  -0.00005   1.86353
   A124       1.87161   0.00000  -0.00003   0.00001  -0.00002   1.87159
   A125       1.85799   0.00000  -0.00001  -0.00001  -0.00002   1.85797
   A126       2.35466  -0.00002   0.00017  -0.00008   0.00009   2.35474
   A127       2.10668   0.00000   0.00002   0.00001   0.00002   2.10670
   A128       2.06795   0.00000   0.00003   0.00000   0.00002   2.06797
   A129       2.10832  -0.00001  -0.00004  -0.00001  -0.00005   2.10827
   A130       2.11349   0.00000   0.00005   0.00001   0.00006   2.11354
   A131       2.06636   0.00000  -0.00003   0.00000  -0.00003   2.06633
   A132       2.09894   0.00000  -0.00002  -0.00001  -0.00003   2.09891
   A133       1.93128   0.00000  -0.00001   0.00000  -0.00001   1.93127
   A134       1.93567   0.00000   0.00000   0.00000   0.00000   1.93567
   A135       1.94574   0.00000   0.00000   0.00000  -0.00001   1.94573
   A136       1.88247   0.00000   0.00001   0.00000   0.00001   1.88247
   A137       1.88219   0.00000   0.00000   0.00000   0.00000   1.88219
   A138       1.88417   0.00000   0.00000   0.00000   0.00000   1.88418
   A139       1.72215   0.00000   0.00004   0.00002   0.00006   1.72221
   A140       1.57945  -0.00001   0.00001   0.00000   0.00001   1.57946
   A141       1.50938   0.00000   0.00008  -0.00006   0.00002   1.50940
   A142       1.66785   0.00000  -0.00010  -0.00009  -0.00019   1.66766
   A143       2.97168   0.00000   0.00000   0.00001   0.00001   2.97169
   A144       1.45090   0.00000   0.00008   0.00005   0.00012   1.45102
   A145       1.55417   0.00000  -0.00007  -0.00003  -0.00009   1.55407
   A146       1.53346   0.00000  -0.00007  -0.00004  -0.00011   1.53335
   A147       1.64478   0.00000   0.00007   0.00002   0.00009   1.64486
   A148       1.42072   0.00001   0.00004   0.00002   0.00007   1.42078
   A149       1.65005   0.00000  -0.00007   0.00000  -0.00007   1.64998
   A150       1.49820   0.00000   0.00004   0.00007   0.00011   1.49831
   A151       1.62973   0.00000  -0.00004   0.00008   0.00005   1.62977
   A152       3.16666   0.00000  -0.00011   0.00002  -0.00008   3.16658
   A153       3.27632   0.00000  -0.00003  -0.00001  -0.00004   3.27628
   A154       3.17723   0.00000  -0.00001  -0.00015  -0.00017   3.17706
   A155       3.20857   0.00000  -0.00010  -0.00001  -0.00011   3.20845
   A156       3.29372   0.00000  -0.00014  -0.00001  -0.00016   3.29356
   A157       3.29566   0.00000  -0.00001   0.00002   0.00001   3.29567
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    D2       -3.09472   0.00000   0.00003   0.00001   0.00004  -3.09469
    D3       -1.05130   0.00000   0.00003   0.00000   0.00003  -1.05127
    D4       -1.03545   0.00000   0.00002   0.00000   0.00002  -1.03543
    D5        1.08144   0.00000   0.00002   0.00000   0.00002   1.08146
    D6        3.12487   0.00000   0.00002   0.00000   0.00002   3.12488
    D7       -3.12355   0.00000   0.00003   0.00000   0.00003  -3.12352
    D8       -1.00666   0.00000   0.00002   0.00001   0.00003  -1.00663
    D9        1.03677   0.00000   0.00003   0.00000   0.00003   1.03680
   D10       -1.23368   0.00000   0.00006   0.00001   0.00007  -1.23361
   D11        0.91209   0.00000   0.00008   0.00001   0.00009   0.91218
   D12        2.95904   0.00000   0.00008   0.00000   0.00009   2.95913
   D13        2.92341   0.00000   0.00007   0.00000   0.00007   2.92348
   D14       -1.21401   0.00000   0.00008   0.00001   0.00009  -1.21391
   D15        0.83294   0.00000   0.00009   0.00000   0.00009   0.83304
   D16        0.89298   0.00000   0.00006   0.00001   0.00007   0.89305
   D17        3.03875   0.00000   0.00008   0.00001   0.00009   3.03884
   D18       -1.19748   0.00000   0.00009   0.00000   0.00009  -1.19739
   D19       -0.27614   0.00000  -0.00031   0.00010  -0.00021  -0.27635
   D20        2.89296   0.00000  -0.00031   0.00012  -0.00019   2.89277
   D21       -2.45176   0.00000  -0.00033   0.00010  -0.00023  -2.45199
   D22        0.71734   0.00000  -0.00032   0.00011  -0.00021   0.71713
   D23        1.85134   0.00000  -0.00035   0.00010  -0.00024   1.85109
   D24       -1.26275   0.00000  -0.00034   0.00012  -0.00022  -1.26297
   D25       -2.83969   0.00000  -0.00001   0.00003   0.00002  -2.83966
   D26        0.27184   0.00000  -0.00001   0.00001   0.00000   0.27184
   D27        3.02151   0.00000  -0.00004  -0.00001  -0.00005   3.02146
   D28       -0.09302   0.00000  -0.00003   0.00000  -0.00003  -0.09305
   D29       -0.63597   0.00000   0.00005  -0.00009  -0.00004  -0.63601
   D30       -0.51767   0.00000   0.00008  -0.00013  -0.00004  -0.51771
   D31        1.67477   0.00000   0.00006  -0.00007  -0.00001   1.67476
   D32       -0.98874   0.00000  -0.00002   0.00001  -0.00001  -0.98875
   D33        1.12994   0.00000  -0.00002   0.00001  -0.00001   1.12993
   D34       -3.12520   0.00000   0.00000   0.00000   0.00000  -3.12520
   D35       -3.08746   0.00000  -0.00001   0.00000   0.00000  -3.08747
   D36       -0.96878   0.00000  -0.00001   0.00000  -0.00001  -0.96879
   D37        1.05926   0.00000   0.00001   0.00000   0.00000   1.05927
   D38        1.10944   0.00000  -0.00002   0.00001  -0.00001   1.10943
   D39       -3.05507   0.00000  -0.00002   0.00000  -0.00001  -3.05508
   D40       -1.02702   0.00000   0.00000   0.00000   0.00000  -1.02703
   D41        0.07363   0.00000   0.00001  -0.00005  -0.00005   0.07358
   D42       -3.10994   0.00000   0.00006  -0.00006   0.00000  -3.10995
   D43       -2.04318   0.00000   0.00001  -0.00004  -0.00003  -2.04321
   D44        1.05644   0.00000   0.00006  -0.00005   0.00001   1.05644
   D45        2.20589   0.00000   0.00000  -0.00005  -0.00005   2.20585
   D46       -0.97768   0.00000   0.00005  -0.00006   0.00000  -0.97768
   D47        3.10335   0.00000   0.00005  -0.00002   0.00003   3.10338
   D48        0.02544   0.00000   0.00010  -0.00001   0.00009   0.02553
   D49       -0.00196   0.00000   0.00001  -0.00001   0.00000  -0.00196
   D50       -3.07987   0.00000   0.00005   0.00000   0.00005  -3.07982
   D51       -3.10162   0.00000  -0.00005   0.00003  -0.00002  -3.10163
   D52        0.01958   0.00000  -0.00004   0.00002  -0.00002   0.01956
   D53        0.00743   0.00000  -0.00001   0.00002   0.00002   0.00745
   D54        3.12863   0.00000   0.00001   0.00001   0.00002   3.12865
   D55       -0.00431   0.00000  -0.00001   0.00000  -0.00002  -0.00432
   D56       -2.98992   0.00000  -0.00006   0.00012   0.00006  -2.98986
   D57        3.07948   0.00000  -0.00005  -0.00002  -0.00006   3.07942
   D58        0.09388   0.00000  -0.00010   0.00011   0.00001   0.09389
   D59       -0.01046   0.00000   0.00000  -0.00003  -0.00003  -0.01048
   D60        3.09555   0.00000   0.00005  -0.00002   0.00004   3.09559
   D61       -3.13161   0.00000  -0.00001  -0.00001  -0.00003  -3.13163
   D62       -0.02560   0.00000   0.00004   0.00000   0.00004  -0.02556
   D63        0.00902   0.00000   0.00001   0.00002   0.00003   0.00905
   D64        2.97655   0.00000   0.00006  -0.00012  -0.00006   2.97650
   D65       -3.09701   0.00000  -0.00005   0.00001  -0.00004  -3.09705
   D66       -0.12948   0.00000   0.00000  -0.00013  -0.00013  -0.12961
   D67       -2.16117   0.00000   0.00013   0.00007   0.00019  -2.16097
   D68        1.03781   0.00000  -0.00003   0.00001  -0.00002   1.03779
   D69        2.68220   0.00000   0.00004   0.00003   0.00007   2.68226
   D70       -0.61346   0.00000   0.00005   0.00001   0.00006  -0.61341
   D71        1.17533   0.00000   0.00007   0.00022   0.00029   1.17562
   D72       -1.90888   0.00000  -0.00008   0.00016   0.00008  -1.90880
   D73       -0.26449   0.00000  -0.00002   0.00018   0.00016  -0.26433
   D74        2.72303   0.00000  -0.00001   0.00017   0.00016   2.72319
   D75       -1.05249   0.00000   0.00002   0.00005   0.00008  -1.05241
   D76        3.10020   0.00000   0.00003   0.00005   0.00008   3.10028
   D77        1.07777   0.00000   0.00003   0.00005   0.00007   1.07785
   D78        1.05633   0.00000   0.00002   0.00005   0.00007   1.05640
   D79       -1.07416   0.00000   0.00003   0.00005   0.00007  -1.07409
   D80       -3.09659   0.00000   0.00002   0.00004   0.00007  -3.09653
   D81       -3.14102   0.00000   0.00000   0.00004   0.00005  -3.14098
   D82        1.01167   0.00000   0.00001   0.00004   0.00005   1.01172
   D83       -1.01076   0.00000   0.00001   0.00004   0.00004  -1.01072
   D84       -0.08459   0.00000  -0.00074  -0.00044  -0.00118  -0.08577
   D85        3.06338   0.00000  -0.00069  -0.00040  -0.00109   3.06228
   D86        2.04214   0.00000  -0.00075  -0.00044  -0.00119   2.04094
   D87       -1.09308   0.00000  -0.00070  -0.00041  -0.00111  -1.09419
   D88       -2.21191   0.00000  -0.00075  -0.00044  -0.00119  -2.21310
   D89        0.93605   0.00000  -0.00070  -0.00040  -0.00110   0.93495
   D90       -3.13734   0.00000   0.00005   0.00004   0.00009  -3.13725
   D91       -0.01053   0.00000   0.00005   0.00004   0.00010  -0.01043
   D92       -0.00131   0.00000   0.00000   0.00001   0.00002  -0.00129
   D93        3.12551   0.00000   0.00001   0.00001   0.00002   3.12553
   D94        3.13600   0.00000  -0.00005  -0.00004  -0.00008   3.13592
   D95        0.00645   0.00000   0.00001  -0.00001   0.00000   0.00644
   D96       -0.00074   0.00000  -0.00001  -0.00001  -0.00002  -0.00076
   D97       -3.13030   0.00000   0.00005   0.00001   0.00006  -3.13023
   D98        0.00292   0.00000   0.00000  -0.00001  -0.00001   0.00291
   D99        3.10259   0.00000   0.00003  -0.00002   0.00001   3.10261
   D100      -3.12526   0.00000   0.00000  -0.00001  -0.00001  -3.12527
   D101      -0.02558   0.00000   0.00002  -0.00002   0.00001  -0.02558
   D102       0.00261   0.00000   0.00001   0.00000   0.00002   0.00263
   D103      -3.12586   0.00000  -0.00001   0.00000  -0.00001  -3.12587
   D104       3.13214   0.00000  -0.00005  -0.00002  -0.00007   3.13207
   D105       0.00367   0.00000  -0.00007  -0.00002  -0.00009   0.00358
   D106      -0.00336   0.00000  -0.00001   0.00001  -0.00001  -0.00337
   D107      -3.10281   0.00000  -0.00003   0.00002  -0.00002  -3.10283
   D108       3.12514   0.00000   0.00001   0.00001   0.00002   3.12517
   D109       0.02569   0.00000  -0.00001   0.00002   0.00001   0.02571
   D110       0.33946   0.00000  -0.00008  -0.00003  -0.00012   0.33934
   D111       3.13504   0.00000   0.00087   0.00032   0.00119   3.13622
   D112       1.82925   0.00000   0.00001  -0.00009  -0.00008   1.82917
   D113      -2.95426   0.00000   0.00006  -0.00002   0.00004  -2.95422
   D114      -1.32386   0.00000   0.00002   0.00007   0.00009  -1.32377
   D115      -2.85194   0.00000  -0.00006  -0.00004  -0.00010  -2.85204
   D116      -0.05636   0.00000   0.00090   0.00031   0.00121  -0.05516
   D117      -1.36215   0.00000   0.00004  -0.00010  -0.00006  -1.36221
   D118       0.13753   0.00000   0.00009  -0.00003   0.00006   0.13759
   D119       1.76793   0.00000   0.00005   0.00006   0.00011   1.76803
   D120       0.38605   0.00000   0.00004   0.00006   0.00010   0.38616
   D121      -1.84270   0.00000  -0.00008   0.00006  -0.00002  -1.84272
   D122       0.22253   0.00000  -0.00006   0.00005  -0.00001   0.22252
   D123      -2.57715   0.00000  -0.00100  -0.00030  -0.00130  -2.57845
   D124      -1.28732   0.00000  -0.00014   0.00012  -0.00003  -1.28735
   D125      -2.77325   0.00000  -0.00018   0.00005  -0.00013  -2.77338
   D126       1.89138   0.00000  -0.00016  -0.00004  -0.00020   1.89118
   D127      -1.92025   0.00000  -0.00010   0.00002  -0.00008  -1.92033
   D128       1.56325   0.00000  -0.00104  -0.00033  -0.00137   1.56188
   D129       2.85308   0.00000  -0.00018   0.00008  -0.00010   2.85298
   D130       1.36715   0.00000  -0.00022   0.00001  -0.00021   1.36695
   D131      -0.25140   0.00000  -0.00020  -0.00007  -0.00027  -0.25167
   D132       0.88092   0.00000   0.00006   0.00014   0.00021   0.88112
   D133      -2.27125   0.00000   0.00008  -0.00003   0.00006  -2.27119
   D134       0.10417   0.00000  -0.00007  -0.00009  -0.00016   0.10401
   D135      -3.11238   0.00000  -0.00003  -0.00008  -0.00011  -3.11249
   D136      -3.02739   0.00000  -0.00009   0.00007  -0.00001  -3.02740
   D137       0.03925   0.00000  -0.00005   0.00008   0.00003   0.03929
   D138      -1.12234   0.00000  -0.00102  -0.00051  -0.00153  -1.12386
   D139       0.91918   0.00000  -0.00100  -0.00049  -0.00149   0.91769
   D140       3.04791   0.00000  -0.00100  -0.00050  -0.00149   3.04642
   D141       2.00918   0.00000  -0.00100  -0.00067  -0.00167   2.00751
   D142      -2.23249   0.00000  -0.00098  -0.00066  -0.00164  -2.23412
   D143      -0.10376   0.00000  -0.00098  -0.00066  -0.00163  -0.10539
   D144       3.06404   0.00000  -0.00005  -0.00015  -0.00020   3.06384
   D145       1.33300   0.00000  -0.00007  -0.00017  -0.00024   1.33276
   D146      -1.64421  -0.00001  -0.00003  -0.00016  -0.00019  -1.64441
   D147      -0.22977   0.00000   0.00001  -0.00013  -0.00012  -0.22989
   D148      -1.62046   0.00000   0.00007   0.00006   0.00013  -1.62033
   D149       0.40481   0.00000   0.00013   0.00004   0.00017   0.40498
   D150       2.47940   0.00000   0.00013   0.00004   0.00017   2.47957
   D151       1.59595   0.00000   0.00003   0.00005   0.00008   1.59603
   D152      -2.66196   0.00000   0.00010   0.00002   0.00012  -2.66184
   D153      -0.58738   0.00000   0.00009   0.00003   0.00012  -0.58725
   D154       0.74498   0.00000  -0.00006   0.00001  -0.00005   0.74493
   D155      -2.44742   0.00000  -0.00002   0.00004   0.00002  -2.44740
   D156      -1.32718   0.00000  -0.00011   0.00004  -0.00008  -1.32725
   D157       1.76361   0.00000  -0.00007   0.00007   0.00000   1.76361
   D158       2.91213   0.00000  -0.00012   0.00003  -0.00009   2.91205
   D159      -0.28027   0.00000  -0.00008   0.00006  -0.00001  -0.28028
   D160       0.95267   0.00000  -0.00003  -0.00001  -0.00004   0.95263
   D161      -2.13455   0.00000  -0.00007  -0.00005  -0.00012  -2.13467
   D162       0.02799   0.00000  -0.00003   0.00001  -0.00002   0.02797
   D163      -2.94994   0.00000  -0.00007   0.00001  -0.00006  -2.95000
   D164       3.11784   0.00000   0.00001   0.00004   0.00006   3.11790
   D165       0.13991   0.00000  -0.00003   0.00004   0.00001   0.13993
   D166      -2.56035   0.00000  -0.00008   0.00001  -0.00007  -2.56041
   D167       0.54829   0.00000   0.00006   0.00007   0.00013   0.54842
   D168      -1.10856   0.00000   0.00000   0.00006   0.00006  -1.10850
   D169       2.19043   0.00000  -0.00001   0.00006   0.00005   2.19048
   D170      -3.06788   0.00000  -0.00009  -0.00006  -0.00015  -3.06803
   D171      -0.99552   0.00000  -0.00008  -0.00006  -0.00014  -0.99566
   D172       1.12799   0.00000  -0.00005  -0.00006  -0.00011   1.12788
   D173       0.23638   0.00000  -0.00013  -0.00006  -0.00019   0.23619
   D174       2.30874   0.00000  -0.00013  -0.00006  -0.00018   2.30856
   D175      -1.85093   0.00000  -0.00010  -0.00006  -0.00016  -1.85108
   D176       1.06822   0.00000   0.00011  -0.00007   0.00004   1.06826
   D177       3.11725   0.00000   0.00007  -0.00008  -0.00001   3.11724
   D178      -1.05625   0.00000   0.00011  -0.00009   0.00002  -1.05624
   D179      -0.93861   0.00000   0.00011  -0.00007   0.00004  -0.93857
   D180       1.11042   0.00000   0.00007  -0.00008  -0.00001   1.11042
   D181      -3.06308   0.00000   0.00011  -0.00009   0.00002  -3.06306
   D182      -3.05022   0.00000   0.00011  -0.00007   0.00004  -3.05017
   D183      -1.00118   0.00000   0.00007  -0.00008  -0.00001  -1.00119
   D184       1.10850   0.00000   0.00011  -0.00009   0.00002   1.10852
   D185      -3.07457   0.00000  -0.00007   0.00003  -0.00004  -3.07461
   D186      -0.98618   0.00000  -0.00007   0.00003  -0.00004  -0.98622
   D187       1.11395   0.00000  -0.00007   0.00003  -0.00003   1.11392
   D188      -1.06054   0.00000  -0.00009   0.00002  -0.00006  -1.06061
   D189       1.02785   0.00000  -0.00008   0.00003  -0.00006   1.02779
   D190       3.12798   0.00000  -0.00008   0.00003  -0.00006   3.12793
   D191       1.03590   0.00000  -0.00009   0.00003  -0.00005   1.03584
   D192       3.12429   0.00000  -0.00008   0.00003  -0.00005   3.12424
   D193      -1.05876   0.00000  -0.00008   0.00003  -0.00005  -1.05881
   D194      -2.41325   0.00000  -0.00036  -0.00003  -0.00039  -2.41364
   D195       0.75168   0.00000  -0.00040   0.00004  -0.00036   0.75132
   D196       1.72058   0.00000  -0.00037  -0.00005  -0.00043   1.72015
   D197      -1.39768   0.00000  -0.00042   0.00002  -0.00039  -1.39807
   D198      -0.26908   0.00000  -0.00031  -0.00005  -0.00035  -0.26943
   D199       2.89585   0.00000  -0.00035   0.00003  -0.00032   2.89553
   D200       3.10935   0.00000   0.00005   0.00002   0.00006   3.10941
   D201      -0.05612   0.00000   0.00009  -0.00006   0.00003  -0.05609
   D202      -3.05337   0.00000  -0.00008   0.00006  -0.00002  -3.05339
   D203      -1.33407   0.00000  -0.00005   0.00008   0.00003  -1.33404
   D204       1.64257   0.00000  -0.00008   0.00007  -0.00001   1.64256
   D205       0.21785   0.00000  -0.00012   0.00004  -0.00007   0.21778
   D206      -0.01435   0.00000   0.00005  -0.00001   0.00004  -0.01431
   D207       3.02680   0.00000   0.00004  -0.00003   0.00001   3.02682
   D208      -3.13259   0.00000   0.00000   0.00007   0.00008  -3.13252
   D209      -0.09143   0.00000  -0.00001   0.00005   0.00005  -0.09139
         Item               Value     Threshold  Converged?
 Maximum Force            0.000019     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.006034     0.001800     NO 
 RMS     Displacement     0.000940     0.001200     YES
 Predicted change in Energy=-2.420583D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.937072    0.887312    1.046664
      2          6           0       -6.211231   -0.175157   -0.038210
      3          6           0       -5.152470   -1.294162   -0.078369
      4          6           0       -3.792710   -0.851553   -0.607995
      5          8           0       -3.597046    0.213785   -1.244398
      6          8           0       -2.804259   -1.745661   -0.352994
      7          6           0       -3.111889    3.768548   -2.619386
      8          6           0       -1.772098    3.846802   -3.383941
      9          6           0       -0.735787    2.916016   -2.814310
     10          6           0       -0.804972    1.974710   -1.800612
     11          7           0        0.579720    2.825083   -3.308271
     12          6           0        1.252263    1.852130   -2.608235
     13          7           0        0.435736    1.328463   -1.685271
     14          6           0        3.942691    4.319896    1.661358
     15          6           0        4.343615    2.973042    2.298467
     16          6           0        3.574861    1.805045    1.739587
     17          6           0        2.526915    1.716231    0.836315
     18          7           0        3.843497    0.475406    2.108527
     19          6           0        2.977500   -0.355675    1.440367
     20          7           0        2.171781    0.374114    0.661234
     21          1           0       -4.979300    1.389884    0.862846
     22          1           0       -5.908448    0.432099    2.047777
     23          1           0       -6.722791    1.653356    1.052570
     24          1           0       -7.195586   -0.632007    0.137100
     25          1           0       -6.250588    0.312000   -1.020531
     26          1           0       -5.004780   -1.741121    0.914080
     27          1           0       -5.489151   -2.113650   -0.731784
     28          1           0       -3.504728    2.745402   -2.604699
     29          1           0       -3.855965    4.417171   -3.095509
     30          1           0       -2.991026    4.097580   -1.579892
     31          1           0       -1.944859    3.596452   -4.442033
     32          1           0       -1.397868    4.881935   -3.365266
     33          1           0       -1.649067    1.683511   -1.196727
     34          1           0        0.960546    3.374347   -4.068339
     35          1           0        2.265188    1.535600   -2.795805
     36          1           0        4.124432    4.316679    0.579648
     37          1           0        2.881825    4.539869    1.832142
     38          1           0        4.528785    5.134862    2.099885
     39          1           0        4.187564    3.028580    3.386492
     40          1           0        5.421309    2.808626    2.147302
     41          1           0        2.006161    2.504133    0.320750
     42          1           0        4.552603    0.181128    2.768193
     43          1           0        2.942177   -1.427750    1.537191
     44          8           0       -0.653936   -1.264727   -1.483828
     45          1           0       -0.867778   -0.799179   -2.317721
     46          1           0       -1.854650   -1.502717   -0.825113
     47          6           0        3.356244   -1.958545   -1.873920
     48          8           0        2.586745   -0.969799   -2.038339
     49          7           0        2.865511   -3.219129   -1.627777
     50          6           0        1.435591   -3.519938   -1.667105
     51          6           0        0.724713   -3.412708   -0.312573
     52          8           0        0.966761   -2.441411    0.488574
     53          7           0       -0.200639   -4.359932   -0.055143
     54          1           0        0.933521   -2.771689   -2.292877
     55          1           0        1.288123   -4.511975   -2.109509
     56          1           0        3.518756   -3.978242   -1.476851
     57          1           0       -0.346966   -5.084032   -0.749856
     58          6           0       -1.149627   -4.301753    1.074233
     59          1           0       -1.730104   -5.228199    1.088488
     60          1           0       -0.604843   -4.216782    2.020436
     61          1           0       -1.829062   -3.450744    0.952142
     62          6           0        4.866353   -1.820392   -1.951104
     63          1           0        5.146491   -1.526363   -2.969331
     64          1           0        5.189198   -1.018118   -1.279420
     65          1           0        5.400137   -2.741472   -1.694458
     66          6           0       -1.751347    0.777247    4.605773
     67          1           0       -1.706949   -0.229672    5.050010
     68          1           0       -2.589732    1.282292    5.103646
     69          6           0       -2.079995    0.696092    3.094862
     70          1           0       -3.063422    0.224349    2.949731
     71          1           0       -2.146232    1.702261    2.668436
     72          8           0       -0.733018    0.366292    1.097144
     73          6           0       -1.079702   -0.071520    2.237210
     74          7           0       -0.588160   -1.251304    2.710625
     75          1           0       -0.866969   -1.607851    3.613954
     76          1           0        0.001780   -1.814798    2.093872
     77          6           0       -0.445077    1.542317    4.906514
     78          1           0       -0.503029    2.571184    4.528046
     79          1           0       -0.259851    1.591141    5.986637
     80          1           0        0.421659    1.058929    4.435846
     81         29           0        0.681337   -0.311299   -0.483855
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0988193      0.0753221      0.0711465
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5106.0544828708 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33582 LenP2D=  121776.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000040    0.000056   -0.000026 Ang=   0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48893770     A.U. after   10 cycles
            NFock= 10  Conv=0.48D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33582 LenP2D=  121776.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001539   -0.000002273    0.000003489
      3        6           0.000000512    0.000001600   -0.000001859
      4        6          -0.000005143   -0.000000299    0.000002044
      5        8           0.000003396   -0.000000407   -0.000000724
      6        8          -0.000004430   -0.000002846   -0.000009336
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000001025    0.000002683    0.000001801
      9        6          -0.000010032   -0.000007977   -0.000003003
     10        6          -0.000001287    0.000006449   -0.000005394
     11        7           0.000005923   -0.000000141    0.000002482
     12        6          -0.000006185    0.000004004    0.000001257
     13        7           0.000016209    0.000002941    0.000004587
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000000366    0.000000591   -0.000001141
     16        6          -0.000005485    0.000004691   -0.000000710
     17        6           0.000007369    0.000001781    0.000004136
     18        7          -0.000000445   -0.000002509    0.000000124
     19        6           0.000005191    0.000003438   -0.000003968
     20        7           0.000003707   -0.000007117    0.000014272
     21        1           0.000000595    0.000000543    0.000000623
     22        1          -0.000000263    0.000000005    0.000000714
     23        1           0.000000775    0.000000481   -0.000000577
     24        1           0.000000409    0.000000834   -0.000000063
     25        1          -0.000000361    0.000000089   -0.000000282
     26        1           0.000000193   -0.000000040    0.000000983
     27        1           0.000001106   -0.000000394    0.000000651
     28        1           0.000000524   -0.000000839   -0.000001202
     29        1           0.000000253    0.000000085   -0.000000379
     30        1          -0.000000233   -0.000000425   -0.000000379
     31        1           0.000000864    0.000000229   -0.000000069
     32        1           0.000000619   -0.000000352   -0.000000945
     33        1          -0.000002351   -0.000001428    0.000002075
     34        1          -0.000000337    0.000000436   -0.000000897
     35        1           0.000000886    0.000000067   -0.000000268
     36        1          -0.000000044    0.000000560    0.000000385
     37        1          -0.000000549    0.000000647    0.000000243
     38        1          -0.000000112    0.000000063    0.000000285
     39        1           0.000000345   -0.000000933    0.000000340
     40        1           0.000000237    0.000000140    0.000000985
     41        1          -0.000000711   -0.000000393   -0.000001587
     42        1           0.000000366   -0.000000029    0.000000790
     43        1          -0.000000963    0.000000073    0.000000391
     44        8           0.000001265   -0.000016439    0.000004934
     45        1           0.000000884    0.000005510   -0.000001765
     46        1           0.000007981    0.000007366    0.000013499
     47        6          -0.000003593    0.000001672   -0.000000471
     48        8           0.000007307   -0.000005095    0.000003398
     49        7          -0.000001583    0.000000542   -0.000001851
     50        6           0.000005231   -0.000002582    0.000001293
     51        6          -0.000008382    0.000005305    0.000000080
     52        8           0.000004386   -0.000009953   -0.000003023
     53        7           0.000001257    0.000004114    0.000000302
     54        1          -0.000001753    0.000000329   -0.000000967
     55        1          -0.000000199   -0.000000187    0.000000978
     56        1           0.000000719    0.000000615    0.000000596
     57        1           0.000001929   -0.000001651   -0.000001039
     58        6           0.000002082    0.000001110   -0.000001239
     59        1          -0.000001807    0.000001938    0.000000774
     60        1          -0.000000018   -0.000001646   -0.000000821
     61        1           0.000000015   -0.000001059    0.000001228
     62        6           0.000002197   -0.000000405    0.000002259
     63        1          -0.000000099    0.000000464   -0.000000575
     64        1          -0.000000506   -0.000000232   -0.000000525
     65        1          -0.000000192    0.000000186    0.000000152
     66        6           0.000000343   -0.000000876    0.000001861
     67        1           0.000000884    0.000000091    0.000000049
     68        1           0.000000148    0.000000542    0.000000092
     69        6          -0.000003091    0.000001908    0.000003235
     70        1           0.000000814   -0.000001206   -0.000003120
     71        1           0.000000385   -0.000000526    0.000001202
     72        8           0.000005170   -0.000017995   -0.000001561
     73        6          -0.000005236    0.000015008   -0.000004202
     74        7          -0.000002846   -0.000004949    0.000000923
     75        1           0.000000369   -0.000000414   -0.000000168
     76        1           0.000000425   -0.000000251   -0.000000161
     77        6          -0.000000252    0.000000016   -0.000001092
     78        1           0.000000417   -0.000000060    0.000000038
     79        1          -0.000000058   -0.000000159   -0.000000054
     80        1           0.000000217    0.000000223    0.000000463
     81       29          -0.000026053    0.000016682   -0.000023500
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000026053 RMS     0.000004353

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000031116 RMS     0.000002250
 Search for a local minimum.
 Step number  53 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   30   31   32   33   34
                                                     35   36   37   38   39
                                                     40   41   42   43   44
                                                     45   46   47   48   49
                                                     50   51   52   53
 DE= -7.83D-08 DEPred=-2.42D-08 R= 3.24D+00
 Trust test= 3.24D+00 RLast= 5.69D-03 DXMaxT set to 5.00D-02
 ITU=  0  0 -1 -1 -1 -1  0  1  1  1  1  1 -1 -1 -1 -1  0  1  1  1
 ITU=  1  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00040   0.00059   0.00093   0.00181   0.00218
     Eigenvalues ---    0.00228   0.00231   0.00233   0.00235   0.00275
     Eigenvalues ---    0.00346   0.00358   0.00403   0.00438   0.00617
     Eigenvalues ---    0.00669   0.00821   0.00929   0.01116   0.01190
     Eigenvalues ---    0.01231   0.01240   0.01363   0.01406   0.01445
     Eigenvalues ---    0.01610   0.01690   0.01801   0.01814   0.01857
     Eigenvalues ---    0.01958   0.02013   0.02062   0.02113   0.02215
     Eigenvalues ---    0.02235   0.02260   0.02291   0.02434   0.02508
     Eigenvalues ---    0.02571   0.02662   0.03104   0.03155   0.03428
     Eigenvalues ---    0.03619   0.03693   0.03766   0.03892   0.03965
     Eigenvalues ---    0.04092   0.04119   0.04142   0.04339   0.04367
     Eigenvalues ---    0.04657   0.04752   0.04768   0.04907   0.05069
     Eigenvalues ---    0.05247   0.05265   0.05387   0.05389   0.05396
     Eigenvalues ---    0.05432   0.05442   0.05475   0.05479   0.05484
     Eigenvalues ---    0.05523   0.05529   0.05923   0.06369   0.06717
     Eigenvalues ---    0.06904   0.07297   0.07375   0.07490   0.07641
     Eigenvalues ---    0.07694   0.08345   0.08364   0.08477   0.09173
     Eigenvalues ---    0.09342   0.09445   0.09556   0.09590   0.09922
     Eigenvalues ---    0.09966   0.10277   0.10651   0.10957   0.11943
     Eigenvalues ---    0.12236   0.12323   0.12571   0.12857   0.12948
     Eigenvalues ---    0.13207   0.13411   0.13733   0.14760   0.14925
     Eigenvalues ---    0.15793   0.15844   0.15896   0.15962   0.15966
     Eigenvalues ---    0.15978   0.15991   0.15995   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16005
     Eigenvalues ---    0.16007   0.16012   0.16014   0.16017   0.16021
     Eigenvalues ---    0.16028   0.16041   0.16049   0.16078   0.16112
     Eigenvalues ---    0.16155   0.16255   0.16379   0.17096   0.18242
     Eigenvalues ---    0.20040   0.21124   0.21571   0.21714   0.21975
     Eigenvalues ---    0.22037   0.22189   0.22514   0.22902   0.23003
     Eigenvalues ---    0.23125   0.23218   0.23961   0.24076   0.24431
     Eigenvalues ---    0.24742   0.24916   0.25008   0.25237   0.25551
     Eigenvalues ---    0.25866   0.27790   0.27982   0.28051   0.28228
     Eigenvalues ---    0.28255   0.28317   0.28443   0.29145   0.29768
     Eigenvalues ---    0.29995   0.30848   0.30880   0.31726   0.31989
     Eigenvalues ---    0.33534   0.33602   0.33615   0.33627   0.33635
     Eigenvalues ---    0.33639   0.33646   0.33698   0.33754   0.33861
     Eigenvalues ---    0.33904   0.33935   0.33955   0.33958   0.33981
     Eigenvalues ---    0.33993   0.34012   0.34026   0.34041   0.34051
     Eigenvalues ---    0.34070   0.34109   0.34121   0.34156   0.34177
     Eigenvalues ---    0.34181   0.34199   0.34254   0.34272   0.34281
     Eigenvalues ---    0.34325   0.34423   0.35194   0.35424   0.36276
     Eigenvalues ---    0.36332   0.36388   0.36558   0.39378   0.39637
     Eigenvalues ---    0.42596   0.42672   0.43655   0.45298   0.45432
     Eigenvalues ---    0.45607   0.45619   0.45701   0.45900   0.45958
     Eigenvalues ---    0.49265   0.49442   0.49512   0.49854   0.52406
     Eigenvalues ---    0.53739   0.55147   0.55231   0.55545   0.57641
     Eigenvalues ---    0.72546   0.74516   0.75739   0.801451000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    53   52   51   50   49
 RFO step:  Lambda=-4.80495813D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.72729   -0.65317   -0.35008    0.28705   -0.01108
 Iteration  1 RMS(Cart)=  0.00056315 RMS(Int)=  0.00000018
 Iteration  2 RMS(Cart)=  0.00000072 RMS(Int)=  0.00000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00000   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00000   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00000   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00000   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00000   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00000   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00000   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00000   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00000   0.00000   0.00000   0.00000   4.71564
    R1        2.91591   0.00000   0.00000   0.00000   0.00000   2.91591
    R2        2.07328   0.00000   0.00000   0.00000   0.00000   2.07327
    R3        2.07893   0.00000   0.00000   0.00000   0.00000   2.07893
    R4        2.07372   0.00000   0.00000   0.00000   0.00000   2.07372
    R5        2.91212   0.00000   0.00000   0.00000   0.00000   2.91212
    R6        2.07733   0.00000   0.00000   0.00000   0.00000   2.07733
    R7        2.07339   0.00000   0.00000   0.00000   0.00000   2.07339
    R8        2.88166   0.00000   0.00000   0.00000   0.00000   2.88167
    R9        2.07572   0.00000   0.00000   0.00000   0.00000   2.07572
   R10        2.08030   0.00000   0.00000   0.00000   0.00000   2.08030
   R11        2.37403   0.00000  -0.00001   0.00000  -0.00001   2.37401
   R12        2.56439   0.00000   0.00000   0.00001   0.00001   2.56439
   R13        5.86334   0.00000   0.00047  -0.00044   0.00003   5.86337
   R14        2.05596  -0.00001  -0.00002  -0.00007  -0.00009   2.05587
   R15        2.91882   0.00000   0.00001   0.00000   0.00001   2.91883
   R16        2.07127   0.00000   0.00000   0.00000   0.00000   2.07127
   R17        2.07100   0.00000   0.00000   0.00000   0.00000   2.07100
   R18        2.07304   0.00000   0.00000   0.00000   0.00000   2.07304
   R19        2.84389   0.00000   0.00000   0.00000   0.00000   2.84388
   R20        2.08048   0.00000   0.00000   0.00000   0.00000   2.08048
   R21        2.08033   0.00000   0.00000   0.00000   0.00000   2.08032
   R22        2.61741   0.00000  -0.00001   0.00001   0.00000   2.61741
   R23        2.66098   0.00000   0.00002  -0.00001   0.00001   2.66099
   R24        2.65255  -0.00001   0.00000  -0.00001  -0.00001   2.65255
   R25        2.03703   0.00000   0.00000   0.00000   0.00000   2.03702
   R26        2.59726   0.00000  -0.00001   0.00001   0.00000   2.59726
   R27        1.91266   0.00000   0.00000   0.00000   0.00000   1.91266
   R28        2.53026   0.00000   0.00000   0.00000   0.00000   2.53026
   R29        2.03652   0.00000   0.00000   0.00000   0.00000   2.03652
   R30        3.86935  -0.00001   0.00000   0.00003   0.00003   3.86938
   R31        2.91573   0.00000   0.00000   0.00000   0.00000   2.91574
   R32        2.07280   0.00000   0.00000   0.00000   0.00000   2.07279
   R33        2.07267   0.00000   0.00000   0.00000   0.00000   2.07267
   R34        2.07008   0.00000   0.00000   0.00000   0.00000   2.07008
   R35        2.84562   0.00000   0.00000   0.00000   0.00000   2.84562
   R36        2.07976   0.00000   0.00000   0.00000   0.00000   2.07976
   R37        2.07982   0.00000   0.00000   0.00000   0.00000   2.07982
   R38        2.61983   0.00000   0.00000   0.00000   0.00000   2.61983
   R39        2.65654   0.00000   0.00001  -0.00001   0.00000   2.65655
   R40        2.64430   0.00000   0.00000  -0.00001   0.00000   2.64430
   R41        2.03335   0.00000   0.00000   0.00000   0.00000   2.03335
   R42        2.59594   0.00000   0.00000   0.00000   0.00000   2.59594
   R43        1.91282   0.00000   0.00000   0.00000   0.00000   1.91282
   R44        2.52745   0.00000   0.00000   0.00000   0.00000   2.52745
   R45        2.03527   0.00000   0.00000   0.00000   0.00000   2.03527
   R46        3.78061   0.00000   0.00008  -0.00002   0.00005   3.78066
   R47        1.84946   0.00000   0.00000   0.00000   0.00000   1.84946
   R48        2.62683   0.00001   0.00004   0.00009   0.00013   2.62696
   R49        3.63099   0.00000  -0.00002  -0.00002  -0.00004   3.63096
   R50        2.38793   0.00000   0.00001   0.00001   0.00001   2.38794
   R51        2.59827   0.00000  -0.00002  -0.00001  -0.00002   2.59825
   R52        2.86932   0.00000   0.00000   0.00000  -0.00001   2.86931
   R53        4.81069  -0.00001  -0.00052  -0.00032  -0.00084   4.80985
   R54        2.76230   0.00000   0.00001   0.00000   0.00001   2.76231
   R55        1.91391   0.00000   0.00000   0.00000   0.00000   1.91391
   R56        2.89788   0.00000   0.00000   0.00000   0.00000   2.89788
   R57        2.07314   0.00000  -0.00001   0.00001   0.00000   2.07314
   R58        2.07148   0.00000   0.00000   0.00000   0.00000   2.07147
   R59        2.42286   0.00000  -0.00001   0.00000  -0.00001   2.42285
   R60        2.54923   0.00000   0.00002   0.00000   0.00002   2.54925
   R61        4.45770   0.00000  -0.00009   0.00027   0.00018   4.45787
   R62        1.91633   0.00000   0.00000   0.00000   0.00000   1.91634
   R63        2.78980   0.00000  -0.00001   0.00000  -0.00001   2.78979
   R64        2.06617   0.00000   0.00000   0.00000   0.00000   2.06617
   R65        2.06950   0.00000   0.00000  -0.00001   0.00000   2.06949
   R66        2.07074   0.00000   0.00000   0.00000   0.00000   2.07074
   R67        2.07157   0.00000   0.00001   0.00000   0.00001   2.07158
   R68        2.06926   0.00000  -0.00001  -0.00001  -0.00002   2.06924
   R69        2.06939   0.00000   0.00000   0.00000   0.00001   2.06939
   R70        2.08145   0.00000   0.00000   0.00000   0.00000   2.08145
   R71        2.07512   0.00000   0.00000   0.00000   0.00000   2.07512
   R72        2.92599   0.00000  -0.00002   0.00001  -0.00001   2.92598
   R73        2.91662   0.00000   0.00001   0.00000   0.00000   2.91663
   R74        2.07933   0.00000   0.00001   0.00000   0.00001   2.07933
   R75        2.06888   0.00000   0.00001   0.00000   0.00001   2.06889
   R76        2.88168   0.00000  -0.00001   0.00001   0.00000   2.88168
   R77        2.39900   0.00000  -0.00001   0.00000   0.00000   2.39900
   R78        4.20823   0.00000  -0.00003   0.00001  -0.00001   4.20822
   R79        2.57560   0.00000   0.00001  -0.00001   0.00000   2.57560
   R80        1.90934   0.00000   0.00000   0.00000   0.00000   1.90934
   R81        1.93265   0.00000  -0.00001   0.00000  -0.00001   1.93264
   R82        2.07454   0.00000   0.00000   0.00000   0.00000   2.07454
   R83        2.07299   0.00000   0.00000   0.00000   0.00000   2.07298
   R84        2.07562   0.00000   0.00000   0.00000   0.00000   2.07562
    A1        1.93128   0.00000   0.00000   0.00000   0.00001   1.93128
    A2        1.93854   0.00000   0.00000   0.00000   0.00000   1.93854
    A3        1.93610   0.00000  -0.00001   0.00000  -0.00001   1.93609
    A4        1.89579   0.00000   0.00001  -0.00001   0.00001   1.89579
    A5        1.88198   0.00000   0.00000   0.00000   0.00000   1.88198
    A6        1.87820   0.00000   0.00000   0.00000   0.00000   1.87820
    A7        1.97822   0.00001   0.00002   0.00001   0.00002   1.97824
    A8        1.91042   0.00000  -0.00001   0.00000  -0.00001   1.91042
    A9        1.90723   0.00000   0.00000   0.00000   0.00000   1.90723
   A10        1.89399   0.00000  -0.00001   0.00000  -0.00001   1.89398
   A11        1.90046   0.00000   0.00000   0.00000   0.00000   1.90046
   A12        1.87045   0.00000   0.00000   0.00000   0.00000   1.87045
   A13        1.99427   0.00000   0.00000  -0.00001   0.00000   1.99426
   A14        1.94368   0.00000   0.00000   0.00000   0.00000   1.94368
   A15        1.92399   0.00000  -0.00001  -0.00001  -0.00002   1.92397
   A16        1.88811   0.00000   0.00000   0.00000   0.00001   1.88812
   A17        1.85733   0.00000   0.00001   0.00000   0.00001   1.85734
   A18        1.84887   0.00000   0.00000   0.00001   0.00000   1.84887
   A19        2.16634   0.00000   0.00000   0.00000   0.00000   2.16634
   A20        1.97470   0.00000   0.00000   0.00000  -0.00001   1.97469
   A21        2.14180   0.00000   0.00001   0.00000   0.00001   2.14181
   A22        1.60619   0.00000  -0.00005   0.00006   0.00001   1.60620
   A23        1.99007   0.00000   0.00001  -0.00002   0.00000   1.99006
   A24        1.94423   0.00000  -0.00001   0.00000  -0.00001   1.94422
   A25        1.92186   0.00000   0.00000   0.00000   0.00000   1.92186
   A26        1.93722   0.00000   0.00000   0.00000   0.00000   1.93722
   A27        1.89121   0.00000  -0.00001   0.00000  -0.00001   1.89120
   A28        1.88260   0.00000   0.00002   0.00000   0.00002   1.88261
   A29        1.88489   0.00000   0.00001   0.00000   0.00000   1.88490
   A30        1.95910   0.00000  -0.00001   0.00000  -0.00001   1.95909
   A31        1.90508   0.00000  -0.00001   0.00000  -0.00001   1.90507
   A32        1.91146   0.00000   0.00001   0.00000   0.00001   1.91147
   A33        1.90837   0.00000   0.00001   0.00000   0.00001   1.90837
   A34        1.91884   0.00000   0.00000   0.00001   0.00000   1.91884
   A35        1.85820   0.00000   0.00001   0.00000   0.00001   1.85821
   A36        2.29556  -0.00001   0.00002  -0.00002   0.00000   2.29557
   A37        2.15374   0.00001  -0.00002   0.00002   0.00000   2.15374
   A38        1.83331   0.00000   0.00000   0.00000   0.00000   1.83331
   A39        1.90591   0.00000   0.00000   0.00000   0.00001   1.90592
   A40        2.25585   0.00000   0.00001   0.00000   0.00001   2.25586
   A41        2.11969   0.00000  -0.00001   0.00000  -0.00001   2.11967
   A42        1.90095   0.00000  -0.00001   0.00000  -0.00001   1.90095
   A43        2.18939   0.00000  -0.00002   0.00001  -0.00001   2.18939
   A44        2.19264   0.00000   0.00002  -0.00001   0.00002   2.19266
   A45        1.90662   0.00000   0.00001   0.00000   0.00001   1.90663
   A46        2.18855   0.00000   0.00001   0.00000   0.00000   2.18855
   A47        2.18742   0.00000  -0.00001   0.00000  -0.00001   2.18741
   A48        1.87792   0.00000   0.00000   0.00000   0.00000   1.87792
   A49        2.12109   0.00001   0.00000   0.00001   0.00001   2.12110
   A50        2.27119  -0.00001   0.00000  -0.00003  -0.00002   2.27116
   A51        1.94078   0.00000   0.00000   0.00000   0.00000   1.94077
   A52        1.94132   0.00000   0.00000   0.00000   0.00000   1.94132
   A53        1.92313   0.00000   0.00000   0.00000   0.00000   1.92314
   A54        1.89062   0.00000   0.00000   0.00000   0.00000   1.89063
   A55        1.88422   0.00000   0.00001   0.00001   0.00002   1.88424
   A56        1.88174   0.00000  -0.00001   0.00000  -0.00002   1.88172
   A57        1.97269   0.00000  -0.00001   0.00000  -0.00001   1.97269
   A58        1.90426   0.00000  -0.00001   0.00000  -0.00001   1.90425
   A59        1.90512   0.00000   0.00001   0.00000   0.00001   1.90513
   A60        1.91099   0.00000   0.00001   0.00000   0.00001   1.91100
   A61        1.91033   0.00000   0.00000   0.00000   0.00000   1.91033
   A62        1.85685   0.00000   0.00000   0.00000   0.00000   1.85684
   A63        2.31503   0.00000   0.00000  -0.00001  -0.00001   2.31502
   A64        2.13966   0.00000   0.00000   0.00001   0.00001   2.13967
   A65        1.82849   0.00000   0.00000   0.00000   0.00000   1.82849
   A66        1.91220   0.00000   0.00000   0.00000   0.00000   1.91220
   A67        2.25378   0.00000   0.00001   0.00000   0.00001   2.25379
   A68        2.11711   0.00000  -0.00001   0.00000  -0.00001   2.11710
   A69        1.90086   0.00000   0.00000   0.00000   0.00000   1.90086
   A70        2.18938   0.00000  -0.00001   0.00000  -0.00001   2.18937
   A71        2.19287   0.00000   0.00001   0.00000   0.00001   2.19288
   A72        1.91028   0.00000   0.00000   0.00000   0.00000   1.91028
   A73        2.18850   0.00000   0.00000   0.00000   0.00000   2.18849
   A74        2.18433   0.00000   0.00000   0.00000   0.00000   2.18433
   A75        1.87294   0.00000   0.00000   0.00000   0.00000   1.87295
   A76        2.20098   0.00000  -0.00003   0.00000  -0.00003   2.20095
   A77        2.20842  -0.00001   0.00003   0.00000   0.00003   2.20845
   A78        1.87179   0.00000   0.00008  -0.00008   0.00000   1.87179
   A79        1.93825   0.00001   0.00005   0.00002   0.00007   1.93832
   A80        2.02485  -0.00001   0.00004  -0.00001   0.00003   2.02487
   A81        1.62357   0.00000  -0.00021   0.00019  -0.00002   1.62355
   A82        2.12155   0.00000  -0.00001   0.00000  -0.00001   2.12154
   A83        2.12684   0.00000   0.00001   0.00000   0.00001   2.12685
   A84        2.03475   0.00000   0.00000   0.00000   0.00000   2.03475
   A85        2.18798   0.00000   0.00004   0.00008   0.00012   2.18810
   A86        2.13293   0.00000   0.00001   0.00000   0.00000   2.13294
   A87        2.07562   0.00000   0.00001   0.00000   0.00001   2.07563
   A88        2.07227   0.00000  -0.00001   0.00001  -0.00001   2.07226
   A89        1.99909   0.00000  -0.00002  -0.00002  -0.00004   1.99905
   A90        1.89935   0.00000   0.00001   0.00001   0.00002   1.89937
   A91        1.90572   0.00000  -0.00001  -0.00001  -0.00002   1.90570
   A92        1.81728   0.00000   0.00004   0.00001   0.00005   1.81733
   A93        1.93629   0.00000  -0.00001   0.00000  -0.00001   1.93627
   A94        1.90231   0.00000   0.00000   0.00001   0.00000   1.90231
   A95        2.11460   0.00000   0.00003  -0.00002   0.00001   2.11461
   A96        2.02356   0.00000  -0.00001   0.00000  -0.00002   2.02354
   A97        2.14385   0.00000  -0.00002   0.00002   0.00000   2.14385
   A98        1.98631   0.00001  -0.00001  -0.00005  -0.00006   1.98625
   A99        2.05967   0.00000   0.00002  -0.00001   0.00001   2.05968
   A100       2.16429   0.00000  -0.00002   0.00001  -0.00001   2.16428
   A101       2.04819   0.00000   0.00001  -0.00001   0.00000   2.04819
   A102       1.89426   0.00000   0.00000   0.00000   0.00001   1.89427
   A103       1.92224   0.00000   0.00001  -0.00002  -0.00002   1.92223
   A104       1.92191   0.00000   0.00000   0.00001   0.00001   1.92192
   A105       1.89503   0.00000   0.00000   0.00000   0.00000   1.89503
   A106       1.90744   0.00000  -0.00002   0.00003   0.00001   1.90745
   A107       1.92246   0.00000   0.00001  -0.00001  -0.00001   1.92245
   A108       1.90263   0.00000   0.00003   0.00000   0.00002   1.90265
   A109       1.90574   0.00000  -0.00002   0.00001   0.00000   1.90573
   A110       1.97833   0.00000  -0.00001  -0.00001  -0.00002   1.97831
   A111       1.87329   0.00000   0.00001   0.00001   0.00002   1.87331
   A112       1.89518   0.00000  -0.00002  -0.00001  -0.00003   1.89515
   A113       1.90581   0.00000   0.00001   0.00001   0.00002   1.90583
   A114       1.84249   0.00000  -0.00001  -0.00001  -0.00001   1.84247
   A115       1.93286   0.00000   0.00001   0.00000   0.00001   1.93287
   A116       1.91819   0.00000   0.00000   0.00001   0.00001   1.91820
   A117       1.88019   0.00000   0.00000  -0.00001   0.00000   1.88018
   A118       1.90694   0.00000  -0.00001   0.00000  -0.00001   1.90693
   A119       1.97770   0.00000   0.00001   0.00000   0.00001   1.97771
   A120       1.91865   0.00000   0.00001   0.00000   0.00001   1.91866
   A121       1.92277   0.00000   0.00001  -0.00001   0.00000   1.92277
   A122       2.02191   0.00000   0.00005   0.00002   0.00007   2.02198
   A123       1.86353   0.00000  -0.00005   0.00000  -0.00005   1.86348
   A124       1.87159   0.00000  -0.00003  -0.00002  -0.00004   1.87154
   A125       1.85797   0.00000  -0.00001   0.00001   0.00000   1.85797
   A126       2.35474  -0.00003   0.00005  -0.00007  -0.00002   2.35473
   A127       2.10670   0.00000   0.00001  -0.00001   0.00000   2.10670
   A128       2.06797   0.00000   0.00002   0.00000   0.00001   2.06799
   A129       2.10827   0.00000  -0.00003   0.00002  -0.00001   2.10826
   A130       2.11354   0.00000   0.00004  -0.00002   0.00002   2.11356
   A131       2.06633   0.00000  -0.00002   0.00001  -0.00001   2.06632
   A132       2.09891   0.00000  -0.00002   0.00000  -0.00002   2.09889
   A133       1.93127   0.00000  -0.00001   0.00000  -0.00001   1.93127
   A134       1.93567   0.00000   0.00000   0.00000   0.00000   1.93567
   A135       1.94573   0.00000   0.00000   0.00000   0.00000   1.94573
   A136       1.88247   0.00000   0.00001   0.00000   0.00000   1.88248
   A137       1.88219   0.00000   0.00000   0.00000   0.00000   1.88219
   A138       1.88418   0.00000   0.00000   0.00000   0.00000   1.88418
   A139       1.72221   0.00000   0.00007   0.00000   0.00007   1.72227
   A140       1.57946   0.00000   0.00000  -0.00001  -0.00001   1.57945
   A141       1.50940   0.00000   0.00007   0.00001   0.00008   1.50948
   A142       1.66766   0.00000  -0.00007  -0.00003  -0.00010   1.66756
   A143       2.97169   0.00000  -0.00001   0.00005   0.00003   2.97172
   A144       1.45102   0.00000   0.00008   0.00007   0.00015   1.45118
   A145       1.55407   0.00000  -0.00007   0.00002  -0.00005   1.55402
   A146       1.53335   0.00000  -0.00010  -0.00004  -0.00014   1.53321
   A147       1.64486   0.00000   0.00007   0.00003   0.00009   1.64496
   A148       1.42078   0.00000   0.00003   0.00001   0.00004   1.42082
   A149       1.64998   0.00000  -0.00005  -0.00006  -0.00011   1.64987
   A150       1.49831   0.00000   0.00001   0.00000   0.00001   1.49832
   A151       1.62977   0.00000  -0.00001   0.00002   0.00001   1.62978
   A152       3.16658   0.00000   0.00002  -0.00003  -0.00001   3.16657
   A153       3.27628   0.00000  -0.00001   0.00002   0.00002   3.27629
   A154       3.17706   0.00000   0.00000  -0.00002  -0.00002   3.17704
   A155       3.20845   0.00000  -0.00005   0.00006   0.00001   3.20847
   A156       3.29356   0.00000  -0.00009  -0.00002  -0.00011   3.29345
   A157       3.29567   0.00000   0.00002  -0.00003  -0.00002   3.29565
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    D2       -3.09469   0.00000   0.00004  -0.00001   0.00003  -3.09466
    D3       -1.05127   0.00000   0.00003  -0.00001   0.00003  -1.05124
    D4       -1.03543   0.00000   0.00003  -0.00001   0.00002  -1.03540
    D5        1.08146   0.00000   0.00003  -0.00001   0.00002   1.08148
    D6        3.12488   0.00000   0.00002   0.00000   0.00002   3.12490
    D7       -3.12352   0.00000   0.00004  -0.00001   0.00004  -3.12348
    D8       -1.00663   0.00000   0.00004  -0.00001   0.00003  -1.00659
    D9        1.03680   0.00000   0.00003   0.00000   0.00003   1.03682
   D10       -1.23361   0.00000   0.00002  -0.00001   0.00002  -1.23359
   D11        0.91218   0.00000   0.00003  -0.00001   0.00002   0.91221
   D12        2.95913   0.00000   0.00002   0.00000   0.00002   2.95915
   D13        2.92348   0.00000   0.00002  -0.00001   0.00002   2.92350
   D14       -1.21391   0.00000   0.00003  -0.00001   0.00003  -1.21389
   D15        0.83304   0.00000   0.00002  -0.00001   0.00002   0.83305
   D16        0.89305   0.00000   0.00003   0.00000   0.00002   0.89308
   D17        3.03884   0.00000   0.00004   0.00000   0.00003   3.03888
   D18       -1.19739   0.00000   0.00003   0.00000   0.00003  -1.19737
   D19       -0.27635   0.00000   0.00010  -0.00007   0.00002  -0.27633
   D20        2.89277   0.00000   0.00010  -0.00007   0.00004   2.89280
   D21       -2.45199   0.00000   0.00009  -0.00007   0.00002  -2.45197
   D22        0.71713   0.00000   0.00010  -0.00006   0.00003   0.71716
   D23        1.85109   0.00000   0.00009  -0.00008   0.00000   1.85110
   D24       -1.26297   0.00000   0.00009  -0.00007   0.00002  -1.26296
   D25       -2.83966   0.00000   0.00005  -0.00008  -0.00003  -2.83970
   D26        0.27184   0.00000   0.00004  -0.00009  -0.00005   0.27180
   D27        3.02146   0.00000  -0.00001   0.00008   0.00007   3.02153
   D28       -0.09305   0.00000   0.00000   0.00009   0.00009  -0.09296
   D29       -0.63601   0.00000  -0.00023   0.00020  -0.00003  -0.63604
   D30       -0.51771   0.00000  -0.00032   0.00022  -0.00011  -0.51782
   D31        1.67476   0.00000  -0.00017   0.00018   0.00001   1.67477
   D32       -0.98875   0.00000  -0.00003  -0.00003  -0.00006  -0.98881
   D33        1.12993   0.00000  -0.00003  -0.00003  -0.00006   1.12987
   D34       -3.12520   0.00000  -0.00003  -0.00003  -0.00006  -3.12526
   D35       -3.08747   0.00000  -0.00001  -0.00002  -0.00004  -3.08751
   D36       -0.96879   0.00000  -0.00002  -0.00002  -0.00004  -0.96883
   D37        1.05927   0.00000  -0.00001  -0.00003  -0.00004   1.05923
   D38        1.10943   0.00000  -0.00002  -0.00002  -0.00004   1.10938
   D39       -3.05508   0.00000  -0.00003  -0.00002  -0.00005  -3.05513
   D40       -1.02703   0.00000  -0.00002  -0.00003  -0.00004  -1.02707
   D41        0.07358   0.00000   0.00018  -0.00007   0.00012   0.07370
   D42       -3.10995   0.00000   0.00019  -0.00009   0.00010  -3.10984
   D43       -2.04321   0.00000   0.00020  -0.00007   0.00013  -2.04308
   D44        1.05644   0.00000   0.00021  -0.00009   0.00012   1.05656
   D45        2.20585   0.00000   0.00018  -0.00007   0.00012   2.20597
   D46       -0.97768   0.00000   0.00019  -0.00009   0.00011  -0.97758
   D47        3.10338   0.00000   0.00002  -0.00002   0.00000   3.10338
   D48        0.02553   0.00000   0.00005  -0.00006  -0.00001   0.02552
   D49       -0.00196   0.00000   0.00001   0.00000   0.00001  -0.00195
   D50       -3.07982   0.00000   0.00004  -0.00004   0.00000  -3.07982
   D51       -3.10163   0.00000  -0.00002   0.00001  -0.00001  -3.10164
   D52        0.01956   0.00000  -0.00002   0.00002   0.00000   0.01956
   D53        0.00745   0.00000  -0.00001  -0.00001  -0.00002   0.00743
   D54        3.12865   0.00000  -0.00001   0.00000  -0.00001   3.12864
   D55       -0.00432   0.00000  -0.00001   0.00000   0.00000  -0.00433
   D56       -2.98986   0.00000  -0.00003   0.00012   0.00009  -2.98977
   D57        3.07942   0.00000  -0.00003   0.00004   0.00001   3.07943
   D58        0.09389   0.00000  -0.00006   0.00016   0.00010   0.09399
   D59       -0.01048   0.00000   0.00001   0.00001   0.00002  -0.01047
   D60        3.09559   0.00000   0.00005  -0.00001   0.00004   3.09563
   D61       -3.13163   0.00000   0.00001   0.00000   0.00001  -3.13162
   D62       -0.02556   0.00000   0.00005  -0.00001   0.00003  -0.02552
   D63        0.00905   0.00000   0.00000  -0.00001  -0.00001   0.00904
   D64        2.97650   0.00000   0.00002  -0.00013  -0.00011   2.97639
   D65       -3.09705   0.00000  -0.00004   0.00001  -0.00003  -3.09708
   D66       -0.12961   0.00000  -0.00002  -0.00011  -0.00013  -0.12974
   D67       -2.16097   0.00000   0.00009   0.00009   0.00018  -2.16079
   D68        1.03779   0.00000  -0.00007  -0.00001  -0.00008   1.03771
   D69        2.68226   0.00000   0.00000   0.00002   0.00002   2.68228
   D70       -0.61341   0.00000  -0.00001   0.00005   0.00004  -0.61337
   D71        1.17562   0.00000   0.00007   0.00023   0.00030   1.17592
   D72       -1.90880   0.00000  -0.00009   0.00013   0.00004  -1.90876
   D73       -0.26433   0.00000  -0.00002   0.00016   0.00013  -0.26420
   D74        2.72319   0.00000  -0.00004   0.00019   0.00015   2.72334
   D75       -1.05241   0.00000   0.00004   0.00001   0.00005  -1.05236
   D76        3.10028   0.00000   0.00004   0.00001   0.00005   3.10033
   D77        1.07785   0.00000   0.00004   0.00002   0.00005   1.07790
   D78        1.05640   0.00000   0.00004   0.00001   0.00005   1.05645
   D79       -1.07409   0.00000   0.00003   0.00002   0.00005  -1.07404
   D80       -3.09653   0.00000   0.00003   0.00002   0.00005  -3.09647
   D81       -3.14098   0.00000   0.00002   0.00001   0.00003  -3.14095
   D82        1.01172   0.00000   0.00002   0.00001   0.00003   1.01175
   D83       -1.01072   0.00000   0.00002   0.00001   0.00003  -1.01069
   D84       -0.08577   0.00000  -0.00068  -0.00027  -0.00095  -0.08672
   D85        3.06228   0.00000  -0.00064  -0.00023  -0.00087   3.06141
   D86        2.04094   0.00000  -0.00069  -0.00027  -0.00096   2.03998
   D87       -1.09419   0.00000  -0.00065  -0.00024  -0.00089  -1.09508
   D88       -2.21310   0.00000  -0.00069  -0.00027  -0.00096  -2.21406
   D89        0.93495   0.00000  -0.00065  -0.00024  -0.00088   0.93407
   D90       -3.13725   0.00000   0.00004   0.00001   0.00005  -3.13720
   D91       -0.01043   0.00000   0.00006   0.00005   0.00011  -0.01032
   D92       -0.00129   0.00000   0.00001  -0.00002  -0.00001  -0.00130
   D93        3.12553   0.00000   0.00003   0.00002   0.00005   3.12558
   D94        3.13592   0.00000  -0.00004  -0.00001  -0.00005   3.13587
   D95        0.00644   0.00000   0.00005  -0.00004   0.00000   0.00645
   D96       -0.00076   0.00000  -0.00001   0.00002   0.00001  -0.00075
   D97       -3.13023   0.00000   0.00007  -0.00001   0.00006  -3.13017
   D98        0.00291   0.00000   0.00000   0.00001   0.00001   0.00293
   D99        3.10261   0.00000   0.00001  -0.00001   0.00000   3.10261
   D100      -3.12527   0.00000  -0.00002  -0.00002  -0.00004  -3.12531
   D101      -0.02558   0.00000  -0.00001  -0.00005  -0.00005  -0.02563
   D102       0.00263   0.00000   0.00001  -0.00001   0.00000   0.00263
   D103      -3.12587   0.00000  -0.00002  -0.00002  -0.00003  -3.12590
   D104       3.13207   0.00000  -0.00007   0.00002  -0.00005   3.13202
   D105       0.00358   0.00000  -0.00010   0.00001  -0.00009   0.00349
   D106      -0.00337   0.00000  -0.00001   0.00000  -0.00001  -0.00338
   D107      -3.10283   0.00000  -0.00002   0.00002   0.00001  -3.10282
   D108       3.12517   0.00000   0.00002   0.00001   0.00003   3.12520
   D109       0.02571   0.00000   0.00001   0.00003   0.00004   0.02575
   D110       0.33934   0.00000  -0.00008  -0.00001  -0.00010   0.33925
   D111       3.13622   0.00000   0.00094   0.00052   0.00146   3.13769
   D112       1.82917   0.00000  -0.00001   0.00000   0.00000   1.82917
   D113      -2.95422   0.00000   0.00001   0.00000   0.00001  -2.95420
   D114      -1.32377   0.00000   0.00000   0.00002   0.00003  -1.32374
   D115      -2.85204   0.00000  -0.00007  -0.00004  -0.00011  -2.85215
   D116      -0.05516   0.00000   0.00095   0.00049   0.00145  -0.05371
   D117      -1.36221   0.00000   0.00000  -0.00002  -0.00002  -1.36223
   D118       0.13759   0.00000   0.00002  -0.00003   0.00000   0.13758
   D119       1.76803   0.00000   0.00001  -0.00001   0.00001   1.76804
   D120       0.38616   0.00000   0.00019  -0.00014   0.00004   0.38620
   D121      -1.84272   0.00000   0.00005  -0.00008  -0.00004  -1.84276
   D122       0.22252   0.00000   0.00022  -0.00017   0.00005   0.22258
   D123      -2.57845   0.00000  -0.00079  -0.00070  -0.00149  -2.57994
   D124      -1.28735   0.00000   0.00015  -0.00017  -0.00002  -1.28737
   D125      -2.77338   0.00000   0.00015  -0.00017  -0.00002  -2.77341
   D126       1.89118   0.00000   0.00015  -0.00020  -0.00005   1.89113
   D127      -1.92033   0.00000   0.00004  -0.00007  -0.00003  -1.92036
   D128       1.56188   0.00000  -0.00097  -0.00060  -0.00157   1.56031
   D129       2.85298   0.00000  -0.00003  -0.00008  -0.00010   2.85288
   D130       1.36695   0.00000  -0.00003  -0.00008  -0.00010   1.36684
   D131      -0.25167   0.00000  -0.00002  -0.00011  -0.00013  -0.25180
   D132       0.88112   0.00000   0.00019  -0.00006   0.00013   0.88126
   D133      -2.27119   0.00000   0.00011  -0.00004   0.00008  -2.27112
   D134       0.10401   0.00000  -0.00014   0.00001  -0.00013   0.10388
   D135      -3.11249   0.00000  -0.00007   0.00007   0.00001  -3.11249
   D136      -3.02740   0.00000  -0.00006  -0.00001  -0.00008  -3.02747
   D137       0.03929   0.00000   0.00000   0.00005   0.00006   0.03935
   D138      -1.12386   0.00000  -0.00088  -0.00046  -0.00135  -1.12521
   D139       0.91769   0.00000  -0.00086  -0.00045  -0.00131   0.91637
   D140       3.04642   0.00000  -0.00087  -0.00044  -0.00130   3.04512
   D141       2.00751   0.00000  -0.00096  -0.00044  -0.00140   2.00611
   D142      -2.23412   0.00000  -0.00094  -0.00043  -0.00137  -2.23549
   D143      -0.10539   0.00000  -0.00094  -0.00042  -0.00136  -0.10675
   D144       3.06384   0.00000  -0.00011   0.00010  -0.00001   3.06383
   D145       1.33276   0.00000  -0.00016   0.00011  -0.00006   1.33270
   D146      -1.64441   0.00000  -0.00011   0.00009  -0.00002  -1.64443
   D147      -0.22989   0.00000  -0.00008   0.00009   0.00001  -0.22988
   D148      -1.62033   0.00000   0.00022  -0.00003   0.00019  -1.62014
   D149       0.40498   0.00000   0.00026  -0.00002   0.00024   0.40523
   D150       2.47957   0.00000   0.00026  -0.00001   0.00025   2.47982
   D151       1.59603   0.00000   0.00015  -0.00009   0.00005   1.59609
   D152      -2.66184   0.00000   0.00019  -0.00008   0.00011  -2.66173
   D153      -0.58725   0.00000   0.00019  -0.00007   0.00011  -0.58714
   D154       0.74493   0.00000  -0.00013   0.00007  -0.00006   0.74487
   D155      -2.44740   0.00000  -0.00005   0.00000  -0.00005  -2.44745
   D156      -1.32725   0.00000  -0.00015   0.00006  -0.00010  -1.32735
   D157       1.76361   0.00000  -0.00008  -0.00001  -0.00009   1.76352
   D158       2.91205   0.00000  -0.00017   0.00004  -0.00012   2.91192
   D159      -0.28028   0.00000  -0.00009  -0.00002  -0.00011  -0.28039
   D160       0.95263   0.00000   0.00004  -0.00009  -0.00005   0.95258
   D161      -2.13467   0.00000  -0.00004  -0.00002  -0.00006  -2.13473
   D162       0.02797   0.00000  -0.00004  -0.00003  -0.00008   0.02790
   D163      -2.95000   0.00000  -0.00006  -0.00002  -0.00008  -2.95008
   D164       3.11790   0.00000   0.00004  -0.00010  -0.00006   3.11783
   D165       0.13993   0.00000   0.00001  -0.00008  -0.00007   0.13986
   D166      -2.56041   0.00000  -0.00010  -0.00010  -0.00020  -2.56061
   D167       0.54842   0.00000   0.00006  -0.00001   0.00005   0.54847
   D168      -1.10850   0.00000  -0.00001  -0.00003  -0.00004  -1.10854
   D169       2.19048   0.00000   0.00001  -0.00007  -0.00006   2.19042
   D170      -3.06803   0.00000  -0.00008   0.00029   0.00021  -3.06782
   D171      -0.99566   0.00000  -0.00008   0.00027   0.00020  -0.99546
   D172       1.12788   0.00000  -0.00006   0.00025   0.00019   1.12807
   D173       0.23619   0.00000  -0.00010   0.00031   0.00020   0.23639
   D174       2.30856   0.00000  -0.00010   0.00029   0.00019   2.30875
   D175      -1.85108   0.00000  -0.00008   0.00027   0.00018  -1.85090
   D176       1.06826   0.00000   0.00009  -0.00001   0.00008   1.06834
   D177       3.11724   0.00000   0.00004  -0.00001   0.00003   3.11727
   D178      -1.05624   0.00000   0.00008   0.00000   0.00008  -1.05616
   D179      -0.93857   0.00000   0.00009   0.00000   0.00009  -0.93847
   D180       1.11042   0.00000   0.00005   0.00000   0.00005   1.11046
   D181      -3.06306   0.00000   0.00008   0.00001   0.00010  -3.06297
   D182      -3.05017   0.00000   0.00009   0.00001   0.00010  -3.05007
   D183      -1.00119   0.00000   0.00005   0.00001   0.00005  -1.00114
   D184       1.10852   0.00000   0.00008   0.00002   0.00010   1.10862
   D185      -3.07461   0.00000  -0.00006   0.00000  -0.00005  -3.07467
   D186      -0.98622   0.00000  -0.00005   0.00000  -0.00005  -0.98627
   D187       1.11392   0.00000  -0.00005   0.00000  -0.00005   1.11387
   D188      -1.06061   0.00000  -0.00007   0.00000  -0.00007  -1.06068
   D189       1.02779   0.00000  -0.00007   0.00000  -0.00007   1.02772
   D190       3.12793   0.00000  -0.00007   0.00000  -0.00007   3.12786
   D191       1.03584   0.00000  -0.00007  -0.00001  -0.00008   1.03577
   D192       3.12424   0.00000  -0.00006  -0.00001  -0.00008   3.12416
   D193      -1.05881   0.00000  -0.00006  -0.00001  -0.00007  -1.05888
   D194      -2.41364   0.00000  -0.00038  -0.00012  -0.00051  -2.41415
   D195       0.75132   0.00000  -0.00033  -0.00017  -0.00051   0.75081
   D196       1.72015   0.00000  -0.00041  -0.00012  -0.00053   1.71962
   D197      -1.39807   0.00000  -0.00036  -0.00017  -0.00053  -1.39860
   D198      -0.26943   0.00000  -0.00034  -0.00012  -0.00046  -0.26989
   D199       2.89553   0.00000  -0.00029  -0.00017  -0.00046   2.89507
   D200       3.10941   0.00000  -0.00001  -0.00003  -0.00004   3.10937
   D201      -0.05609   0.00000  -0.00007   0.00002  -0.00004  -0.05613
   D202      -3.05339   0.00000   0.00008   0.00002   0.00010  -3.05329
   D203      -1.33404   0.00000   0.00014   0.00001   0.00015  -1.33389
   D204       1.64256   0.00000   0.00009   0.00004   0.00013   1.64269
   D205       0.21778   0.00000   0.00006   0.00003   0.00009   0.21787
   D206      -0.01431   0.00000   0.00003   0.00001   0.00004  -0.01428
   D207       3.02682   0.00000  -0.00004  -0.00002  -0.00006   3.02676
   D208      -3.13252   0.00000   0.00008  -0.00004   0.00004  -3.13248
   D209      -0.09139   0.00000   0.00002  -0.00007  -0.00005  -0.09144
         Item               Value     Threshold  Converged?
 Maximum Force            0.000031     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.003756     0.001800     NO 
 RMS     Displacement     0.000563     0.001200     YES
 Predicted change in Energy=-1.632104D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.936882    0.887189    1.046801
      2          6           0       -6.211072   -0.175239   -0.038106
      3          6           0       -5.152296   -1.294227   -0.078407
      4          6           0       -3.792574   -0.851558   -0.608085
      5          8           0       -3.596963    0.213834   -1.244403
      6          8           0       -2.804104   -1.745696   -0.353242
      7          6           0       -3.111830    3.768802   -2.619054
      8          6           0       -1.772114    3.847025   -3.383752
      9          6           0       -0.735762    2.916240   -2.814196
     10          6           0       -0.804889    1.974879   -1.800546
     11          7           0        0.579736    2.825361   -3.308206
     12          6           0        1.252324    1.852402   -2.608223
     13          7           0        0.435836    1.328665   -1.685264
     14          6           0        3.942882    4.319766    1.661522
     15          6           0        4.342905    2.973043    2.299480
     16          6           0        3.574413    1.805030    1.740272
     17          6           0        2.526669    1.716228    0.836764
     18          7           0        3.843066    0.475372    2.109139
     19          6           0        2.977277   -0.355704    1.440700
     20          7           0        2.171680    0.374104    0.661463
     21          1           0       -4.979155    1.389827    0.862935
     22          1           0       -5.908160    0.431926    2.047890
     23          1           0       -6.722650    1.653181    1.052803
     24          1           0       -7.195403   -0.632126    0.137249
     25          1           0       -6.250510    0.311967   -1.020400
     26          1           0       -5.004546   -1.741259    0.914000
     27          1           0       -5.489020   -2.113662   -0.731864
     28          1           0       -3.504693    2.745665   -2.604357
     29          1           0       -3.855938    4.417449   -3.095092
     30          1           0       -2.990845    4.097817   -1.579570
     31          1           0       -1.944997    3.596645   -4.441815
     32          1           0       -1.397870    4.882153   -3.365145
     33          1           0       -1.648950    1.683622   -1.196644
     34          1           0        0.960514    3.374671   -4.068266
     35          1           0        2.265261    1.535925   -2.795809
     36          1           0        4.125600    4.316110    0.579979
     37          1           0        2.881915    4.540055    1.831267
     38          1           0        4.528760    5.134754    2.100298
     39          1           0        4.185829    3.029009    3.387337
     40          1           0        5.420702    2.808326    2.149404
     41          1           0        2.005988    2.504134    0.321130
     42          1           0        4.552020    0.181092    2.768968
     43          1           0        2.942033   -1.427795    1.537387
     44          8           0       -0.653806   -1.264542   -1.484080
     45          1           0       -0.867696   -0.798959   -2.317938
     46          1           0       -1.854553   -1.502674   -0.825323
     47          6           0        3.356279   -1.958190   -1.873931
     48          8           0        2.586691   -0.969480   -2.038195
     49          7           0        2.865645   -3.218868   -1.628133
     50          6           0        1.435743   -3.519776   -1.667517
     51          6           0        0.724882   -3.412710   -0.312964
     52          8           0        0.966917   -2.441511    0.488298
     53          7           0       -0.200451   -4.359998   -0.055643
     54          1           0        0.933620   -2.771545   -2.293270
     55          1           0        1.288377   -4.511807   -2.109962
     56          1           0        3.518938   -3.977961   -1.477314
     57          1           0       -0.346816   -5.083985   -0.750467
     58          6           0       -1.149366   -4.302019    1.073801
     59          1           0       -1.729690   -5.228562    1.088068
     60          1           0       -0.604514   -4.217003    2.019959
     61          1           0       -1.828945   -3.451110    0.951811
     62          6           0        4.866376   -1.819888   -1.951003
     63          1           0        5.146674   -1.526974   -2.969514
     64          1           0        5.188972   -1.016825   -1.280157
     65          1           0        5.400241   -2.740615   -1.693248
     66          6           0       -1.751916    0.776475    4.605582
     67          1           0       -1.707806   -0.230597    5.049503
     68          1           0       -2.590409    1.281454    5.103338
     69          6           0       -2.080059    0.695877    3.094540
     70          1           0       -3.063539    0.224391    2.948907
     71          1           0       -2.145981    1.702198    2.668419
     72          8           0       -0.732997    0.366201    1.096863
     73          6           0       -1.079692   -0.071659    2.236906
     74          7           0       -0.588088   -1.251426    2.710296
     75          1           0       -0.866911   -1.608052    3.613588
     76          1           0        0.001862   -1.814881    2.093520
     77          6           0       -0.445660    1.541289    4.907044
     78          1           0       -0.503337    2.570271    4.528843
     79          1           0       -0.260841    1.589783    5.987251
     80          1           0        0.421193    1.057920    4.436572
     81         29           0        0.681503   -0.311259   -0.484053
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0988172      0.0753236      0.0711492
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5106.0855853330 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33582 LenP2D=  121777.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000053    0.000024   -0.000016 Ang=  -0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48893779     A.U. after   11 cycles
            NFock= 11  Conv=0.20D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33582 LenP2D=  121777.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000500   -0.000001542    0.000002628
      3        6           0.000000845   -0.000000256   -0.000000639
      4        6          -0.000001210    0.000003133    0.000000456
      5        8           0.000002158   -0.000003458   -0.000000680
      6        8           0.000003944    0.000000075   -0.000003739
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000003559    0.000003943    0.000002864
      9        6          -0.000013100   -0.000007258   -0.000006398
     10        6          -0.000000202    0.000006043   -0.000003653
     11        7           0.000010523   -0.000002686    0.000005121
     12        6          -0.000007130    0.000005225    0.000001966
     13        7           0.000010929    0.000000412    0.000002849
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000001122    0.000000454   -0.000000422
     16        6          -0.000003465    0.000005608   -0.000000355
     17        6           0.000004593    0.000000564    0.000000790
     18        7           0.000001551   -0.000005226    0.000002912
     19        6           0.000002729    0.000005057   -0.000003998
     20        7           0.000003987   -0.000007998    0.000007720
     21        1          -0.000000043    0.000000350    0.000000515
     22        1          -0.000000450   -0.000000340    0.000000490
     23        1           0.000000188    0.000000139   -0.000000053
     24        1           0.000000096    0.000000275   -0.000000323
     25        1          -0.000000095   -0.000000085   -0.000000261
     26        1          -0.000000207    0.000000255    0.000000977
     27        1          -0.000000279    0.000000323    0.000000552
     28        1           0.000000643   -0.000000400    0.000000278
     29        1           0.000000046   -0.000000107   -0.000000171
     30        1           0.000000229    0.000000118    0.000000036
     31        1           0.000000095   -0.000000139   -0.000000400
     32        1           0.000000421   -0.000000828   -0.000000656
     33        1          -0.000000989   -0.000001822    0.000002426
     34        1          -0.000001516    0.000000820   -0.000000280
     35        1           0.000000891   -0.000000313   -0.000001519
     36        1          -0.000000183    0.000000323    0.000000156
     37        1          -0.000000330    0.000000539    0.000000063
     38        1          -0.000000194    0.000000336   -0.000000022
     39        1           0.000000067   -0.000000119    0.000000184
     40        1          -0.000000039   -0.000000197    0.000000345
     41        1          -0.000000993   -0.000000340   -0.000000896
     42        1          -0.000000495    0.000000618   -0.000001275
     43        1          -0.000000555   -0.000000117    0.000000699
     44        8           0.000000044   -0.000007336    0.000001018
     45        1          -0.000000458    0.000003350   -0.000000887
     46        1          -0.000001285    0.000003551    0.000009099
     47        6          -0.000002560   -0.000001033    0.000002607
     48        8           0.000003705   -0.000003436    0.000003004
     49        7           0.000000380    0.000002682   -0.000000652
     50        6           0.000000716   -0.000000329   -0.000001057
     51        6           0.000002539    0.000008998   -0.000002082
     52        8           0.000003949   -0.000009215   -0.000004484
     53        7          -0.000003627   -0.000000555    0.000002407
     54        1          -0.000001172    0.000000500    0.000001754
     55        1           0.000000197   -0.000000424   -0.000000800
     56        1          -0.000000167    0.000000054    0.000001609
     57        1           0.000000942   -0.000001846   -0.000000999
     58        6           0.000003622    0.000001230   -0.000001289
     59        1          -0.000002092    0.000001254    0.000000648
     60        1          -0.000000007   -0.000001806    0.000000469
     61        1          -0.000001008   -0.000001617    0.000000679
     62        6           0.000001483   -0.000000003   -0.000001573
     63        1          -0.000000339   -0.000000555   -0.000000091
     64        1          -0.000000206    0.000000269   -0.000000144
     65        1          -0.000000008   -0.000000174   -0.000000520
     66        6          -0.000000371   -0.000001038    0.000002189
     67        1           0.000000589    0.000000129    0.000000389
     68        1           0.000000540    0.000000247   -0.000000007
     69        6           0.000000974   -0.000000155    0.000000686
     70        1           0.000000060   -0.000000306   -0.000001826
     71        1          -0.000000548   -0.000000380    0.000001089
     72        8           0.000010181   -0.000019975    0.000001863
     73        6          -0.000009782    0.000017903   -0.000000679
     74        7          -0.000000198   -0.000002447    0.000000713
     75        1           0.000001255   -0.000001933    0.000000860
     76        1          -0.000001486    0.000000470   -0.000002443
     77        6           0.000000324   -0.000000115   -0.000002405
     78        1           0.000000391    0.000000505    0.000000391
     79        1          -0.000000239   -0.000000052    0.000000423
     80        1           0.000000015   -0.000000014    0.000000072
     81       29          -0.000023096    0.000013993   -0.000015295
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000023096 RMS     0.000003809

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000030852 RMS     0.000002051
 Search for a local minimum.
 Step number  54 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   30   31   32   33   34
                                                     35   36   37   38   39
                                                     40   41   42   43   44
                                                     45   46   47   48   49
                                                     50   51   52   53   54
 DE= -9.75D-08 DEPred=-1.63D-08 R= 5.98D+00
 Trust test= 5.98D+00 RLast= 5.35D-03 DXMaxT set to 5.00D-02
 ITU=  0  0  0 -1 -1 -1 -1  0  1  1  1  1  1 -1 -1 -1 -1  0  1  1
 ITU=  1  1  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00042   0.00055   0.00090   0.00174   0.00218
     Eigenvalues ---    0.00226   0.00231   0.00233   0.00235   0.00257
     Eigenvalues ---    0.00346   0.00353   0.00377   0.00444   0.00616
     Eigenvalues ---    0.00664   0.00813   0.00927   0.01104   0.01186
     Eigenvalues ---    0.01211   0.01238   0.01363   0.01407   0.01443
     Eigenvalues ---    0.01620   0.01688   0.01793   0.01829   0.01860
     Eigenvalues ---    0.01968   0.02008   0.02054   0.02134   0.02221
     Eigenvalues ---    0.02235   0.02259   0.02294   0.02442   0.02509
     Eigenvalues ---    0.02581   0.02694   0.03097   0.03171   0.03428
     Eigenvalues ---    0.03626   0.03709   0.03791   0.03891   0.03967
     Eigenvalues ---    0.04089   0.04126   0.04155   0.04350   0.04374
     Eigenvalues ---    0.04660   0.04754   0.04770   0.04923   0.05092
     Eigenvalues ---    0.05250   0.05287   0.05387   0.05390   0.05403
     Eigenvalues ---    0.05432   0.05443   0.05473   0.05479   0.05490
     Eigenvalues ---    0.05524   0.05532   0.05842   0.06213   0.06443
     Eigenvalues ---    0.06904   0.07294   0.07371   0.07490   0.07641
     Eigenvalues ---    0.07677   0.08299   0.08363   0.08478   0.08969
     Eigenvalues ---    0.09336   0.09444   0.09550   0.09621   0.09925
     Eigenvalues ---    0.10002   0.10278   0.10653   0.10933   0.11954
     Eigenvalues ---    0.12210   0.12319   0.12525   0.12848   0.12942
     Eigenvalues ---    0.13209   0.13414   0.13568   0.14619   0.14955
     Eigenvalues ---    0.15795   0.15844   0.15895   0.15964   0.15968
     Eigenvalues ---    0.15979   0.15992   0.15993   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16002   0.16005
     Eigenvalues ---    0.16008   0.16012   0.16014   0.16018   0.16018
     Eigenvalues ---    0.16030   0.16041   0.16048   0.16079   0.16128
     Eigenvalues ---    0.16166   0.16220   0.16463   0.16880   0.18292
     Eigenvalues ---    0.20115   0.21142   0.21387   0.21729   0.21957
     Eigenvalues ---    0.22028   0.22195   0.22440   0.22908   0.23012
     Eigenvalues ---    0.23125   0.23214   0.23910   0.24082   0.24284
     Eigenvalues ---    0.24715   0.24908   0.24994   0.25276   0.25559
     Eigenvalues ---    0.26021   0.27546   0.28032   0.28108   0.28207
     Eigenvalues ---    0.28253   0.28303   0.28391   0.28864   0.29779
     Eigenvalues ---    0.30007   0.30787   0.30943   0.31727   0.31996
     Eigenvalues ---    0.33534   0.33602   0.33617   0.33626   0.33634
     Eigenvalues ---    0.33639   0.33648   0.33708   0.33756   0.33857
     Eigenvalues ---    0.33904   0.33935   0.33954   0.33959   0.33977
     Eigenvalues ---    0.34000   0.34013   0.34024   0.34049   0.34054
     Eigenvalues ---    0.34065   0.34110   0.34121   0.34157   0.34178
     Eigenvalues ---    0.34181   0.34201   0.34259   0.34271   0.34282
     Eigenvalues ---    0.34321   0.34433   0.35166   0.35455   0.36275
     Eigenvalues ---    0.36334   0.36384   0.36567   0.39447   0.39688
     Eigenvalues ---    0.42607   0.42780   0.43535   0.45298   0.45427
     Eigenvalues ---    0.45467   0.45610   0.45621   0.45853   0.45934
     Eigenvalues ---    0.49275   0.49471   0.49677   0.49862   0.52277
     Eigenvalues ---    0.53866   0.55166   0.55214   0.55554   0.56447
     Eigenvalues ---    0.72510   0.74485   0.75892   0.801161000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    54   53   52   51   50
 RFO step:  Lambda=-3.89943257D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.46840   -0.13740   -0.76767    0.39033    0.04634
 Iteration  1 RMS(Cart)=  0.00038456 RMS(Int)=  0.00000005
 Iteration  2 RMS(Cart)=  0.00000019 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00000   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00000   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00000   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00000   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00000   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00000   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00000   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00000   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00000   0.00000   0.00000   0.00000   4.71564
    R1        2.91591   0.00000   0.00000   0.00000  -0.00001   2.91591
    R2        2.07327   0.00000   0.00000   0.00000   0.00000   2.07327
    R3        2.07893   0.00000   0.00000   0.00000   0.00000   2.07893
    R4        2.07372   0.00000   0.00000   0.00000   0.00000   2.07372
    R5        2.91212   0.00000   0.00000   0.00000   0.00000   2.91212
    R6        2.07733   0.00000   0.00000   0.00000   0.00000   2.07733
    R7        2.07339   0.00000   0.00000   0.00000   0.00000   2.07339
    R8        2.88167   0.00000   0.00001   0.00000   0.00001   2.88167
    R9        2.07572   0.00000   0.00000   0.00000   0.00000   2.07573
   R10        2.08030   0.00000   0.00000   0.00000   0.00000   2.08030
   R11        2.37401   0.00000  -0.00001   0.00000  -0.00001   2.37401
   R12        2.56439   0.00000   0.00000   0.00000   0.00000   2.56440
   R13        5.86337   0.00000   0.00052   0.00021   0.00074   5.86411
   R14        2.05587   0.00000  -0.00005   0.00001  -0.00003   2.05583
   R15        2.91883   0.00000   0.00001   0.00000   0.00000   2.91883
   R16        2.07127   0.00000   0.00000   0.00000   0.00000   2.07127
   R17        2.07100   0.00000   0.00000   0.00000   0.00000   2.07100
   R18        2.07304   0.00000   0.00000   0.00000   0.00000   2.07304
   R19        2.84388   0.00000   0.00000   0.00000   0.00000   2.84388
   R20        2.08048   0.00000   0.00000   0.00000   0.00000   2.08048
   R21        2.08032   0.00000   0.00000   0.00000   0.00000   2.08032
   R22        2.61741   0.00000   0.00000   0.00000   0.00001   2.61741
   R23        2.66099  -0.00001   0.00000  -0.00001  -0.00001   2.66098
   R24        2.65255   0.00000  -0.00001   0.00000  -0.00001   2.65253
   R25        2.03702   0.00000   0.00000   0.00000   0.00000   2.03702
   R26        2.59726   0.00000   0.00000   0.00000   0.00001   2.59726
   R27        1.91266   0.00000   0.00000   0.00000   0.00000   1.91266
   R28        2.53026   0.00000   0.00000   0.00000   0.00000   2.53027
   R29        2.03652   0.00000   0.00000   0.00000   0.00000   2.03651
   R30        3.86938   0.00000   0.00000   0.00000   0.00000   3.86938
   R31        2.91574   0.00000   0.00000   0.00000   0.00000   2.91574
   R32        2.07279   0.00000   0.00000   0.00000   0.00000   2.07279
   R33        2.07267   0.00000   0.00000   0.00000   0.00000   2.07267
   R34        2.07008   0.00000   0.00000   0.00000   0.00000   2.07008
   R35        2.84562   0.00000   0.00000   0.00000   0.00000   2.84562
   R36        2.07976   0.00000   0.00000   0.00000   0.00000   2.07976
   R37        2.07982   0.00000   0.00000   0.00000   0.00000   2.07981
   R38        2.61983   0.00000   0.00000   0.00000   0.00001   2.61984
   R39        2.65655   0.00000   0.00000  -0.00001  -0.00001   2.65654
   R40        2.64430   0.00000  -0.00001   0.00000  -0.00001   2.64429
   R41        2.03335   0.00000   0.00000   0.00000   0.00000   2.03335
   R42        2.59594   0.00000   0.00000   0.00000   0.00001   2.59595
   R43        1.91282   0.00000   0.00000   0.00000   0.00000   1.91282
   R44        2.52745   0.00000   0.00000   0.00000   0.00000   2.52744
   R45        2.03527   0.00000   0.00000   0.00000   0.00000   2.03527
   R46        3.78066   0.00000   0.00004   0.00000   0.00004   3.78070
   R47        1.84946   0.00000  -0.00001   0.00000  -0.00001   1.84945
   R48        2.62696   0.00001   0.00012   0.00000   0.00013   2.62709
   R49        3.63096   0.00000  -0.00003   0.00002  -0.00001   3.63094
   R50        2.38794   0.00000   0.00001   0.00000   0.00001   2.38795
   R51        2.59825   0.00000  -0.00001   0.00001  -0.00001   2.59825
   R52        2.86931   0.00000  -0.00001   0.00000  -0.00001   2.86931
   R53        4.80985   0.00000  -0.00060   0.00002  -0.00059   4.80926
   R54        2.76231   0.00000   0.00001   0.00000   0.00001   2.76232
   R55        1.91391   0.00000   0.00000   0.00000   0.00000   1.91391
   R56        2.89788   0.00000   0.00000   0.00000   0.00000   2.89788
   R57        2.07314   0.00000   0.00000   0.00000  -0.00001   2.07314
   R58        2.07147   0.00000   0.00000   0.00000   0.00000   2.07147
   R59        2.42285   0.00000  -0.00001   0.00001   0.00000   2.42285
   R60        2.54925   0.00000   0.00002  -0.00002   0.00000   2.54925
   R61        4.45787  -0.00001   0.00018  -0.00037  -0.00018   4.45769
   R62        1.91634   0.00000   0.00000   0.00000   0.00000   1.91634
   R63        2.78979   0.00000   0.00000   0.00000   0.00000   2.78979
   R64        2.06617   0.00000   0.00000   0.00000   0.00000   2.06617
   R65        2.06949   0.00000   0.00000   0.00000   0.00000   2.06949
   R66        2.07074   0.00000   0.00000   0.00000   0.00000   2.07075
   R67        2.07158   0.00000   0.00001   0.00000   0.00001   2.07159
   R68        2.06924   0.00000  -0.00001   0.00000  -0.00001   2.06923
   R69        2.06939   0.00000   0.00000   0.00000   0.00000   2.06939
   R70        2.08145   0.00000   0.00000   0.00000   0.00000   2.08145
   R71        2.07512   0.00000   0.00000   0.00000   0.00000   2.07512
   R72        2.92598   0.00000   0.00000  -0.00001  -0.00001   2.92597
   R73        2.91663   0.00000   0.00000   0.00000   0.00000   2.91663
   R74        2.07933   0.00000   0.00000   0.00000   0.00000   2.07934
   R75        2.06889   0.00000   0.00000   0.00000   0.00000   2.06889
   R76        2.88168   0.00000   0.00000   0.00000   0.00000   2.88169
   R77        2.39900   0.00000   0.00001   0.00000   0.00001   2.39900
   R78        4.20822   0.00000  -0.00007   0.00014   0.00007   4.20829
   R79        2.57560   0.00000  -0.00001   0.00000   0.00000   2.57559
   R80        1.90934   0.00000   0.00000   0.00000   0.00000   1.90934
   R81        1.93264   0.00000   0.00000   0.00000   0.00000   1.93264
   R82        2.07454   0.00000   0.00000   0.00000   0.00000   2.07454
   R83        2.07298   0.00000   0.00000   0.00000   0.00000   2.07298
   R84        2.07562   0.00000   0.00000   0.00000   0.00000   2.07562
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   A10        1.89398   0.00000  -0.00001   0.00000  -0.00001   1.89397
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   A23        1.99006   0.00000   0.00003   0.00002   0.00006   1.99012
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   A27        1.89120   0.00000  -0.00001   0.00000  -0.00001   1.89119
   A28        1.88261   0.00000   0.00001  -0.00001   0.00001   1.88262
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   D82        1.01175   0.00000   0.00001   0.00000   0.00002   1.01177
   D83       -1.01069   0.00000   0.00002   0.00001   0.00002  -1.01066
   D84       -0.08672   0.00000  -0.00037  -0.00017  -0.00054  -0.08726
   D85        3.06141   0.00000  -0.00034  -0.00015  -0.00049   3.06092
   D86        2.03998   0.00000  -0.00038  -0.00017  -0.00055   2.03943
   D87       -1.09508   0.00000  -0.00035  -0.00015  -0.00050  -1.09558
   D88       -2.21406   0.00000  -0.00038  -0.00017  -0.00054  -2.21461
   D89        0.93407   0.00000  -0.00035  -0.00015  -0.00050   0.93357
   D90       -3.13720   0.00000   0.00001   0.00002   0.00003  -3.13716
   D91       -0.01032   0.00000   0.00006   0.00002   0.00008  -0.01024
   D92       -0.00130   0.00000  -0.00001   0.00001  -0.00001  -0.00131
   D93        3.12558   0.00000   0.00003   0.00001   0.00004   3.12562
   D94        3.13587   0.00000  -0.00002  -0.00002  -0.00003   3.13584
   D95        0.00645   0.00000   0.00003  -0.00005  -0.00002   0.00642
   D96       -0.00075   0.00000   0.00001   0.00000   0.00000  -0.00075
   D97       -3.13017   0.00000   0.00005  -0.00004   0.00001  -3.13016
   D98        0.00293   0.00000   0.00001  -0.00001   0.00001   0.00293
   D99        3.10261   0.00000  -0.00001  -0.00001  -0.00002   3.10258
   D100      -3.12531   0.00000  -0.00003  -0.00001  -0.00004  -3.12535
   D101      -0.02563   0.00000  -0.00005  -0.00002  -0.00007  -0.02570
   D102       0.00263   0.00000   0.00000   0.00000   0.00000   0.00263
   D103      -3.12590   0.00000  -0.00002   0.00000  -0.00002  -3.12592
   D104       3.13202   0.00000  -0.00004   0.00003  -0.00001   3.13201
   D105       0.00349   0.00000  -0.00007   0.00004  -0.00003   0.00346
   D106      -0.00338   0.00000  -0.00001   0.00001   0.00000  -0.00338
   D107      -3.10282   0.00000   0.00001   0.00001   0.00003  -3.10280
   D108       3.12520   0.00000   0.00001   0.00000   0.00001   3.12521
   D109       0.02575   0.00000   0.00004   0.00001   0.00005   0.02579
   D110       0.33925   0.00000  -0.00004   0.00003  -0.00001   0.33923
   D111       3.13769   0.00000   0.00083   0.00017   0.00099   3.13868
   D112       1.82917   0.00000   0.00002   0.00001   0.00003   1.82920
   D113      -2.95420   0.00000  -0.00001   0.00006   0.00005  -2.95415
   D114      -1.32374   0.00000  -0.00002   0.00012   0.00010  -1.32364
   D115      -2.85215   0.00000  -0.00007   0.00002  -0.00005  -2.85221
   D116      -0.05371   0.00000   0.00080   0.00016   0.00096  -0.05275
   D117      -1.36223   0.00000  -0.00001   0.00000  -0.00001  -1.36224
   D118       0.13758   0.00000  -0.00004   0.00006   0.00001   0.13760
   D119       1.76804   0.00000  -0.00005   0.00011   0.00007   1.76811
   D120       0.38620   0.00000   0.00010  -0.00003   0.00007   0.38628
   D121      -1.84276   0.00000   0.00004  -0.00005  -0.00001  -1.84276
   D122       0.22258   0.00000   0.00018   0.00008   0.00026   0.22283
   D123      -2.57994   0.00000  -0.00069  -0.00006  -0.00074  -2.58068
   D124      -1.28737   0.00000   0.00012   0.00011   0.00023  -1.28714
   D125      -2.77341   0.00000   0.00016   0.00005   0.00021  -2.77319
   D126       1.89113   0.00000   0.00016  -0.00001   0.00016   1.89129
   D127      -1.92036   0.00000   0.00005   0.00004   0.00009  -1.92027
   D128       1.56031   0.00000  -0.00081  -0.00010  -0.00091   1.55940
   D129       2.85288   0.00000  -0.00001   0.00007   0.00006   2.85294
   D130       1.36684   0.00000   0.00004   0.00001   0.00005   1.36689
   D131      -0.25180   0.00000   0.00004  -0.00005  -0.00001  -0.25181
   D132       0.88126   0.00000   0.00013   0.00000   0.00013   0.88139
   D133      -2.27112   0.00000   0.00006   0.00001   0.00006  -2.27105
   D134       0.10388   0.00000  -0.00011   0.00006  -0.00005   0.10383
   D135      -3.11249   0.00000  -0.00002   0.00005   0.00004  -3.11245
   D136      -3.02747   0.00000  -0.00004   0.00006   0.00002  -3.02746
   D137       0.03935   0.00000   0.00005   0.00005   0.00010   0.03945
   D138      -1.12521   0.00000  -0.00053  -0.00009  -0.00062  -1.12583
   D139       0.91637   0.00000  -0.00052  -0.00009  -0.00061   0.91577
   D140       3.04512   0.00000  -0.00052  -0.00008  -0.00060   3.04452
   D141       2.00611   0.00000  -0.00060  -0.00008  -0.00069   2.00543
   D142      -2.23549   0.00000  -0.00059  -0.00008  -0.00067  -2.23616
   D143      -0.10675   0.00000  -0.00059  -0.00008  -0.00066  -0.10741
   D144       3.06383   0.00000  -0.00001  -0.00009  -0.00009   3.06374
   D145       1.33270   0.00000  -0.00005  -0.00007  -0.00012   1.33258
   D146      -1.64443   0.00000   0.00000  -0.00009  -0.00009  -1.64452
   D147      -0.22988   0.00000  -0.00002  -0.00007  -0.00008  -0.22997
   D148      -1.62014   0.00000   0.00018  -0.00001   0.00017  -1.61997
   D149       0.40523   0.00000   0.00021  -0.00003   0.00017   0.40540
   D150       2.47982   0.00000   0.00021  -0.00003   0.00018   2.47999
   D151       1.59609   0.00000   0.00009   0.00000   0.00009   1.59617
   D152      -2.66173   0.00000   0.00011  -0.00003   0.00009  -2.66165
   D153      -0.58714   0.00000   0.00012  -0.00003   0.00009  -0.58705
   D154       0.74487   0.00000  -0.00006  -0.00006  -0.00012   0.74475
   D155      -2.44745   0.00000  -0.00007  -0.00003  -0.00010  -2.44754
   D156      -1.32735   0.00000  -0.00007  -0.00005  -0.00011  -1.32747
   D157       1.76352   0.00000  -0.00008  -0.00001  -0.00009   1.76343
   D158       2.91192   0.00000  -0.00009  -0.00004  -0.00013   2.91179
   D159      -0.28039   0.00000  -0.00010  -0.00001  -0.00010  -0.28050
   D160       0.95258   0.00000   0.00000   0.00005   0.00004   0.95262
   D161      -2.13473   0.00000   0.00001   0.00001   0.00001  -2.13471
   D162       0.02790   0.00000  -0.00004  -0.00004  -0.00008   0.02782
   D163      -2.95008   0.00000  -0.00003   0.00002   0.00000  -2.95008
   D164       3.11783   0.00000  -0.00005   0.00000  -0.00005   3.11778
   D165       0.13986   0.00000  -0.00003   0.00006   0.00002   0.13988
   D166      -2.56061   0.00000  -0.00012  -0.00001  -0.00013  -2.56074
   D167       0.54847   0.00000   0.00002   0.00002   0.00003   0.54850
   D168      -1.10854   0.00000  -0.00004   0.00003  -0.00001  -1.10855
   D169       2.19042   0.00000  -0.00003   0.00000  -0.00004   2.19039
   D170      -3.06782   0.00000   0.00011   0.00014   0.00025  -3.06757
   D171      -0.99546   0.00000   0.00011   0.00014   0.00025  -0.99521
   D172       1.12807   0.00000   0.00009   0.00012   0.00022   1.12828
   D173       0.23639   0.00000   0.00013   0.00020   0.00033   0.23672
   D174       2.30875   0.00000   0.00012   0.00020   0.00033   2.30908
   D175      -1.85090   0.00000   0.00011   0.00018   0.00029  -1.85061
   D176       1.06834   0.00000  -0.00002   0.00007   0.00004   1.06838
   D177       3.11727   0.00000  -0.00005   0.00007   0.00002   3.11729
   D178      -1.05616   0.00000  -0.00003   0.00007   0.00004  -1.05611
   D179      -0.93847   0.00000  -0.00002   0.00007   0.00005  -0.93842
   D180       1.11046   0.00000  -0.00005   0.00007   0.00002   1.11049
   D181      -3.06297   0.00000  -0.00002   0.00007   0.00005  -3.06292
   D182      -3.05007   0.00000  -0.00002   0.00007   0.00005  -3.05002
   D183      -1.00114   0.00000  -0.00005   0.00007   0.00003  -1.00111
   D184       1.10862   0.00000  -0.00002   0.00008   0.00005   1.10867
   D185      -3.07467   0.00000  -0.00002   0.00002   0.00000  -3.07467
   D186      -0.98627   0.00000  -0.00002   0.00002  -0.00001  -0.98627
   D187       1.11387   0.00000  -0.00002   0.00002   0.00000   1.11387
   D188      -1.06068   0.00000  -0.00003   0.00002  -0.00001  -1.06069
   D189       1.02772   0.00000  -0.00003   0.00002  -0.00001   1.02771
   D190       3.12786   0.00000  -0.00003   0.00002  -0.00001   3.12785
   D191       1.03577   0.00000  -0.00003   0.00001  -0.00001   1.03575
   D192       3.12416   0.00000  -0.00003   0.00001  -0.00002   3.12415
   D193      -1.05888   0.00000  -0.00003   0.00001  -0.00001  -1.05890
   D194      -2.41415   0.00000  -0.00028  -0.00012  -0.00040  -2.41455
   D195       0.75081   0.00000  -0.00026  -0.00009  -0.00035   0.75047
   D196       1.71962   0.00000  -0.00030  -0.00012  -0.00042   1.71920
   D197      -1.39860   0.00000  -0.00028  -0.00009  -0.00037  -1.39897
   D198      -0.26989   0.00000  -0.00026  -0.00011  -0.00037  -0.27026
   D199       2.89507   0.00000  -0.00024  -0.00008  -0.00032   2.89475
   D200       3.10937   0.00000  -0.00006   0.00004  -0.00002   3.10935
   D201      -0.05613   0.00000  -0.00009   0.00002  -0.00007  -0.05620
   D202      -3.05329   0.00000   0.00012   0.00004   0.00016  -3.05313
   D203      -1.33389   0.00000   0.00018   0.00002   0.00020  -1.33369
   D204       1.64269   0.00000   0.00013   0.00005   0.00018   1.64287
   D205       0.21787   0.00000   0.00014   0.00003   0.00017   0.21804
   D206      -0.01428   0.00000   0.00002  -0.00003  -0.00001  -0.01428
   D207       3.02676   0.00000  -0.00007  -0.00002  -0.00010   3.02666
   D208      -3.13248   0.00000   0.00005   0.00000   0.00004  -3.13243
   D209      -0.09144   0.00000  -0.00005   0.00000  -0.00005  -0.09149
         Item               Value     Threshold  Converged?
 Maximum Force            0.000031     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.002066     0.001800     NO 
 RMS     Displacement     0.000385     0.001200     YES
 Predicted change in Energy=-9.701483D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.936999    0.887107    1.046870
      2          6           0       -6.211065   -0.175436   -0.037950
      3          6           0       -5.152176   -1.294322   -0.078186
      4          6           0       -3.792524   -0.851583   -0.607996
      5          8           0       -3.597025    0.213846   -1.244281
      6          8           0       -2.804008   -1.745713   -0.353294
      7          6           0       -3.111952    3.768657   -2.619039
      8          6           0       -1.772297    3.846861   -3.383848
      9          6           0       -0.735859    2.916179   -2.814278
     10          6           0       -0.804936    1.974807   -1.800630
     11          7           0        0.579650    2.825394   -3.308266
     12          6           0        1.252297    1.852484   -2.608267
     13          7           0        0.435827    1.328686   -1.685324
     14          6           0        3.942698    4.319874    1.661608
     15          6           0        4.342294    2.973249    2.300044
     16          6           0        3.574040    1.805172    1.740639
     17          6           0        2.526423    1.716309    0.836985
     18          7           0        3.842790    0.475525    2.109461
     19          6           0        2.977183   -0.355609    1.440853
     20          7           0        2.171613    0.374158    0.661551
     21          1           0       -4.979344    1.389861    0.862955
     22          1           0       -5.908205    0.431928    2.047996
     23          1           0       -6.722874    1.652990    1.052821
     24          1           0       -7.195344   -0.632423    0.137449
     25          1           0       -6.250571    0.311689   -1.020282
     26          1           0       -5.004325   -1.741221    0.914267
     27          1           0       -5.488862   -2.113868   -0.731521
     28          1           0       -3.504789    2.745512   -2.604238
     29          1           0       -3.856114    4.417247   -3.095073
     30          1           0       -2.990895    4.097757   -1.579590
     31          1           0       -1.945259    3.596360   -4.441871
     32          1           0       -1.398101    4.882008   -3.365386
     33          1           0       -1.648975    1.683516   -1.196715
     34          1           0        0.960402    3.374727   -4.068322
     35          1           0        2.265261    1.536085   -2.795833
     36          1           0        4.125981    4.315988    0.580162
     37          1           0        2.881658    4.540269    1.830757
     38          1           0        4.528397    5.134910    2.100535
     39          1           0        4.184623    3.029441    3.387804
     40          1           0        5.420163    2.808440    2.150595
     41          1           0        2.005741    2.504182    0.321299
     42          1           0        4.551682    0.181286    2.769374
     43          1           0        2.942061   -1.427709    1.537465
     44          8           0       -0.653691   -1.264569   -1.484200
     45          1           0       -0.867520   -0.799140   -2.318156
     46          1           0       -1.854481   -1.502668   -0.825371
     47          6           0        3.356359   -1.957877   -1.873910
     48          8           0        2.586625   -0.969270   -2.038146
     49          7           0        2.865900   -3.218643   -1.628235
     50          6           0        1.436036   -3.519746   -1.667667
     51          6           0        0.725120   -3.412665   -0.313145
     52          8           0        0.967103   -2.441441    0.488099
     53          7           0       -0.200181   -4.359981   -0.055813
     54          1           0        0.933847   -2.771631   -2.293500
     55          1           0        1.288825   -4.511833   -2.110040
     56          1           0        3.519291   -3.977649   -1.477400
     57          1           0       -0.346546   -5.083967   -0.750639
     58          6           0       -1.149123   -4.301975    1.073605
     59          1           0       -1.729240   -5.228645    1.088070
     60          1           0       -0.604291   -4.216636    2.019743
     61          1           0       -1.828869   -3.451222    0.951439
     62          6           0        4.866434   -1.819358   -1.950968
     63          1           0        5.146760   -1.526991   -2.969634
     64          1           0        5.188848   -1.015862   -1.280563
     65          1           0        5.400432   -2.739855   -1.692660
     66          6           0       -1.752093    0.775947    4.605527
     67          1           0       -1.708048   -0.231218    5.049248
     68          1           0       -2.590678    1.280807    5.103252
     69          6           0       -2.079983    0.695669    3.094417
     70          1           0       -3.063454    0.224246    2.948507
     71          1           0       -2.145825    1.702083    2.668500
     72          8           0       -0.733012    0.366188    1.096656
     73          6           0       -1.079535   -0.071716    2.236739
     74          7           0       -0.587726   -1.251406    2.710101
     75          1           0       -0.866452   -1.608069    3.613409
     76          1           0        0.002213   -1.814812    2.093267
     77          6           0       -0.445899    1.540719    4.907363
     78          1           0       -0.503534    2.569775    4.529356
     79          1           0       -0.261261    1.589003    5.987610
     80          1           0        0.421040    1.057457    4.436940
     81         29           0        0.681618   -0.311279   -0.484194
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0988172      0.0753236      0.0711517
 Standard basis: LANL2DZ (5D, 7F)
 There are   436 symmetry adapted cartesian basis functions of A   symmetry.
 There are   434 symmetry adapted basis functions of A   symmetry.
   434 basis functions,  1128 primitive gaussians,   436 cartesian basis functions
   149 alpha electrons      148 beta electrons
       nuclear repulsion energy      5106.1210089643 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33581 LenP2D=  121775.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   434 RedAO= T EigKep=  1.44D-03  NBF=   434
 NBsUse=   434 1.00D-06 EigRej= -1.00D+00 NBFU=   434
 Initial guess from the checkpoint file:  "crystal_high_Cu_mut_Ligand.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000017    0.000008   -0.000027 Ang=   0.00 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1933.48893780     A.U. after   10 cycles
            NFock= 10  Conv=0.37D-08     -V/T= 2.0427
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   38226 NPrTT=  270166 LenC2=   33581 LenP2D=  121775.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000850   -0.000000112    0.000001081
      3        6           0.000000568   -0.000000752   -0.000000042
      4        6           0.000000760    0.000000764   -0.000000198
      5        8           0.000000299   -0.000001692   -0.000000546
      6        8           0.000000153    0.000001297   -0.000001845
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000003331    0.000002831    0.000001832
      9        6          -0.000008365   -0.000003117   -0.000004201
     10        6           0.000000534    0.000002813   -0.000001028
     11        7           0.000007818   -0.000002951    0.000003814
     12        6          -0.000004658    0.000003538    0.000001864
     13        7           0.000004828   -0.000000954    0.000001140
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000000879    0.000000082    0.000000159
     16        6          -0.000001030    0.000002907   -0.000000698
     17        6           0.000000898    0.000000268   -0.000000308
     18        7           0.000002270   -0.000003825    0.000003406
     19        6          -0.000000160    0.000003779   -0.000002546
     20        7           0.000004956   -0.000007590    0.000003571
     21        1          -0.000000800   -0.000000127    0.000000390
     22        1          -0.000000380   -0.000000470   -0.000000073
     23        1          -0.000000281   -0.000000124    0.000000157
     24        1           0.000000013   -0.000000201   -0.000000331
     25        1          -0.000000111    0.000000082   -0.000000031
     26        1          -0.000000212    0.000000236    0.000000559
     27        1          -0.000000775    0.000000663    0.000000270
     28        1           0.000000257    0.000000096    0.000000845
     29        1          -0.000000096   -0.000000189   -0.000000006
     30        1           0.000000372    0.000000404    0.000000279
     31        1          -0.000000324   -0.000000207   -0.000000454
     32        1           0.000000082   -0.000000643   -0.000000145
     33        1           0.000000099   -0.000001032    0.000000988
     34        1          -0.000001413    0.000000710    0.000000172
     35        1           0.000000519   -0.000000284   -0.000001692
     36        1          -0.000000153    0.000000032   -0.000000074
     37        1          -0.000000014    0.000000117   -0.000000055
     38        1          -0.000000085    0.000000347   -0.000000163
     39        1           0.000000084    0.000000345   -0.000000079
     40        1          -0.000000273   -0.000000120   -0.000000102
     41        1          -0.000000568   -0.000000296   -0.000000027
     42        1          -0.000000786    0.000000647   -0.000001765
     43        1          -0.000000032   -0.000000114    0.000000556
     44        8           0.000002929    0.000001773    0.000000474
     45        1           0.000000358    0.000000176    0.000001538
     46        1           0.000000055   -0.000001617    0.000003708
     47        6          -0.000000099   -0.000003493   -0.000000674
     48        8          -0.000000670    0.000000511    0.000002625
     49        7           0.000002172    0.000003422    0.000000882
     50        6          -0.000001749   -0.000000468   -0.000000403
     51        6           0.000005019    0.000011794   -0.000001924
     52        8           0.000001343   -0.000006505   -0.000004048
     53        7          -0.000005331   -0.000003361    0.000000869
     54        1          -0.000000184   -0.000000963    0.000001411
     55        1          -0.000000083   -0.000000562   -0.000000511
     56        1          -0.000000497   -0.000000246    0.000001213
     57        1           0.000000271   -0.000001044   -0.000000846
     58        6           0.000004006    0.000001073    0.000000179
     59        1          -0.000001445    0.000000629    0.000000376
     60        1           0.000000192   -0.000000999   -0.000000220
     61        1          -0.000000179   -0.000000365    0.000001306
     62        6           0.000000386    0.000000502   -0.000001731
     63        1           0.000000323   -0.000000801    0.000000389
     64        1          -0.000000551    0.000000372    0.000000335
     65        1          -0.000000003   -0.000000291   -0.000000648
     66        6          -0.000000300   -0.000000645    0.000000928
     67        1           0.000000522    0.000000050    0.000000593
     68        1           0.000000155    0.000000138    0.000000064
     69        6           0.000001760   -0.000001713    0.000000437
     70        1          -0.000000701    0.000000160   -0.000000697
     71        1          -0.000000772   -0.000000056    0.000000642
     72        8           0.000010374   -0.000014656    0.000006349
     73        6          -0.000005743    0.000012608   -0.000002133
     74        7          -0.000000162    0.000000098    0.000000243
     75        1           0.000000908   -0.000002005    0.000001148
     76        1          -0.000001085   -0.000000058   -0.000001562
     77        6           0.000000576   -0.000000247   -0.000001368
     78        1           0.000000042    0.000000503    0.000000471
     79        1          -0.000000299   -0.000000063    0.000000461
     80        1           0.000000031   -0.000000100   -0.000000155
     81       29          -0.000019817    0.000009759   -0.000011799
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000019817 RMS     0.000002906

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000015735 RMS     0.000001326
 Search for a local minimum.
 Step number  55 out of a maximum of  469
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   30   31   32   33   34
                                                     35   36   37   38   39
                                                     40   41   42   43   44
                                                     45   46   47   48   49
                                                     50   51   52   53   54
                                                     55
 DE= -7.26D-09 DEPred=-9.70D-09 R= 7.48D-01
 Trust test= 7.48D-01 RLast= 3.33D-03 DXMaxT set to 5.00D-02
 ITU=  0  0  0  0 -1 -1 -1 -1  0  1  1  1  1  1 -1 -1 -1 -1  0  1
 ITU=  1  1  1  1  1  1  1 -1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0  1  1  0 -1  0 -1  1  0
     Eigenvalues ---    0.00042   0.00046   0.00097   0.00172   0.00210
     Eigenvalues ---    0.00227   0.00231   0.00232   0.00235   0.00261
     Eigenvalues ---    0.00327   0.00354   0.00379   0.00440   0.00615
     Eigenvalues ---    0.00687   0.00812   0.00926   0.01048   0.01176
     Eigenvalues ---    0.01223   0.01234   0.01360   0.01421   0.01441
     Eigenvalues ---    0.01598   0.01703   0.01780   0.01837   0.01860
     Eigenvalues ---    0.01952   0.02018   0.02054   0.02127   0.02216
     Eigenvalues ---    0.02240   0.02253   0.02295   0.02442   0.02511
     Eigenvalues ---    0.02583   0.02688   0.03085   0.03199   0.03436
     Eigenvalues ---    0.03631   0.03678   0.03808   0.03884   0.03954
     Eigenvalues ---    0.04064   0.04126   0.04169   0.04364   0.04401
     Eigenvalues ---    0.04671   0.04754   0.04777   0.04931   0.05116
     Eigenvalues ---    0.05259   0.05292   0.05387   0.05389   0.05401
     Eigenvalues ---    0.05432   0.05446   0.05474   0.05479   0.05504
     Eigenvalues ---    0.05525   0.05543   0.05562   0.06088   0.06438
     Eigenvalues ---    0.06905   0.07272   0.07387   0.07491   0.07641
     Eigenvalues ---    0.07707   0.08287   0.08362   0.08481   0.09044
     Eigenvalues ---    0.09335   0.09443   0.09539   0.09652   0.09938
     Eigenvalues ---    0.10022   0.10288   0.10716   0.10971   0.11916
     Eigenvalues ---    0.12141   0.12304   0.12405   0.12834   0.12927
     Eigenvalues ---    0.13208   0.13395   0.13425   0.14402   0.14957
     Eigenvalues ---    0.15783   0.15894   0.15911   0.15962   0.15964
     Eigenvalues ---    0.15978   0.15981   0.15992   0.15997   0.15998
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16005
     Eigenvalues ---    0.16007   0.16009   0.16015   0.16017   0.16019
     Eigenvalues ---    0.16032   0.16040   0.16053   0.16080   0.16109
     Eigenvalues ---    0.16178   0.16282   0.16412   0.16692   0.18348
     Eigenvalues ---    0.20094   0.21013   0.21196   0.21742   0.21980
     Eigenvalues ---    0.22038   0.22188   0.22327   0.22890   0.22965
     Eigenvalues ---    0.23133   0.23209   0.23410   0.24084   0.24119
     Eigenvalues ---    0.24740   0.24909   0.25042   0.25295   0.25699
     Eigenvalues ---    0.26128   0.26510   0.27957   0.28032   0.28165
     Eigenvalues ---    0.28259   0.28277   0.28350   0.28598   0.29762
     Eigenvalues ---    0.30012   0.30755   0.30954   0.31727   0.32000
     Eigenvalues ---    0.33534   0.33602   0.33617   0.33627   0.33634
     Eigenvalues ---    0.33639   0.33648   0.33711   0.33756   0.33861
     Eigenvalues ---    0.33904   0.33935   0.33954   0.33959   0.33980
     Eigenvalues ---    0.34002   0.34013   0.34025   0.34046   0.34056
     Eigenvalues ---    0.34070   0.34108   0.34121   0.34156   0.34178
     Eigenvalues ---    0.34182   0.34201   0.34252   0.34274   0.34281
     Eigenvalues ---    0.34322   0.34425   0.35166   0.35496   0.36275
     Eigenvalues ---    0.36332   0.36385   0.36573   0.39484   0.39679
     Eigenvalues ---    0.42536   0.42627   0.43194   0.45200   0.45298
     Eigenvalues ---    0.45433   0.45610   0.45620   0.45814   0.45930
     Eigenvalues ---    0.49278   0.49390   0.49658   0.49851   0.52024
     Eigenvalues ---    0.52936   0.55185   0.55228   0.55547   0.56804
     Eigenvalues ---    0.72625   0.74517   0.75815   0.802751000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    55   54   53   52   51
 RFO step:  Lambda=-1.94554682D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.41256   -0.18851   -0.47297    0.22378    0.02514
 Iteration  1 RMS(Cart)=  0.00026342 RMS(Int)=  0.00000002
 Iteration  2 RMS(Cart)=  0.00000018 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       10.63383   0.00000   0.00000   0.00000   0.00000  10.63383
    Y1       -2.33296   0.00000   0.00000   0.00000   0.00000  -2.33296
    Z1        1.76856   0.00000   0.00000   0.00000   0.00000   1.76856
    X7        4.76000   0.00000   0.00000   0.00000   0.00000   4.76000
    Y7       -9.26443   0.00000   0.00000   0.00000   0.00000  -9.26443
    Z7       -3.08902   0.00000   0.00000   0.00000   0.00000  -3.08902
   X14       -8.49537   0.00000   0.00000   0.00000   0.00000  -8.49537
   Y14       -6.50248   0.00000   0.00000   0.00000   0.00000  -6.50248
   Z14        4.71564   0.00000   0.00000   0.00000   0.00000   4.71564
    R1        2.91591   0.00000   0.00000   0.00000  -0.00001   2.91590
    R2        2.07327   0.00000   0.00000   0.00000   0.00000   2.07327
    R3        2.07893   0.00000   0.00000   0.00000   0.00000   2.07893
    R4        2.07372   0.00000   0.00000   0.00000   0.00000   2.07372
    R5        2.91212   0.00000   0.00000   0.00000   0.00000   2.91212
    R6        2.07733   0.00000   0.00000   0.00000   0.00000   2.07733
    R7        2.07339   0.00000   0.00000   0.00000   0.00000   2.07339
    R8        2.88167   0.00000   0.00000   0.00000   0.00000   2.88168
    R9        2.07573   0.00000   0.00000   0.00000   0.00000   2.07573
   R10        2.08030   0.00000   0.00000   0.00000   0.00000   2.08030
   R11        2.37401   0.00000   0.00000   0.00000   0.00000   2.37400
   R12        2.56440   0.00000   0.00000   0.00000   0.00001   2.56440
   R13        5.86411   0.00000   0.00043  -0.00039   0.00005   5.86415
   R14        2.05583   0.00000  -0.00005   0.00000  -0.00005   2.05578
   R15        2.91883   0.00000   0.00000   0.00000   0.00000   2.91883
   R16        2.07127   0.00000   0.00000   0.00000   0.00000   2.07127
   R17        2.07100   0.00000   0.00000   0.00000   0.00000   2.07100
   R18        2.07304   0.00000   0.00000   0.00000   0.00000   2.07304
   R19        2.84388   0.00000   0.00000   0.00000   0.00000   2.84388
   R20        2.08048   0.00000   0.00000   0.00000   0.00000   2.08048
   R21        2.08032   0.00000   0.00000   0.00000   0.00000   2.08033
   R22        2.61741   0.00000   0.00001   0.00000   0.00001   2.61742
   R23        2.66098  -0.00001  -0.00001   0.00000  -0.00001   2.66096
   R24        2.65253   0.00000  -0.00001   0.00000  -0.00001   2.65252
   R25        2.03702   0.00000   0.00000   0.00000   0.00000   2.03702
   R26        2.59726   0.00000   0.00001   0.00000   0.00001   2.59727
   R27        1.91266   0.00000   0.00000   0.00000   0.00000   1.91266
   R28        2.53027   0.00000   0.00000   0.00000   0.00000   2.53027
   R29        2.03651   0.00000   0.00000   0.00000   0.00000   2.03651
   R30        3.86938   0.00000   0.00000  -0.00001  -0.00001   3.86936
   R31        2.91574   0.00000   0.00000   0.00000   0.00000   2.91575
   R32        2.07279   0.00000   0.00000   0.00000   0.00000   2.07279
   R33        2.07267   0.00000   0.00000   0.00000   0.00000   2.07267
   R34        2.07008   0.00000   0.00000   0.00000   0.00000   2.07008
   R35        2.84562   0.00000   0.00000   0.00000   0.00000   2.84562
   R36        2.07976   0.00000   0.00000   0.00000   0.00000   2.07976
   R37        2.07981   0.00000   0.00000   0.00000   0.00000   2.07981
   R38        2.61984   0.00000   0.00000   0.00000   0.00000   2.61984
   R39        2.65654   0.00000  -0.00001   0.00000  -0.00001   2.65653
   R40        2.64429   0.00000  -0.00001   0.00000   0.00000   2.64429
   R41        2.03335   0.00000   0.00000   0.00000   0.00000   2.03335
   R42        2.59595   0.00000   0.00000   0.00000   0.00000   2.59595
   R43        1.91282   0.00000   0.00000   0.00000   0.00000   1.91282
   R44        2.52744   0.00000   0.00000   0.00000   0.00000   2.52745
   R45        2.03527   0.00000   0.00000   0.00000   0.00000   2.03527
   R46        3.78070   0.00000   0.00001  -0.00001   0.00000   3.78069
   R47        1.84945   0.00000   0.00000   0.00000   0.00000   1.84945
   R48        2.62709   0.00000   0.00011   0.00000   0.00011   2.62719
   R49        3.63094   0.00000  -0.00002   0.00002   0.00000   3.63094
   R50        2.38795   0.00000   0.00001   0.00000   0.00000   2.38795
   R51        2.59825   0.00000   0.00000   0.00001   0.00000   2.59825
   R52        2.86931   0.00000   0.00000   0.00000   0.00000   2.86930
   R53        4.80926   0.00000  -0.00034   0.00022  -0.00012   4.80914
   R54        2.76232   0.00000   0.00000   0.00000   0.00000   2.76232
   R55        1.91391   0.00000   0.00000   0.00000   0.00000   1.91391
   R56        2.89788   0.00000   0.00000   0.00000   0.00000   2.89787
   R57        2.07314   0.00000   0.00000   0.00000   0.00000   2.07314
   R58        2.07147   0.00000   0.00000   0.00000   0.00000   2.07147
   R59        2.42285   0.00000   0.00000   0.00001   0.00001   2.42286
   R60        2.54925   0.00000   0.00000  -0.00001  -0.00001   2.54924
   R61        4.45769   0.00000   0.00007  -0.00034  -0.00027   4.45742
   R62        1.91634   0.00000   0.00000   0.00000   0.00000   1.91634
   R63        2.78979   0.00000   0.00000   0.00001   0.00001   2.78980
   R64        2.06617   0.00000   0.00000   0.00000   0.00000   2.06617
   R65        2.06949   0.00000   0.00000   0.00000   0.00000   2.06948
   R66        2.07075   0.00000   0.00000   0.00000   0.00000   2.07075
   R67        2.07159   0.00000   0.00000   0.00000   0.00000   2.07159
   R68        2.06923   0.00000   0.00000   0.00000   0.00000   2.06923
   R69        2.06939   0.00000   0.00000   0.00000   0.00000   2.06939
   R70        2.08145   0.00000   0.00000   0.00000   0.00000   2.08145
   R71        2.07512   0.00000   0.00000   0.00000   0.00000   2.07512
   R72        2.92597   0.00000   0.00000   0.00000   0.00000   2.92597
   R73        2.91663   0.00000   0.00000   0.00000   0.00000   2.91663
   R74        2.07934   0.00000   0.00000   0.00000   0.00000   2.07934
   R75        2.06889   0.00000   0.00000   0.00000   0.00000   2.06889
   R76        2.88169   0.00000   0.00000   0.00001   0.00001   2.88170
   R77        2.39900   0.00000   0.00001   0.00000   0.00001   2.39901
   R78        4.20829   0.00001   0.00000   0.00016   0.00016   4.20845
   R79        2.57559   0.00000  -0.00001   0.00000   0.00000   2.57559
   R80        1.90934   0.00000   0.00000   0.00000   0.00000   1.90934
   R81        1.93264   0.00000   0.00001   0.00000   0.00000   1.93265
   R82        2.07454   0.00000   0.00000   0.00000   0.00000   2.07454
   R83        2.07298   0.00000   0.00000   0.00000   0.00000   2.07298
   R84        2.07562   0.00000   0.00000   0.00000   0.00000   2.07562
    A1        1.93129   0.00000   0.00000   0.00000   0.00001   1.93129
    A2        1.93854   0.00000   0.00000   0.00000   0.00000   1.93855
    A3        1.93608   0.00000  -0.00001   0.00000   0.00000   1.93608
    A4        1.89579   0.00000   0.00000   0.00000  -0.00001   1.89578
    A5        1.88199   0.00000   0.00000   0.00000   0.00000   1.88199
    A6        1.87819   0.00000   0.00000   0.00000   0.00000   1.87819
    A7        1.97826   0.00000   0.00001  -0.00001   0.00000   1.97827
    A8        1.91041   0.00000   0.00000   0.00001   0.00000   1.91041
    A9        1.90722   0.00000   0.00000   0.00000   0.00000   1.90722
   A10        1.89397   0.00000  -0.00001   0.00001   0.00000   1.89397
   A11        1.90045   0.00000   0.00000   0.00000  -0.00001   1.90045
   A12        1.87044   0.00000   0.00000   0.00000   0.00000   1.87044
   A13        1.99427   0.00000   0.00000  -0.00001   0.00000   1.99427
   A14        1.94368   0.00000  -0.00001   0.00000   0.00000   1.94368
   A15        1.92397   0.00000   0.00000   0.00000   0.00000   1.92397
   A16        1.88812   0.00000   0.00000   0.00000   0.00000   1.88812
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   D98        0.00293   0.00000   0.00001   0.00000   0.00000   0.00294
   D99        3.10258   0.00000  -0.00001  -0.00001  -0.00003   3.10256
   D100      -3.12535   0.00000  -0.00002   0.00000  -0.00002  -3.12537
   D101      -0.02570   0.00000  -0.00004  -0.00001  -0.00005  -0.02575
   D102       0.00263   0.00000   0.00000  -0.00001  -0.00001   0.00262
   D103      -3.12592   0.00000  -0.00001   0.00000  -0.00001  -3.12593
   D104       3.13201   0.00000   0.00000   0.00003   0.00003   3.13204
   D105       0.00346   0.00000  -0.00001   0.00004   0.00003   0.00349
   D106      -0.00338   0.00000   0.00000   0.00001   0.00000  -0.00338
   D107      -3.10280   0.00000   0.00002   0.00001   0.00003  -3.10276
   D108       3.12521   0.00000   0.00001   0.00000   0.00000   3.12521
   D109       0.02579   0.00000   0.00003   0.00000   0.00003   0.02582
   D110       0.33923   0.00000   0.00000   0.00004   0.00005   0.33928
   D111       3.13868   0.00000   0.00043   0.00003   0.00046   3.13914
   D112       1.82920   0.00000   0.00003  -0.00001   0.00003   1.82923
   D113      -2.95415   0.00000   0.00001   0.00005   0.00006  -2.95409
   D114      -1.32364   0.00000   0.00002   0.00013   0.00015  -1.32349
   D115      -2.85221   0.00000  -0.00002   0.00003   0.00001  -2.85219
   D116      -0.05275   0.00000   0.00040   0.00002   0.00042  -0.05234
   D117      -1.36224   0.00000   0.00001  -0.00002  -0.00001  -1.36225
   D118       0.13760   0.00000  -0.00001   0.00004   0.00003   0.13762
   D119       1.76811   0.00000   0.00000   0.00012   0.00011   1.76822
   D120       0.38628   0.00000   0.00002  -0.00011  -0.00010   0.38618
   D121      -1.84276   0.00000   0.00000  -0.00005  -0.00005  -1.84282
   D122       0.22283   0.00000   0.00013  -0.00014  -0.00002   0.22282
   D123      -2.58068   0.00000  -0.00029  -0.00013  -0.00042  -2.58110
   D124      -1.28714   0.00000   0.00010  -0.00009   0.00001  -1.28713
   D125      -2.77319   0.00000   0.00013  -0.00015  -0.00002  -2.77321
   D126       1.89129   0.00000   0.00011  -0.00023  -0.00012   1.89117
   D127      -1.92027   0.00000   0.00006  -0.00005   0.00001  -1.92026
   D128       1.55940   0.00000  -0.00036  -0.00003  -0.00040   1.55901
   D129       2.85294   0.00000   0.00003   0.00001   0.00004   2.85298
   D130       1.36689   0.00000   0.00006  -0.00005   0.00000   1.36690
   D131      -0.25181   0.00000   0.00004  -0.00013  -0.00009  -0.25190
   D132       0.88139   0.00000   0.00003  -0.00005  -0.00002   0.88137
   D133      -2.27105   0.00000   0.00003  -0.00010  -0.00007  -2.27113
   D134       0.10383   0.00000  -0.00001  -0.00001  -0.00002   0.10381
   D135      -3.11245   0.00000   0.00004  -0.00002   0.00003  -3.11242
   D136      -3.02746   0.00000  -0.00001   0.00004   0.00003  -3.02743
   D137       0.03945   0.00000   0.00005   0.00003   0.00007   0.03952
   D138      -1.12583   0.00000  -0.00015  -0.00003  -0.00017  -1.12600
   D139       0.91577   0.00000  -0.00014  -0.00003  -0.00017   0.91560
   D140       3.04452   0.00000  -0.00014  -0.00002  -0.00016   3.04436
   D141       2.00543   0.00000  -0.00015  -0.00007  -0.00022   2.00521
   D142      -2.23616   0.00000  -0.00015  -0.00007  -0.00022  -2.23638
   D143      -0.10741   0.00000  -0.00014  -0.00007  -0.00021  -0.10762
   D144       3.06374   0.00000   0.00001   0.00003   0.00004   3.06378
   D145       1.33258   0.00000   0.00000   0.00005   0.00005   1.33264
   D146      -1.64452   0.00000   0.00001   0.00001   0.00002  -1.64450
   D147      -0.22997   0.00000   0.00000   0.00004   0.00004  -0.22993
   D148      -1.61997   0.00000   0.00008  -0.00007   0.00001  -1.61996
   D149       0.40540   0.00000   0.00008  -0.00009  -0.00001   0.40539
   D150       2.47999   0.00000   0.00009  -0.00009   0.00000   2.47999
   D151       1.59617   0.00000   0.00003  -0.00006  -0.00004   1.59614
   D152      -2.66165   0.00000   0.00003  -0.00008  -0.00005  -2.66170
   D153      -0.58705   0.00000   0.00003  -0.00008  -0.00005  -0.58710
   D154       0.74475   0.00000  -0.00005   0.00013   0.00008   0.74483
   D155      -2.44754   0.00000  -0.00006   0.00013   0.00007  -2.44747
   D156      -1.32747   0.00000  -0.00005   0.00015   0.00010  -1.32737
   D157       1.76343   0.00000  -0.00006   0.00014   0.00009   1.76351
   D158       2.91179   0.00000  -0.00006   0.00015   0.00009   2.91188
   D159      -0.28050   0.00000  -0.00007   0.00014   0.00008  -0.28042
   D160       0.95262   0.00000   0.00002  -0.00008  -0.00006   0.95256
   D161      -2.13471   0.00000   0.00003  -0.00007  -0.00005  -2.13476
   D162       0.02782   0.00000  -0.00004  -0.00001  -0.00005   0.02777
   D163      -2.95008   0.00000   0.00000  -0.00002  -0.00002  -2.95010
   D164       3.11778   0.00000  -0.00005  -0.00002  -0.00007   3.11771
   D165       0.13988   0.00000  -0.00001  -0.00003  -0.00004   0.13985
   D166      -2.56074   0.00000  -0.00008   0.00001  -0.00007  -2.56082
   D167       0.54850   0.00000  -0.00001   0.00001   0.00000   0.54850
   D168      -1.10855   0.00000  -0.00003   0.00002  -0.00001  -1.10857
   D169       2.19039   0.00000  -0.00004   0.00000  -0.00004   2.19035
   D170      -3.06757   0.00000   0.00019   0.00010   0.00029  -3.06728
   D171      -0.99521   0.00000   0.00019   0.00009   0.00028  -0.99494
   D172       1.12828   0.00000   0.00016   0.00008   0.00024   1.12853
   D173       0.23672   0.00000   0.00024   0.00009   0.00033   0.23705
   D174       2.30908   0.00000   0.00023   0.00008   0.00031   2.30939
   D175      -1.85061   0.00000   0.00020   0.00007   0.00028  -1.85033
   D176       1.06838   0.00000   0.00002  -0.00003  -0.00001   1.06837
   D177       3.11729   0.00000   0.00001  -0.00004  -0.00002   3.11726
   D178      -1.05611   0.00000   0.00003  -0.00004  -0.00001  -1.05612
   D179      -0.93842   0.00000   0.00003  -0.00003   0.00000  -0.93842
   D180       1.11049   0.00000   0.00002  -0.00003  -0.00001   1.11047
   D181      -3.06292   0.00000   0.00003  -0.00003   0.00000  -3.06292
   D182      -3.05002   0.00000   0.00003  -0.00003   0.00000  -3.05002
   D183      -1.00111   0.00000   0.00002  -0.00003  -0.00001  -1.00112
   D184       1.10867   0.00000   0.00004  -0.00003   0.00000   1.10868
   D185      -3.07467   0.00000   0.00000   0.00003   0.00003  -3.07464
   D186      -0.98627   0.00000   0.00000   0.00003   0.00002  -0.98625
   D187       1.11387   0.00000   0.00000   0.00003   0.00003   1.11389
   D188      -1.06069   0.00000   0.00000   0.00002   0.00002  -1.06067
   D189       1.02771   0.00000  -0.00001   0.00002   0.00001   1.02772
   D190       3.12785   0.00000   0.00000   0.00002   0.00002   3.12786
   D191       1.03575   0.00000  -0.00001   0.00002   0.00001   1.03576
   D192       3.12415   0.00000  -0.00001   0.00002   0.00001   3.12416
   D193      -1.05890   0.00000  -0.00001   0.00002   0.00001  -1.05889
   D194      -2.41455   0.00000  -0.00017  -0.00010  -0.00028  -2.41482
   D195       0.75047   0.00000  -0.00016  -0.00009  -0.00026   0.75021
   D196       1.71920   0.00000  -0.00018  -0.00011  -0.00029   1.71891
   D197      -1.39897   0.00000  -0.00017  -0.00011  -0.00027  -1.39925
   D198      -0.27026   0.00000  -0.00016  -0.00010  -0.00027  -0.27053
   D199       2.89475   0.00000  -0.00015  -0.00009  -0.00025   2.89450
   D200       3.10935   0.00000  -0.00004   0.00004   0.00000   3.10935
   D201      -0.05620   0.00000  -0.00005   0.00003  -0.00002  -0.05622
   D202      -3.05313   0.00000   0.00010  -0.00001   0.00009  -3.05304
   D203      -1.33369   0.00000   0.00011  -0.00004   0.00008  -1.33361
   D204       1.64287   0.00000   0.00011   0.00001   0.00012   1.64298
   D205       0.21804   0.00000   0.00011  -0.00002   0.00010   0.21814
   D206      -0.01428   0.00000  -0.00001  -0.00001  -0.00002  -0.01430
   D207       3.02666   0.00000  -0.00006  -0.00001  -0.00006   3.02660
   D208      -3.13243   0.00000   0.00001  -0.00001   0.00000  -3.13243
   D209      -0.09149   0.00000  -0.00005   0.00000  -0.00004  -0.09153
         Item               Value     Threshold  Converged?
 Maximum Force            0.000016     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001523     0.001800     YES
 RMS     Displacement     0.000263     0.001200     YES
 Predicted change in Energy=-5.277483D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                 5.6272         -DE/DX =    0.0                 !
 ! Y1    R(1,-2)                -1.2345         -DE/DX =    0.0                 !
 ! Z1    R(1,-3)                 0.9359         -DE/DX =    0.0                 !
 ! X7    R(7,-1)                 2.5189         -DE/DX =    0.0                 !
 ! Y7    R(7,-2)                -4.9025         -DE/DX =    0.0                 !
 ! Z7    R(7,-3)                -1.6346         -DE/DX =    0.0                 !
 ! X14   R(14,-1)               -4.4956         -DE/DX =    0.0                 !
 ! Y14   R(14,-2)               -3.441          -DE/DX =    0.0                 !
 ! Z14   R(14,-3)                2.4954         -DE/DX =    0.0                 !
 ! R1    R(1,2)                  1.543          -DE/DX =    0.0                 !
 ! R2    R(1,21)                 1.0971         -DE/DX =    0.0                 !
 ! R3    R(1,22)                 1.1001         -DE/DX =    0.0                 !
 ! R4    R(1,23)                 1.0974         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.541          -DE/DX =    0.0                 !
 ! R6    R(2,24)                 1.0993         -DE/DX =    0.0                 !
 ! R7    R(2,25)                 1.0972         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.5249         -DE/DX =    0.0                 !
 ! R9    R(3,26)                 1.0984         -DE/DX =    0.0                 !
 ! R10   R(3,27)                 1.1008         -DE/DX =    0.0                 !
 ! R11   R(4,5)                  1.2563         -DE/DX =    0.0                 !
 ! R12   R(4,6)                  1.357          -DE/DX =    0.0                 !
 ! R13   R(5,45)                 3.1032         -DE/DX =    0.0                 !
 ! R14   R(6,46)                 1.0879         -DE/DX =    0.0                 !
 ! R15   R(7,8)                  1.5446         -DE/DX =    0.0                 !
 ! R16   R(7,28)                 1.0961         -DE/DX =    0.0                 !
 ! R17   R(7,29)                 1.0959         -DE/DX =    0.0                 !
 ! R18   R(7,30)                 1.097          -DE/DX =    0.0                 !
 ! R19   R(8,9)                  1.5049         -DE/DX =    0.0                 !
 ! R20   R(8,31)                 1.1009         -DE/DX =    0.0                 !
 ! R21   R(8,32)                 1.1009         -DE/DX =    0.0                 !
 ! R22   R(9,10)                 1.3851         -DE/DX =    0.0                 !
 ! R23   R(9,11)                 1.4081         -DE/DX =    0.0                 !
 ! R24   R(10,13)                1.4037         -DE/DX =    0.0                 !
 ! R25   R(10,33)                1.0779         -DE/DX =    0.0                 !
 ! R26   R(11,12)                1.3744         -DE/DX =    0.0                 !
 ! R27   R(11,34)                1.0121         -DE/DX =    0.0                 !
 ! R28   R(12,13)                1.339          -DE/DX =    0.0                 !
 ! R29   R(12,35)                1.0777         -DE/DX =    0.0                 !
 ! R30   R(13,81)                2.0476         -DE/DX =    0.0                 !
 ! R31   R(14,15)                1.5429         -DE/DX =    0.0                 !
 ! R32   R(14,36)                1.0969         -DE/DX =    0.0                 !
 ! R33   R(14,37)                1.0968         -DE/DX =    0.0                 !
 ! R34   R(14,38)                1.0954         -DE/DX =    0.0                 !
 ! R35   R(15,16)                1.5058         -DE/DX =    0.0                 !
 ! R36   R(15,39)                1.1006         -DE/DX =    0.0                 !
 ! R37   R(15,40)                1.1006         -DE/DX =    0.0                 !
 ! R38   R(16,17)                1.3864         -DE/DX =    0.0                 !
 ! R39   R(16,18)                1.4058         -DE/DX =    0.0                 !
 ! R40   R(17,20)                1.3993         -DE/DX =    0.0                 !
 ! R41   R(17,41)                1.076          -DE/DX =    0.0                 !
 ! R42   R(18,19)                1.3737         -DE/DX =    0.0                 !
 ! R43   R(18,42)                1.0122         -DE/DX =    0.0                 !
 ! R44   R(19,20)                1.3375         -DE/DX =    0.0                 !
 ! R45   R(19,43)                1.077          -DE/DX =    0.0                 !
 ! R46   R(20,81)                2.0007         -DE/DX =    0.0                 !
 ! R47   R(44,45)                0.9787         -DE/DX =    0.0                 !
 ! R48   R(44,46)                1.3902         -DE/DX =    0.0                 !
 ! R49   R(44,81)                1.9214         -DE/DX =    0.0                 !
 ! R50   R(47,48)                1.2636         -DE/DX =    0.0                 !
 ! R51   R(47,49)                1.3749         -DE/DX =    0.0                 !
 ! R52   R(47,62)                1.5184         -DE/DX =    0.0                 !
 ! R53   R(48,81)                2.545          -DE/DX =    0.0                 !
 ! R54   R(49,50)                1.4618         -DE/DX =    0.0                 !
 ! R55   R(49,56)                1.0128         -DE/DX =    0.0                 !
 ! R56   R(50,51)                1.5335         -DE/DX =    0.0                 !
 ! R57   R(50,54)                1.0971         -DE/DX =    0.0                 !
 ! R58   R(50,55)                1.0962         -DE/DX =    0.0                 !
 ! R59   R(51,52)                1.2821         -DE/DX =    0.0                 !
 ! R60   R(51,53)                1.349          -DE/DX =    0.0                 !
 ! R61   R(52,81)                2.3589         -DE/DX =    0.0                 !
 ! R62   R(53,57)                1.0141         -DE/DX =    0.0                 !
 ! R63   R(53,58)                1.4763         -DE/DX =    0.0                 !
 ! R64   R(58,59)                1.0934         -DE/DX =    0.0                 !
 ! R65   R(58,60)                1.0951         -DE/DX =    0.0                 !
 ! R66   R(58,61)                1.0958         -DE/DX =    0.0                 !
 ! R67   R(62,63)                1.0962         -DE/DX =    0.0                 !
 ! R68   R(62,64)                1.095          -DE/DX =    0.0                 !
 ! R69   R(62,65)                1.0951         -DE/DX =    0.0                 !
 ! R70   R(66,67)                1.1015         -DE/DX =    0.0                 !
 ! R71   R(66,68)                1.0981         -DE/DX =    0.0                 !
 ! R72   R(66,69)                1.5484         -DE/DX =    0.0                 !
 ! R73   R(66,77)                1.5434         -DE/DX =    0.0                 !
 ! R74   R(69,70)                1.1003         -DE/DX =    0.0                 !
 ! R75   R(69,71)                1.0948         -DE/DX =    0.0                 !
 ! R76   R(69,73)                1.5249         -DE/DX =    0.0                 !
 ! R77   R(72,73)                1.2695         -DE/DX =    0.0                 !
 ! R78   R(72,81)                2.2269         -DE/DX =    0.0                 !
 ! R79   R(73,74)                1.3629         -DE/DX =    0.0                 !
 ! R80   R(74,75)                1.0104         -DE/DX =    0.0                 !
 ! R81   R(74,76)                1.0227         -DE/DX =    0.0                 !
 ! R82   R(77,78)                1.0978         -DE/DX =    0.0                 !
 ! R83   R(77,79)                1.097          -DE/DX =    0.0                 !
 ! R84   R(77,80)                1.0984         -DE/DX =    0.0                 !
 ! A1    A(2,1,21)             110.6546         -DE/DX =    0.0                 !
 ! A2    A(2,1,22)             111.0704         -DE/DX =    0.0                 !
 ! A3    A(2,1,23)             110.9291         -DE/DX =    0.0                 !
 ! A4    A(21,1,22)            108.6208         -DE/DX =    0.0                 !
 ! A5    A(21,1,23)            107.83           -DE/DX =    0.0                 !
 ! A6    A(22,1,23)            107.6126         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              113.3461         -DE/DX =    0.0                 !
 ! A8    A(1,2,24)             109.4585         -DE/DX =    0.0                 !
 ! A9    A(1,2,25)             109.2759         -DE/DX =    0.0                 !
 ! A10   A(3,2,24)             108.5166         -DE/DX =    0.0                 !
 ! A11   A(3,2,25)             108.888          -DE/DX =    0.0                 !
 ! A12   A(24,2,25)            107.1685         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              114.2634         -DE/DX =    0.0                 !
 ! A14   A(2,3,26)             111.3646         -DE/DX =    0.0                 !
 ! A15   A(2,3,27)             110.2352         -DE/DX =    0.0                 !
 ! A16   A(4,3,26)             108.1813         -DE/DX =    0.0                 !
 ! A17   A(4,3,27)             106.4182         -DE/DX =    0.0                 !
 ! A18   A(26,3,27)            105.9324         -DE/DX =    0.0                 !
 ! A19   A(3,4,5)              124.1219         -DE/DX =    0.0                 !
 ! A20   A(3,4,6)              113.1406         -DE/DX =    0.0                 !
 ! A21   A(5,4,6)              122.7178         -DE/DX =    0.0                 !
 ! A22   A(4,5,45)              92.0234         -DE/DX =    0.0                 !
 ! A23   A(4,6,46)             114.0256         -DE/DX =    0.0                 !
 ! A24   A(8,7,28)             111.3955         -DE/DX =    0.0                 !
 ! A25   A(8,7,29)             110.1143         -DE/DX =    0.0                 !
 ! A26   A(8,7,30)             110.9945         -DE/DX =    0.0                 !
 ! A27   A(28,7,29)            108.3574         -DE/DX =    0.0                 !
 ! A28   A(28,7,30)            107.8662         -DE/DX =    0.0                 !
 ! A29   A(29,7,30)            107.9969         -DE/DX =    0.0                 !
 ! A30   A(7,8,9)              112.2478         -DE/DX =    0.0                 !
 ! A31   A(7,8,31)             109.1518         -DE/DX =    0.0                 !
 ! A32   A(7,8,32)             109.519          -DE/DX =    0.0                 !
 ! A33   A(9,8,31)             109.3417         -DE/DX =    0.0                 !
 ! A34   A(9,8,32)             109.9419         -DE/DX =    0.0                 !
 ! A35   A(31,8,32)            106.4673         -DE/DX =    0.0                 !
 ! A36   A(8,9,10)             131.5251         -DE/DX =    0.0                 !
 ! A37   A(8,9,11)             123.4013         -DE/DX =    0.0                 !
 ! A38   A(10,9,11)            105.041          -DE/DX =    0.0                 !
 ! A39   A(9,10,13)            109.2012         -DE/DX =    0.0                 !
 ! A40   A(9,10,33)            129.2511         -DE/DX =    0.0                 !
 ! A41   A(13,10,33)           121.4481         -DE/DX =    0.0                 !
 ! A42   A(9,11,12)            108.9161         -DE/DX =    0.0                 !
 ! A43   A(9,11,34)            125.4427         -DE/DX =    0.0                 !
 ! A44   A(12,11,34)           125.6299         -DE/DX =    0.0                 !
 ! A45   A(11,12,13)           109.2417         -DE/DX =    0.0                 !
 ! A46   A(11,12,35)           125.3945         -DE/DX =    0.0                 !
 ! A47   A(13,12,35)           125.3297         -DE/DX =    0.0                 !
 ! A48   A(10,13,12)           107.5968         -DE/DX =    0.0                 !
 ! A49   A(10,13,81)           121.5318         -DE/DX =    0.0                 !
 ! A50   A(12,13,81)           130.126          -DE/DX =    0.0                 !
 ! A51   A(15,14,36)           111.1979         -DE/DX =    0.0                 !
 ! A52   A(15,14,37)           111.2291         -DE/DX =    0.0                 !
 ! A53   A(15,14,38)           110.1876         -DE/DX =    0.0                 !
 ! A54   A(36,14,37)           108.3251         -DE/DX =    0.0                 !
 ! A55   A(36,14,38)           107.9596         -DE/DX =    0.0                 !
 ! A56   A(37,14,38)           107.8144         -DE/DX =    0.0                 !
 ! A57   A(14,15,16)           113.0266         -DE/DX =    0.0                 !
 ! A58   A(14,15,39)           109.105          -DE/DX =    0.0                 !
 ! A59   A(14,15,40)           109.156          -DE/DX =    0.0                 !
 ! A60   A(16,15,39)           109.4925         -DE/DX =    0.0                 !
 ! A61   A(16,15,40)           109.4539         -DE/DX =    0.0                 !
 ! A62   A(39,15,40)           106.3892         -DE/DX =    0.0                 !
 ! A63   A(15,16,17)           132.6401         -DE/DX =    0.0                 !
 ! A64   A(15,16,18)           122.5945         -DE/DX =    0.0                 !
 ! A65   A(17,16,18)           104.7646         -DE/DX =    0.0                 !
 ! A66   A(16,17,20)           109.5609         -DE/DX =    0.0                 !
 ! A67   A(16,17,41)           129.133          -DE/DX =    0.0                 !
 ! A68   A(20,17,41)           121.3008         -DE/DX =    0.0                 !
 ! A69   A(16,18,19)           108.9111         -DE/DX =    0.0                 !
 ! A70   A(16,18,42)           125.4418         -DE/DX =    0.0                 !
 ! A71   A(19,18,42)           125.6431         -DE/DX =    0.0                 !
 ! A72   A(18,19,20)           109.4509         -DE/DX =    0.0                 !
 ! A73   A(18,19,43)           125.391          -DE/DX =    0.0                 !
 ! A74   A(20,19,43)           125.1535         -DE/DX =    0.0                 !
 ! A75   A(17,20,19)           107.3121         -DE/DX =    0.0                 !
 ! A76   A(17,20,81)           126.104          -DE/DX =    0.0                 !
 ! A77   A(19,20,81)           126.5355         -DE/DX =    0.0                 !
 ! A78   A(45,44,46)           107.2511         -DE/DX =    0.0                 !
 ! A79   A(45,44,81)           111.0621         -DE/DX =    0.0                 !
 ! A80   A(46,44,81)           116.0148         -DE/DX =    0.0                 !
 ! A81   A(5,45,44)             93.0115         -DE/DX =    0.0                 !
 ! A82   A(48,47,49)           121.5551         -DE/DX =    0.0                 !
 ! A83   A(48,47,62)           121.8596         -DE/DX =    0.0                 !
 ! A84   A(49,47,62)           116.5826         -DE/DX =    0.0                 !
 ! A85   A(47,48,81)           125.3717         -DE/DX =    0.0                 !
 ! A86   A(47,49,50)           122.2081         -DE/DX =    0.0                 !
 ! A87   A(47,49,56)           118.9253         -DE/DX =    0.0                 !
 ! A88   A(50,49,56)           118.7316         -DE/DX =    0.0                 !
 ! A89   A(49,50,51)           114.5362         -DE/DX =    0.0                 !
 ! A90   A(49,50,54)           108.8258         -DE/DX =    0.0                 !
 ! A91   A(49,50,55)           109.1886         -DE/DX =    0.0                 !
 ! A92   A(51,50,54)           104.1261         -DE/DX =    0.0                 !
 ! A93   A(51,50,55)           110.9407         -DE/DX =    0.0                 !
 ! A94   A(54,50,55)           108.9948         -DE/DX =    0.0                 !
 ! A95   A(50,51,52)           121.1582         -DE/DX =    0.0                 !
 ! A96   A(50,51,53)           115.9409         -DE/DX =    0.0                 !
 ! A97   A(52,51,53)           122.8335         -DE/DX =    0.0                 !
 ! A98   A(51,52,81)           113.8053         -DE/DX =    0.0                 !
 ! A99   A(51,53,57)           118.0112         -DE/DX =    0.0                 !
 ! A100  A(51,53,58)           124.0034         -DE/DX =    0.0                 !
 ! A101  A(57,53,58)           117.3524         -DE/DX =    0.0                 !
 ! A102  A(53,58,59)           108.534          -DE/DX =    0.0                 !
 ! A103  A(53,58,60)           110.1347         -DE/DX =    0.0                 !
 ! A104  A(53,58,61)           110.1178         -DE/DX =    0.0                 !
 ! A105  A(59,58,60)           108.577          -DE/DX =    0.0                 !
 ! A106  A(59,58,61)           109.2904         -DE/DX =    0.0                 !
 ! A107  A(60,58,61)           110.1472         -DE/DX =    0.0                 !
 ! A108  A(47,62,63)           109.0145         -DE/DX =    0.0                 !
 ! A109  A(47,62,64)           109.1903         -DE/DX =    0.0                 !
 ! A110  A(47,62,65)           113.348          -DE/DX =    0.0                 !
 ! A111  A(63,62,64)           107.3331         -DE/DX =    0.0                 !
 ! A112  A(63,62,65)           108.5829         -DE/DX =    0.0                 !
 ! A113  A(64,62,65)           109.1967         -DE/DX =    0.0                 !
 ! A114  A(67,66,68)           105.5655         -DE/DX =    0.0                 !
 ! A115  A(67,66,69)           110.7455         -DE/DX =    0.0                 !
 ! A116  A(67,66,77)           109.9051         -DE/DX =    0.0                 !
 ! A117  A(68,66,69)           107.7265         -DE/DX =    0.0                 !
 ! A118  A(68,66,77)           109.259          -DE/DX =    0.0                 !
 ! A119  A(69,66,77)           113.3139         -DE/DX =    0.0                 !
 ! A120  A(66,69,70)           109.9319         -DE/DX =    0.0                 !
 ! A121  A(66,69,71)           110.1665         -DE/DX =    0.0                 !
 ! A122  A(66,69,73)           115.8534         -DE/DX =    0.0                 !
 ! A123  A(70,69,71)           106.7682         -DE/DX =    0.0                 !
 ! A124  A(70,69,73)           107.2296         -DE/DX =    0.0                 !
 ! A125  A(71,69,73)           106.454          -DE/DX =    0.0                 !
 ! A126  A(73,72,81)           134.9079         -DE/DX =    0.0                 !
 ! A127  A(69,73,72)           120.7037         -DE/DX =    0.0                 !
 ! A128  A(69,73,74)           118.4873         -DE/DX =    0.0                 !
 ! A129  A(72,73,74)           120.7952         -DE/DX =    0.0                 !
 ! A130  A(73,74,75)           121.0976         -DE/DX =    0.0                 !
 ! A131  A(73,74,76)           118.3918         -DE/DX =    0.0                 !
 ! A132  A(75,74,76)           120.2573         -DE/DX =    0.0                 !
 ! A133  A(66,77,78)           110.653          -DE/DX =    0.0                 !
 ! A134  A(66,77,79)           110.9061         -DE/DX =    0.0                 !
 ! A135  A(66,77,80)           111.482          -DE/DX =    0.0                 !
 ! A136  A(78,77,79)           107.8579         -DE/DX =    0.0                 !
 ! A137  A(78,77,80)           107.8419         -DE/DX =    0.0                 !
 ! A138  A(79,77,80)           107.9553         -DE/DX =    0.0                 !
 ! A139  A(13,81,20)            98.6813         -DE/DX =    0.0                 !
 ! A140  A(13,81,44)            90.4954         -DE/DX =    0.0                 !
 ! A141  A(13,81,48)            86.4883         -DE/DX =    0.0                 !
 ! A142  A(13,81,72)            95.5384         -DE/DX =    0.0                 !
 ! A143  A(20,81,44)           170.2683         -DE/DX =    0.0                 !
 ! A144  A(20,81,48)            83.1531         -DE/DX =    0.0                 !
 ! A145  A(20,81,52)            89.0375         -DE/DX =    0.0                 !
 ! A146  A(20,81,72)            87.8413         -DE/DX =    0.0                 !
 ! A147  A(44,81,48)            94.252          -DE/DX =    0.0                 !
 ! A148  A(44,81,52)            81.4077         -DE/DX =    0.0                 !
 ! A149  A(44,81,72)            94.5269         -DE/DX =    0.0                 !
 ! A150  A(48,81,52)            85.8487         -DE/DX =    0.0                 !
 ! A151  A(52,81,72)            93.3823         -DE/DX =    0.0                 !
 ! A152  L(6,46,44,5,-1)       181.4331         -DE/DX =    0.0                 !
 ! A153  L(13,81,52,20,-1)     187.7188         -DE/DX =    0.0                 !
 ! A154  L(48,81,72,13,-1)     182.0267         -DE/DX =    0.0                 !
 ! A155  L(6,46,44,5,-2)       183.8347         -DE/DX =    0.0                 !
 ! A156  L(13,81,52,20,-2)     188.697          -DE/DX =    0.0                 !
 ! A157  L(48,81,72,13,-2)     188.8262         -DE/DX =    0.0                 !
 ! D1    D(21,1,2,3)            61.4021         -DE/DX =    0.0                 !
 ! D2    D(21,1,2,24)         -177.3096         -DE/DX =    0.0                 !
 ! D3    D(21,1,2,25)          -60.2308         -DE/DX =    0.0                 !
 ! D4    D(22,1,2,3)           -59.3231         -DE/DX =    0.0                 !
 ! D5    D(22,1,2,24)           61.9652         -DE/DX =    0.0                 !
 ! D6    D(22,1,2,25)          179.044          -DE/DX =    0.0                 !
 ! D7    D(23,1,2,3)          -178.9606         -DE/DX =    0.0                 !
 ! D8    D(23,1,2,24)          -57.6723         -DE/DX =    0.0                 !
 ! D9    D(23,1,2,25)           59.4065         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,4)            -70.6835         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,26)            52.2618         -DE/DX =    0.0                 !
 ! D12   D(1,2,3,27)           169.5423         -DE/DX =    0.0                 !
 ! D13   D(24,2,3,4)           167.5004         -DE/DX =    0.0                 !
 ! D14   D(24,2,3,26)          -69.5543         -DE/DX =    0.0                 !
 ! D15   D(24,2,3,27)           47.7262         -DE/DX =    0.0                 !
 ! D16   D(25,2,3,4)            51.1663         -DE/DX =    0.0                 !
 ! D17   D(25,2,3,26)          174.1116         -DE/DX =    0.0                 !
 ! D18   D(25,2,3,27)          -68.6078         -DE/DX =    0.0                 !
 ! D19   D(2,3,4,5)            -15.8218         -DE/DX =    0.0                 !
 ! D20   D(2,3,4,6)            165.7558         -DE/DX =    0.0                 !
 ! D21   D(26,3,4,5)          -140.4768         -DE/DX =    0.0                 !
 ! D22   D(26,3,4,6)            41.1009         -DE/DX =    0.0                 !
 ! D23   D(27,3,4,5)           106.0711         -DE/DX =    0.0                 !
 ! D24   D(27,3,4,6)           -72.3513         -DE/DX =    0.0                 !
 ! D25   D(3,4,5,45)          -162.7032         -DE/DX =    0.0                 !
 ! D26   D(6,4,5,45)            15.5725         -DE/DX =    0.0                 !
 ! D27   D(3,4,6,46)           173.1253         -DE/DX =    0.0                 !
 ! D28   D(5,4,6,46)            -5.3225         -DE/DX =    0.0                 !
 ! D29   D(4,5,45,44)          -36.4503         -DE/DX =    0.0                 !
 ! D30   D(4,6,44,45)          -29.6829         -DE/DX =    0.0                 !
 ! D31   D(4,6,44,81)           95.9531         -DE/DX =    0.0                 !
 ! D32   D(28,7,8,9)           -56.6565         -DE/DX =    0.0                 !
 ! D33   D(28,7,8,31)           64.7344         -DE/DX =    0.0                 !
 ! D34   D(28,7,8,32)         -179.0669         -DE/DX =    0.0                 !
 ! D35   D(29,7,8,9)          -176.9026         -DE/DX =    0.0                 !
 ! D36   D(29,7,8,31)          -55.5118         -DE/DX =    0.0                 !
 ! D37   D(29,7,8,32)           60.687          -DE/DX =    0.0                 !
 ! D38   D(30,7,8,9)            63.5613         -DE/DX =    0.0                 !
 ! D39   D(30,7,8,31)         -175.0478         -DE/DX =    0.0                 !
 ! D40   D(30,7,8,32)          -58.849          -DE/DX =    0.0                 !
 ! D41   D(7,8,9,10)             4.2317         -DE/DX =    0.0                 !
 ! D42   D(7,8,9,11)          -178.1737         -DE/DX =    0.0                 !
 ! D43   D(31,8,9,10)         -117.0503         -DE/DX =    0.0                 !
 ! D44   D(31,8,9,11)           60.5443         -DE/DX =    0.0                 !
 ! D45   D(32,8,9,10)          126.4021         -DE/DX =    0.0                 !
 ! D46   D(32,8,9,11)          -56.0034         -DE/DX =    0.0                 !
 ! D47   D(8,9,10,13)          177.8096         -DE/DX =    0.0                 !
 ! D48   D(8,9,10,33)            1.4575         -DE/DX =    0.0                 !
 ! D49   D(11,9,10,13)          -0.1112         -DE/DX =    0.0                 !
 ! D50   D(11,9,10,33)        -176.4633         -DE/DX =    0.0                 !
 ! D51   D(8,9,11,12)         -177.71           -DE/DX =    0.0                 !
 ! D52   D(8,9,11,34)            1.1216         -DE/DX =    0.0                 !
 ! D53   D(10,9,11,12)           0.4254         -DE/DX =    0.0                 !
 ! D54   D(10,9,11,34)         179.2571         -DE/DX =    0.0                 !
 ! D55   D(9,10,13,12)          -0.248          -DE/DX =    0.0                 !
 ! D56   D(9,10,13,81)        -171.2982         -DE/DX =    0.0                 !
 ! D57   D(33,10,13,12)        176.4411         -DE/DX =    0.0                 !
 ! D58   D(33,10,13,81)          5.3909         -DE/DX =    0.0                 !
 ! D59   D(9,11,12,13)          -0.5994         -DE/DX =    0.0                 !
 ! D60   D(9,11,12,35)         177.3669         -DE/DX =    0.0                 !
 ! D61   D(34,11,12,13)       -179.4283         -DE/DX =    0.0                 !
 ! D62   D(34,11,12,35)         -1.462          -DE/DX =    0.0                 !
 ! D63   D(11,12,13,10)          0.518          -DE/DX =    0.0                 !
 ! D64   D(11,12,13,81)        170.5315         -DE/DX =    0.0                 !
 ! D65   D(35,12,13,10)       -177.4499         -DE/DX =    0.0                 !
 ! D66   D(35,12,13,81)         -7.4365         -DE/DX =    0.0                 !
 ! D67   D(10,13,81,20)       -123.7999         -DE/DX =    0.0                 !
 ! D68   D(10,13,81,44)         59.4514         -DE/DX =    0.0                 !
 ! D69   D(10,13,81,48)        153.6811         -DE/DX =    0.0                 !
 ! D70   D(10,13,81,72)        -35.1451         -DE/DX =    0.0                 !
 ! D71   D(12,13,81,20)         67.3828         -DE/DX =    0.0                 !
 ! D72   D(12,13,81,44)       -109.366          -DE/DX =    0.0                 !
 ! D73   D(12,13,81,48)        -15.1363         -DE/DX =    0.0                 !
 ! D74   D(12,13,81,72)        156.0375         -DE/DX =    0.0                 !
 ! D75   D(36,14,15,16)        -60.2942         -DE/DX =    0.0                 !
 ! D76   D(36,14,15,39)        177.6377         -DE/DX =    0.0                 !
 ! D77   D(36,14,15,40)         61.761          -DE/DX =    0.0                 !
 ! D78   D(37,14,15,16)         60.5318         -DE/DX =    0.0                 !
 ! D79   D(37,14,15,39)        -61.5362         -DE/DX =    0.0                 !
 ! D80   D(37,14,15,40)       -177.413          -DE/DX =    0.0                 !
 ! D81   D(38,14,15,16)       -179.962          -DE/DX =    0.0                 !
 ! D82   D(38,14,15,39)         57.97           -DE/DX =    0.0                 !
 ! D83   D(38,14,15,40)        -57.9068         -DE/DX =    0.0                 !
 ! D84   D(14,15,16,17)         -4.9997         -DE/DX =    0.0                 !
 ! D85   D(14,15,16,18)        175.3776         -DE/DX =    0.0                 !
 ! D86   D(39,15,16,17)        116.8509         -DE/DX =    0.0                 !
 ! D87   D(39,15,16,18)        -62.7719         -DE/DX =    0.0                 !
 ! D88   D(40,15,16,17)       -126.8877         -DE/DX =    0.0                 !
 ! D89   D(40,15,16,18)         53.4895         -DE/DX =    0.0                 !
 ! D90   D(15,16,17,20)       -179.7463         -DE/DX =    0.0                 !
 ! D91   D(15,16,17,41)         -0.5865         -DE/DX =    0.0                 !
 ! D92   D(18,16,17,20)         -0.0749         -DE/DX =    0.0                 !
 ! D93   D(18,16,17,41)        179.0849         -DE/DX =    0.0                 !
 ! D94   D(15,16,18,19)        179.6703         -DE/DX =    0.0                 !
 ! D95   D(15,16,18,42)          0.368          -DE/DX =    0.0                 !
 ! D96   D(17,16,18,19)         -0.0428         -DE/DX =    0.0                 !
 ! D97   D(17,16,18,42)       -179.3451         -DE/DX =    0.0                 !
 ! D98   D(16,17,20,19)          0.168          -DE/DX =    0.0                 !
 ! D99   D(16,17,20,81)        177.7648         -DE/DX =    0.0                 !
 ! D100  D(41,17,20,19)       -179.0692         -DE/DX =    0.0                 !
 ! D101  D(41,17,20,81)         -1.4724         -DE/DX =    0.0                 !
 ! D102  D(16,18,19,20)          0.1506         -DE/DX =    0.0                 !
 ! D103  D(16,18,19,43)       -179.1022         -DE/DX =    0.0                 !
 ! D104  D(42,18,19,20)        179.4511         -DE/DX =    0.0                 !
 ! D105  D(42,18,19,43)          0.1984         -DE/DX =    0.0                 !
 ! D106  D(18,19,20,17)         -0.1937         -DE/DX =    0.0                 !
 ! D107  D(18,19,20,81)       -177.7771         -DE/DX =    0.0                 !
 ! D108  D(43,19,20,17)        179.0613         -DE/DX =    0.0                 !
 ! D109  D(43,19,20,81)          1.4779         -DE/DX =    0.0                 !
 ! D110  D(17,20,81,13)         19.4365         -DE/DX =    0.0                 !
 ! D111  D(17,20,81,44)        179.8332         -DE/DX =    0.0                 !
 ! D112  D(17,20,81,48)        104.8054         -DE/DX =    0.0                 !
 ! D113  D(17,20,81,52)       -169.2605         -DE/DX =    0.0                 !
 ! D114  D(17,20,81,72)        -75.839          -DE/DX =    0.0                 !
 ! D115  D(19,20,81,13)       -163.4193         -DE/DX =    0.0                 !
 ! D116  D(19,20,81,44)         -3.0226         -DE/DX =    0.0                 !
 ! D117  D(19,20,81,48)        -78.0505         -DE/DX =    0.0                 !
 ! D118  D(19,20,81,52)          7.8837         -DE/DX =    0.0                 !
 ! D119  D(19,20,81,72)        101.3052         -DE/DX =    0.0                 !
 ! D120  D(46,44,45,5)          22.132          -DE/DX =    0.0                 !
 ! D121  D(81,44,45,5)        -105.5826         -DE/DX =    0.0                 !
 ! D122  D(45,44,81,13)         12.7675         -DE/DX =    0.0                 !
 ! D123  D(45,44,81,20)       -147.8621         -DE/DX =    0.0                 !
 ! D124  D(45,44,81,48)        -73.7479         -DE/DX =    0.0                 !
 ! D125  D(45,44,81,52)       -158.8921         -DE/DX =    0.0                 !
 ! D126  D(45,44,81,72)        108.3629         -DE/DX =    0.0                 !
 ! D127  D(46,44,81,13)       -110.0232         -DE/DX =    0.0                 !
 ! D128  D(46,44,81,20)         89.3473         -DE/DX =    0.0                 !
 ! D129  D(46,44,81,48)        163.4614         -DE/DX =    0.0                 !
 ! D130  D(46,44,81,52)         78.3172         -DE/DX =    0.0                 !
 ! D131  D(46,44,81,72)        -14.4278         -DE/DX =    0.0                 !
 ! D132  D(49,47,48,81)         50.4998         -DE/DX =    0.0                 !
 ! D133  D(62,47,48,81)       -130.1218         -DE/DX =    0.0                 !
 ! D134  D(48,47,49,50)          5.949          -DE/DX =    0.0                 !
 ! D135  D(48,47,49,56)       -178.3302         -DE/DX =    0.0                 !
 ! D136  D(62,47,49,50)       -173.4606         -DE/DX =    0.0                 !
 ! D137  D(62,47,49,56)          2.2602         -DE/DX =    0.0                 !
 ! D138  D(48,47,62,63)        -64.5053         -DE/DX =    0.0                 !
 ! D139  D(48,47,62,64)         52.4697         -DE/DX =    0.0                 !
 ! D140  D(48,47,62,65)        174.4379         -DE/DX =    0.0                 !
 ! D141  D(49,47,62,63)        114.9024         -DE/DX =    0.0                 !
 ! D142  D(49,47,62,64)       -128.1226         -DE/DX =    0.0                 !
 ! D143  D(49,47,62,65)         -6.1544         -DE/DX =    0.0                 !
 ! D144  D(47,48,81,13)        175.5395         -DE/DX =    0.0                 !
 ! D145  D(47,48,81,20)         76.3513         -DE/DX =    0.0                 !
 ! D146  D(47,48,81,44)        -94.2242         -DE/DX =    0.0                 !
 ! D147  D(47,48,81,52)        -13.1761         -DE/DX =    0.0                 !
 ! D148  D(47,49,50,51)        -92.8173         -DE/DX =    0.0                 !
 ! D149  D(47,49,50,54)         23.2277         -DE/DX =    0.0                 !
 ! D150  D(47,49,50,55)        142.0932         -DE/DX =    0.0                 !
 ! D151  D(56,49,50,51)         91.4539         -DE/DX =    0.0                 !
 ! D152  D(56,49,50,54)       -152.5011         -DE/DX =    0.0                 !
 ! D153  D(56,49,50,55)        -33.6355         -DE/DX =    0.0                 !
 ! D154  D(49,50,51,52)         42.6708         -DE/DX =    0.0                 !
 ! D155  D(49,50,51,53)       -140.2339         -DE/DX =    0.0                 !
 ! D156  D(54,50,51,52)        -76.0582         -DE/DX =    0.0                 !
 ! D157  D(54,50,51,53)        101.037          -DE/DX =    0.0                 !
 ! D158  D(55,50,51,52)        166.8335         -DE/DX =    0.0                 !
 ! D159  D(55,50,51,53)        -16.0713         -DE/DX =    0.0                 !
 ! D160  D(50,51,52,81)         54.5811         -DE/DX =    0.0                 !
 ! D161  D(53,51,52,81)       -122.31           -DE/DX =    0.0                 !
 ! D162  D(50,51,53,57)          1.594          -DE/DX =    0.0                 !
 ! D163  D(50,51,53,58)       -169.027          -DE/DX =    0.0                 !
 ! D164  D(52,51,53,57)        178.6356         -DE/DX =    0.0                 !
 ! D165  D(52,51,53,58)          8.0146         -DE/DX =    0.0                 !
 ! D166  D(51,52,81,20)       -146.7197         -DE/DX =    0.0                 !
 ! D167  D(51,52,81,44)         31.4267         -DE/DX =    0.0                 !
 ! D168  D(51,52,81,48)        -63.5154         -DE/DX =    0.0                 !
 ! D169  D(51,52,81,72)        125.5            -DE/DX =    0.0                 !
 ! D170  D(51,53,58,59)       -175.7588         -DE/DX =    0.0                 !
 ! D171  D(51,53,58,60)        -57.0215         -DE/DX =    0.0                 !
 ! D172  D(51,53,58,61)         64.6459         -DE/DX =    0.0                 !
 ! D173  D(57,53,58,59)         13.5633         -DE/DX =    0.0                 !
 ! D174  D(57,53,58,60)        132.3006         -DE/DX =    0.0                 !
 ! D175  D(57,53,58,61)       -106.032          -DE/DX =    0.0                 !
 ! D176  D(67,66,69,70)         61.2135         -DE/DX =    0.0                 !
 ! D177  D(67,66,69,71)        178.6074         -DE/DX =    0.0                 !
 ! D178  D(67,66,69,73)        -60.5108         -DE/DX =    0.0                 !
 ! D179  D(68,66,69,70)        -53.7678         -DE/DX =    0.0                 !
 ! D180  D(68,66,69,71)         63.6261         -DE/DX =    0.0                 !
 ! D181  D(68,66,69,73)       -175.4921         -DE/DX =    0.0                 !
 ! D182  D(77,66,69,70)       -174.7533         -DE/DX =    0.0                 !
 ! D183  D(77,66,69,71)        -57.3594         -DE/DX =    0.0                 !
 ! D184  D(77,66,69,73)         63.5223         -DE/DX =    0.0                 !
 ! D185  D(67,66,77,78)       -176.1656         -DE/DX =    0.0                 !
 ! D186  D(67,66,77,79)        -56.5093         -DE/DX =    0.0                 !
 ! D187  D(67,66,77,80)         63.8198         -DE/DX =    0.0                 !
 ! D188  D(68,66,77,78)        -60.773          -DE/DX =    0.0                 !
 ! D189  D(68,66,77,79)         58.8833         -DE/DX =    0.0                 !
 ! D190  D(68,66,77,80)        179.2124         -DE/DX =    0.0                 !
 ! D191  D(69,66,77,78)         59.3442         -DE/DX =    0.0                 !
 ! D192  D(69,66,77,79)        179.0005         -DE/DX =    0.0                 !
 ! D193  D(69,66,77,80)        -60.6704         -DE/DX =    0.0                 !
 ! D194  D(66,69,73,72)       -138.3433         -DE/DX =    0.0                 !
 ! D195  D(66,69,73,74)         42.9985         -DE/DX =    0.0                 !
 ! D196  D(70,69,73,72)         98.5029         -DE/DX =    0.0                 !
 ! D197  D(70,69,73,74)        -80.1553         -DE/DX =    0.0                 !
 ! D198  D(71,69,73,72)        -15.485          -DE/DX =    0.0                 !
 ! D199  D(71,69,73,74)        165.8568         -DE/DX =    0.0                 !
 ! D200  D(81,72,73,69)        178.1527         -DE/DX =    0.0                 !
 ! D201  D(81,72,73,74)         -3.2203         -DE/DX =    0.0                 !
 ! D202  D(73,72,81,13)       -174.9314         -DE/DX =    0.0                 !
 ! D203  D(73,72,81,20)        -76.4147         -DE/DX =    0.0                 !
 ! D204  D(73,72,81,44)         94.1294         -DE/DX =    0.0                 !
 ! D205  D(73,72,81,52)         12.4928         -DE/DX =    0.0                 !
 ! D206  D(69,73,74,75)         -0.8184         -DE/DX =    0.0                 !
 ! D207  D(69,73,74,76)        173.4149         -DE/DX =    0.0                 !
 ! D208  D(72,73,74,75)       -179.4753         -DE/DX =    0.0                 !
 ! D209  D(72,73,74,76)         -5.242          -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C23H44CuN7O6(1+,2)
 Framework group  C1[X(C23H44CuN7O6)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.936999    0.887107    1.046870
      2          6           0       -6.211065   -0.175436   -0.037950
      3          6           0       -5.152176   -1.294322   -0.078186
      4          6           0       -3.792524   -0.851583   -0.607996
      5          8           0       -3.597025    0.213846   -1.244281
      6          8           0       -2.804008   -1.745713   -0.353294
      7          6           0       -3.111952    3.768657   -2.619039
      8          6           0       -1.772297    3.846861   -3.383848
      9          6           0       -0.735859    2.916179   -2.814278
     10          6           0       -0.804936    1.974807   -1.800630
     11          7           0        0.579650    2.825394   -3.308266
     12          6           0        1.252297    1.852484   -2.608267
     13          7           0        0.435827    1.328686   -1.685324
     14          6           0        3.942698    4.319874    1.661608
     15          6           0        4.342294    2.973249    2.300044
     16          6           0        3.574040    1.805172    1.740639
     17          6           0        2.526423    1.716309    0.836985
     18          7           0        3.842790    0.475525    2.109461
     19          6           0        2.977183   -0.355609    1.440853
     20          7           0        2.171613    0.374158    0.661551
     21          1           0       -4.979344    1.389861    0.862955
     22          1           0       -5.908205    0.431928    2.047996
     23          1           0       -6.722874    1.652990    1.052821
     24          1           0       -7.195344   -0.632423    0.137449
     25          1           0       -6.250571    0.311689   -1.020282
     26          1           0       -5.004325   -1.741221    0.914267
     27          1           0       -5.488862   -2.113868   -0.731521
     28          1           0       -3.504789    2.745512   -2.604238
     29          1           0       -3.856114    4.417247   -3.095073
     30          1           0       -2.990895    4.097757   -1.579590
     31          1           0       -1.945259    3.596360   -4.441871
     32          1           0       -1.398101    4.882008   -3.365386
     33          1           0       -1.648975    1.683516   -1.196715
     34          1           0        0.960402    3.374727   -4.068322
     35          1           0        2.265261    1.536085   -2.795833
     36          1           0        4.125981    4.315988    0.580162
     37          1           0        2.881658    4.540269    1.830757
     38          1           0        4.528397    5.134910    2.100535
     39          1           0        4.184623    3.029441    3.387804
     40          1           0        5.420163    2.808440    2.150595
     41          1           0        2.005741    2.504182    0.321299
     42          1           0        4.551682    0.181286    2.769374
     43          1           0        2.942061   -1.427709    1.537465
     44          8           0       -0.653691   -1.264569   -1.484200
     45          1           0       -0.867520   -0.799140   -2.318156
     46          1           0       -1.854481   -1.502668   -0.825371
     47          6           0        3.356359   -1.957877   -1.873910
     48          8           0        2.586625   -0.969270   -2.038146
     49          7           0        2.865900   -3.218643   -1.628235
     50          6           0        1.436036   -3.519746   -1.667667
     51          6           0        0.725120   -3.412665   -0.313145
     52          8           0        0.967103   -2.441441    0.488099
     53          7           0       -0.200181   -4.359981   -0.055813
     54          1           0        0.933847   -2.771631   -2.293500
     55          1           0        1.288825   -4.511833   -2.110040
     56          1           0        3.519291   -3.977649   -1.477400
     57          1           0       -0.346546   -5.083967   -0.750639
     58          6           0       -1.149123   -4.301975    1.073605
     59          1           0       -1.729240   -5.228645    1.088070
     60          1           0       -0.604291   -4.216636    2.019743
     61          1           0       -1.828869   -3.451222    0.951439
     62          6           0        4.866434   -1.819358   -1.950968
     63          1           0        5.146760   -1.526991   -2.969634
     64          1           0        5.188848   -1.015862   -1.280563
     65          1           0        5.400432   -2.739855   -1.692660
     66          6           0       -1.752093    0.775947    4.605527
     67          1           0       -1.708048   -0.231218    5.049248
     68          1           0       -2.590678    1.280807    5.103252
     69          6           0       -2.079983    0.695669    3.094417
     70          1           0       -3.063454    0.224246    2.948507
     71          1           0       -2.145825    1.702083    2.668500
     72          8           0       -0.733012    0.366188    1.096656
     73          6           0       -1.079535   -0.071716    2.236739
     74          7           0       -0.587726   -1.251406    2.710101
     75          1           0       -0.866452   -1.608069    3.613409
     76          1           0        0.002213   -1.814812    2.093267
     77          6           0       -0.445899    1.540719    4.907363
     78          1           0       -0.503534    2.569775    4.529356
     79          1           0       -0.261261    1.589003    5.987610
     80          1           0        0.421040    1.057457    4.436940
     81         29           0        0.681618   -0.311279   -0.484194
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0988172      0.0753236      0.0711517

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.23258 -19.21806 -19.20331 -19.19096 -19.17734
 Alpha  occ. eigenvalues --  -19.17282 -14.49665 -14.47845 -14.47766 -14.47149
 Alpha  occ. eigenvalues --  -14.45168 -14.43386 -14.43343 -10.42215 -10.41390
 Alpha  occ. eigenvalues --  -10.39502 -10.37263 -10.36282 -10.34620 -10.34022
 Alpha  occ. eigenvalues --  -10.33906 -10.31727 -10.31094 -10.31083 -10.29574
 Alpha  occ. eigenvalues --  -10.29255 -10.28527 -10.27403 -10.27352 -10.27180
 Alpha  occ. eigenvalues --  -10.26473 -10.25059 -10.24641 -10.23649 -10.23249
 Alpha  occ. eigenvalues --  -10.22062  -4.49097  -3.03254  -2.99390  -2.96271
 Alpha  occ. eigenvalues --   -1.15461  -1.14456  -1.13481  -1.12781  -1.12599
 Alpha  occ. eigenvalues --   -1.11529  -1.04229  -1.04093  -1.03465  -1.01654
 Alpha  occ. eigenvalues --   -0.99412  -0.99335  -0.97387  -0.89519  -0.87554
 Alpha  occ. eigenvalues --   -0.87352  -0.87240  -0.84116  -0.83500  -0.83016
 Alpha  occ. eigenvalues --   -0.80677  -0.79100  -0.78702  -0.75856  -0.73962
 Alpha  occ. eigenvalues --   -0.73377  -0.71588  -0.71315  -0.70868  -0.70215
 Alpha  occ. eigenvalues --   -0.69952  -0.69097  -0.66833  -0.66753  -0.66467
 Alpha  occ. eigenvalues --   -0.64730  -0.64116  -0.63270  -0.62588  -0.61159
 Alpha  occ. eigenvalues --   -0.60863  -0.58740  -0.57784  -0.57006  -0.56365
 Alpha  occ. eigenvalues --   -0.56095  -0.55523  -0.55393  -0.54845  -0.54515
 Alpha  occ. eigenvalues --   -0.54299  -0.54214  -0.54034  -0.53368  -0.53256
 Alpha  occ. eigenvalues --   -0.52718  -0.52583  -0.52473  -0.51992  -0.51765
 Alpha  occ. eigenvalues --   -0.51553  -0.51249  -0.50807  -0.50571  -0.50095
 Alpha  occ. eigenvalues --   -0.49952  -0.49636  -0.49275  -0.49043  -0.48217
 Alpha  occ. eigenvalues --   -0.47522  -0.47019  -0.46701  -0.46581  -0.46321
 Alpha  occ. eigenvalues --   -0.46054  -0.45934  -0.45587  -0.45395  -0.44791
 Alpha  occ. eigenvalues --   -0.44363  -0.43920  -0.43745  -0.43688  -0.42829
 Alpha  occ. eigenvalues --   -0.42706  -0.42338  -0.41992  -0.41901  -0.41754
 Alpha  occ. eigenvalues --   -0.41363  -0.39980  -0.39675  -0.39185  -0.38929
 Alpha  occ. eigenvalues --   -0.38674  -0.38395  -0.37933  -0.37245  -0.36624
 Alpha  occ. eigenvalues --   -0.36024  -0.35629  -0.34658  -0.34066  -0.33668
 Alpha  occ. eigenvalues --   -0.33608  -0.33194  -0.31690  -0.30953
 Alpha virt. eigenvalues --   -0.11158  -0.10300  -0.09131  -0.08116  -0.07865
 Alpha virt. eigenvalues --   -0.06355  -0.05872  -0.05494  -0.04928  -0.04522
 Alpha virt. eigenvalues --   -0.03300  -0.02384  -0.01425  -0.01122  -0.00060
 Alpha virt. eigenvalues --    0.00485   0.02095   0.02661   0.03012   0.03474
 Alpha virt. eigenvalues --    0.04030   0.04478   0.04985   0.05338   0.05439
 Alpha virt. eigenvalues --    0.05997   0.06376   0.06664   0.06787   0.07051
 Alpha virt. eigenvalues --    0.07328   0.07485   0.07730   0.08554   0.08659
 Alpha virt. eigenvalues --    0.09222   0.09546   0.09710   0.10093   0.10195
 Alpha virt. eigenvalues --    0.10532   0.10794   0.10906   0.11224   0.11339
 Alpha virt. eigenvalues --    0.11520   0.11842   0.11851   0.12216   0.12471
 Alpha virt. eigenvalues --    0.12585   0.12975   0.13283   0.13457   0.13580
 Alpha virt. eigenvalues --    0.13654   0.13971   0.14243   0.14448   0.14522
 Alpha virt. eigenvalues --    0.14699   0.14960   0.15194   0.15518   0.15724
 Alpha virt. eigenvalues --    0.15748   0.16170   0.16326   0.16570   0.16670
 Alpha virt. eigenvalues --    0.17367   0.17515   0.18132   0.18209   0.18776
 Alpha virt. eigenvalues --    0.18970   0.19621   0.20055   0.20122   0.20285
 Alpha virt. eigenvalues --    0.20759   0.21194   0.21467   0.21563   0.21830
 Alpha virt. eigenvalues --    0.22029   0.22452   0.22524   0.23209   0.23409
 Alpha virt. eigenvalues --    0.23726   0.24122   0.24311   0.24905   0.25305
 Alpha virt. eigenvalues --    0.25689   0.25900   0.26034   0.26339   0.26741
 Alpha virt. eigenvalues --    0.26928   0.27310   0.27654   0.27809   0.27985
 Alpha virt. eigenvalues --    0.28234   0.28749   0.29610   0.29691   0.30252
 Alpha virt. eigenvalues --    0.30399   0.30795   0.31594   0.32045   0.32586
 Alpha virt. eigenvalues --    0.32815   0.33318   0.33712   0.34171   0.34811
 Alpha virt. eigenvalues --    0.34915   0.35315   0.35932   0.36591   0.36637
 Alpha virt. eigenvalues --    0.36955   0.37145   0.37659   0.37785   0.38264
 Alpha virt. eigenvalues --    0.38467   0.38945   0.39484   0.39712   0.40024
 Alpha virt. eigenvalues --    0.40671   0.40924   0.41303   0.41468   0.42159
 Alpha virt. eigenvalues --    0.42503   0.43041   0.43477   0.43703   0.43927
 Alpha virt. eigenvalues --    0.44503   0.45319   0.45858   0.46123   0.46930
 Alpha virt. eigenvalues --    0.47878   0.48387   0.48635   0.49589   0.50344
 Alpha virt. eigenvalues --    0.50611   0.51181   0.52053   0.52276   0.53175
 Alpha virt. eigenvalues --    0.53885   0.54615   0.55438   0.56278   0.56807
 Alpha virt. eigenvalues --    0.57496   0.59803   0.60622   0.62036   0.64956
 Alpha virt. eigenvalues --    0.65892   0.67255   0.67993   0.68742   0.69515
 Alpha virt. eigenvalues --    0.70091   0.71139   0.73000   0.74397   0.74914
 Alpha virt. eigenvalues --    0.75593   0.76243   0.76624   0.78435   0.79202
 Alpha virt. eigenvalues --    0.79541   0.79997   0.81040   0.82117   0.83490
 Alpha virt. eigenvalues --    0.83899   0.84711   0.85290   0.86542   0.88108
 Alpha virt. eigenvalues --    0.88480   0.90136   0.91041   0.92309   0.92861
 Alpha virt. eigenvalues --    0.93146   0.94676   0.95168   0.95320   0.96151
 Alpha virt. eigenvalues --    0.96902   0.97171   0.97349   0.98797   0.99252
 Alpha virt. eigenvalues --    0.99693   1.00076   1.00281   1.01043   1.01287
 Alpha virt. eigenvalues --    1.01848   1.02567   1.02955   1.03608   1.03868
 Alpha virt. eigenvalues --    1.04578   1.04936   1.05563   1.05764   1.06332
 Alpha virt. eigenvalues --    1.06551   1.06674   1.06809   1.07181   1.07721
 Alpha virt. eigenvalues --    1.08160   1.08323   1.08997   1.09321   1.09360
 Alpha virt. eigenvalues --    1.10181   1.10673   1.10726   1.11024   1.11616
 Alpha virt. eigenvalues --    1.12021   1.13210   1.13794   1.14582   1.15279
 Alpha virt. eigenvalues --    1.16538   1.17154   1.17674   1.18831   1.19575
 Alpha virt. eigenvalues --    1.21713   1.22623   1.22758   1.23846   1.24781
 Alpha virt. eigenvalues --    1.25825   1.26692   1.27701   1.28920   1.31436
 Alpha virt. eigenvalues --    1.32409   1.36809   1.37596   1.38092   1.40670
 Alpha virt. eigenvalues --    1.41885   1.44403   1.46921   1.47835   1.49582
 Alpha virt. eigenvalues --    1.51429   1.54490   1.55807   1.57092   1.62178
 Alpha virt. eigenvalues --    1.64764   1.70346   1.71757   1.78972   1.88108
 Alpha virt. eigenvalues --    1.92450   1.97418   2.01667   2.06871   9.69427
  Beta  occ. eigenvalues --  -19.23194 -19.21796 -19.20273 -19.19089 -19.17349
  Beta  occ. eigenvalues --  -19.17282 -14.49660 -14.47839 -14.47747 -14.47148
  Beta  occ. eigenvalues --  -14.44995 -14.43386 -14.43103 -10.42213 -10.41391
  Beta  occ. eigenvalues --  -10.39505 -10.37263 -10.36281 -10.34624 -10.34022
  Beta  occ. eigenvalues --  -10.33901 -10.31720 -10.31099 -10.31084 -10.29573
  Beta  occ. eigenvalues --  -10.29254 -10.28529 -10.27399 -10.27351 -10.27180
  Beta  occ. eigenvalues --  -10.26473 -10.25059 -10.24641 -10.23649 -10.23249
  Beta  occ. eigenvalues --  -10.22062  -4.44494  -2.95087  -2.94947  -2.94395
  Beta  occ. eigenvalues --   -1.15387  -1.14423  -1.13408  -1.12721  -1.12565
  Beta  occ. eigenvalues --   -1.11434  -1.04102  -1.04036  -1.03457  -1.00881
  Beta  occ. eigenvalues --   -0.99349  -0.99228  -0.97180  -0.89510  -0.87548
  Beta  occ. eigenvalues --   -0.87337  -0.87234  -0.84114  -0.83495  -0.82996
  Beta  occ. eigenvalues --   -0.80650  -0.79096  -0.78693  -0.75852  -0.73942
  Beta  occ. eigenvalues --   -0.73240  -0.71535  -0.71163  -0.70844  -0.70195
  Beta  occ. eigenvalues --   -0.69941  -0.69084  -0.66817  -0.66736  -0.66461
  Beta  occ. eigenvalues --   -0.64676  -0.64107  -0.63258  -0.62521  -0.61120
  Beta  occ. eigenvalues --   -0.60852  -0.58698  -0.57751  -0.56819  -0.56296
  Beta  occ. eigenvalues --   -0.55955  -0.55440  -0.55100  -0.54629  -0.54340
  Beta  occ. eigenvalues --   -0.54178  -0.54080  -0.53772  -0.53321  -0.52720
  Beta  occ. eigenvalues --   -0.52614  -0.52408  -0.52124  -0.51666  -0.51604
  Beta  occ. eigenvalues --   -0.51320  -0.50800  -0.50665  -0.50148  -0.49931
  Beta  occ. eigenvalues --   -0.49674  -0.49599  -0.48973  -0.48231  -0.47365
  Beta  occ. eigenvalues --   -0.47059  -0.46629  -0.46558  -0.46376  -0.46120
  Beta  occ. eigenvalues --   -0.45952  -0.45199  -0.44869  -0.44622  -0.44385
  Beta  occ. eigenvalues --   -0.43700  -0.43615  -0.43272  -0.42937  -0.42180
  Beta  occ. eigenvalues --   -0.42008  -0.41962  -0.41841  -0.41600  -0.41424
  Beta  occ. eigenvalues --   -0.39713  -0.39450  -0.39252  -0.38846  -0.38430
  Beta  occ. eigenvalues --   -0.38268  -0.38114  -0.37426  -0.36515  -0.36326
  Beta  occ. eigenvalues --   -0.35777  -0.35421  -0.34133  -0.33820  -0.33457
  Beta  occ. eigenvalues --   -0.33137  -0.31683  -0.30941
  Beta virt. eigenvalues --   -0.18735  -0.10912  -0.10259  -0.09099  -0.08043
  Beta virt. eigenvalues --   -0.07840  -0.06348  -0.05834  -0.05478  -0.04896
  Beta virt. eigenvalues --   -0.04510  -0.03227  -0.02325  -0.01373  -0.01095
  Beta virt. eigenvalues --   -0.00032   0.00527   0.02105   0.02699   0.03031
  Beta virt. eigenvalues --    0.03480   0.04057   0.04489   0.05005   0.05353
  Beta virt. eigenvalues --    0.05521   0.06008   0.06424   0.06677   0.06803
  Beta virt. eigenvalues --    0.07101   0.07337   0.07492   0.07744   0.08571
  Beta virt. eigenvalues --    0.08697   0.09259   0.09576   0.09724   0.10099
  Beta virt. eigenvalues --    0.10216   0.10575   0.10812   0.10943   0.11240
  Beta virt. eigenvalues --    0.11358   0.11575   0.11851   0.11858   0.12226
  Beta virt. eigenvalues --    0.12481   0.12599   0.12987   0.13302   0.13466
  Beta virt. eigenvalues --    0.13623   0.13690   0.14012   0.14270   0.14491
  Beta virt. eigenvalues --    0.14538   0.14712   0.14979   0.15207   0.15532
  Beta virt. eigenvalues --    0.15752   0.15760   0.16196   0.16356   0.16585
  Beta virt. eigenvalues --    0.16691   0.17390   0.17528   0.18154   0.18221
  Beta virt. eigenvalues --    0.18810   0.19000   0.19647   0.20076   0.20142
  Beta virt. eigenvalues --    0.20314   0.20790   0.21208   0.21499   0.21592
  Beta virt. eigenvalues --    0.21880   0.22057   0.22469   0.22541   0.23221
  Beta virt. eigenvalues --    0.23429   0.23738   0.24134   0.24325   0.24934
  Beta virt. eigenvalues --    0.25323   0.25705   0.25919   0.26045   0.26353
  Beta virt. eigenvalues --    0.26767   0.26947   0.27368   0.27683   0.27825
  Beta virt. eigenvalues --    0.27990   0.28240   0.28783   0.29645   0.29728
  Beta virt. eigenvalues --    0.30272   0.30422   0.30817   0.31624   0.32054
  Beta virt. eigenvalues --    0.32611   0.32852   0.33370   0.33734   0.34201
  Beta virt. eigenvalues --    0.34834   0.34975   0.35338   0.35953   0.36634
  Beta virt. eigenvalues --    0.36670   0.36985   0.37178   0.37687   0.37822
  Beta virt. eigenvalues --    0.38289   0.38500   0.39008   0.39501   0.39734
  Beta virt. eigenvalues --    0.40062   0.40712   0.40981   0.41367   0.41534
  Beta virt. eigenvalues --    0.42184   0.42521   0.43079   0.43492   0.43739
  Beta virt. eigenvalues --    0.43946   0.44523   0.45344   0.45904   0.46176
  Beta virt. eigenvalues --    0.46945   0.47919   0.48428   0.48650   0.49648
  Beta virt. eigenvalues --    0.50394   0.50624   0.51206   0.52088   0.52303
  Beta virt. eigenvalues --    0.53186   0.53909   0.54647   0.55503   0.56303
  Beta virt. eigenvalues --    0.56834   0.57533   0.59843   0.60670   0.62074
  Beta virt. eigenvalues --    0.65023   0.65932   0.67299   0.68054   0.68778
  Beta virt. eigenvalues --    0.69719   0.70145   0.71188   0.73035   0.74440
  Beta virt. eigenvalues --    0.74935   0.75658   0.76296   0.76712   0.78500
  Beta virt. eigenvalues --    0.79301   0.79602   0.80034   0.81143   0.82280
  Beta virt. eigenvalues --    0.83570   0.83976   0.84780   0.85400   0.86642
  Beta virt. eigenvalues --    0.88167   0.88547   0.90249   0.91129   0.92366
  Beta virt. eigenvalues --    0.92956   0.93187   0.94731   0.95243   0.95443
  Beta virt. eigenvalues --    0.96192   0.96946   0.97214   0.97382   0.98938
  Beta virt. eigenvalues --    0.99294   0.99734   1.00119   1.00326   1.01092
  Beta virt. eigenvalues --    1.01326   1.01860   1.02587   1.02972   1.03633
  Beta virt. eigenvalues --    1.03937   1.04636   1.05008   1.05575   1.05792
  Beta virt. eigenvalues --    1.06362   1.06598   1.06713   1.06869   1.07229
  Beta virt. eigenvalues --    1.07843   1.08244   1.08431   1.09011   1.09341
  Beta virt. eigenvalues --    1.09587   1.10197   1.10689   1.10745   1.11109
  Beta virt. eigenvalues --    1.11647   1.12059   1.13260   1.14053   1.14652
  Beta virt. eigenvalues --    1.15312   1.16584   1.17205   1.17714   1.18863
  Beta virt. eigenvalues --    1.19599   1.21739   1.22741   1.22834   1.24040
  Beta virt. eigenvalues --    1.25196   1.25877   1.26725   1.27800   1.29730
  Beta virt. eigenvalues --    1.31769   1.32454   1.36820   1.37685   1.38121
  Beta virt. eigenvalues --    1.40720   1.41947   1.44471   1.46938   1.47879
  Beta virt. eigenvalues --    1.49622   1.51439   1.54627   1.55877   1.57125
  Beta virt. eigenvalues --    1.62217   1.64816   1.70508   1.71948   1.79253
  Beta virt. eigenvalues --    1.88128   1.92495   1.97509   2.01730   2.07061
  Beta virt. eigenvalues --    9.69143
          Condensed to atoms (all electrons):
          Atomic-Atomic Spin Densities.
 Mulliken charges and spin densities:
               1          2
     1  C   -0.648198   0.000001
     2  C   -0.297683   0.000029
     3  C   -0.418390   0.000095
     4  C    0.248905   0.000095
     5  O   -0.340526   0.000010
     6  O   -0.520244   0.002275
     7  C   -0.625076   0.000040
     8  C   -0.421958   0.000387
     9  C    0.308878   0.003471
    10  C   -0.279620  -0.003386
    11  N   -0.399353   0.001076
    12  C   -0.108706  -0.007216
    13  N   -0.232207   0.083883
    14  C   -0.617753   0.000028
    15  C   -0.425306   0.000223
    16  C    0.314524   0.002572
    17  C   -0.264468  -0.003311
    18  N   -0.398397   0.001005
    19  C   -0.100356  -0.005242
    20  N   -0.203313   0.068608
    21  H    0.219738   0.000002
    22  H    0.176407   0.000001
    23  H    0.206862  -0.000001
    24  H    0.183360   0.000009
    25  H    0.205218  -0.000002
    26  H    0.201474   0.000002
    27  H    0.226246   0.000034
    28  H    0.247537   0.000002
    29  H    0.208404  -0.000003
    30  H    0.202253   0.000008
    31  H    0.217191   0.000179
    32  H    0.209367   0.000128
    33  H    0.341243   0.000731
    34  H    0.329960   0.001339
    35  H    0.288736   0.001081
    36  H    0.207044  -0.000003
    37  H    0.211236   0.000000
    38  H    0.222418  -0.000002
    39  H    0.223424   0.000084
    40  H    0.214805   0.000110
    41  H    0.278606   0.000855
    42  H    0.333719   0.001259
    43  H    0.292085   0.000807
    44  O   -0.774787   0.145436
    45  H    0.379034  -0.003870
    46  H    0.453062  -0.002493
    47  C    0.368383  -0.000489
    48  O   -0.305784   0.002845
    49  N   -0.362123   0.000329
    50  C   -0.457456  -0.000244
    51  C    0.467806  -0.000461
    52  O   -0.398155   0.013816
    53  N   -0.353414   0.007967
    54  H    0.328803  -0.000482
    55  H    0.216611  -0.000124
    56  H    0.315029  -0.000023
    57  H    0.324295  -0.000010
    58  C   -0.578627  -0.000711
    59  H    0.217818   0.000029
    60  H    0.217520   0.000373
    61  H    0.316512   0.000458
    62  C   -0.720019   0.000219
    63  H    0.258763  -0.000013
    64  H    0.249336   0.000004
    65  H    0.211277   0.000049
    66  C   -0.328054   0.000152
    67  H    0.163764  -0.000008
    68  H    0.214142   0.000112
    69  C   -0.423250   0.001646
    70  H    0.236167  -0.000060
    71  H    0.229337  -0.000090
    72  O   -0.330518   0.016871
    73  C    0.405083  -0.002993
    74  N   -0.658554   0.000094
    75  H    0.310458  -0.000156
    76  H    0.409409  -0.000178
    77  C   -0.622776  -0.000011
    78  H    0.206353  -0.000001
    79  H    0.211593   0.000000
    80  H    0.197248   0.000011
    81  Cu   0.387629   0.670742
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.045191   0.000004
     2  C    0.090895   0.000035
     3  C    0.009330   0.000132
     4  C    0.248905   0.000095
     5  O   -0.340526   0.000010
     6  O   -0.067181  -0.000218
     7  C    0.033118   0.000046
     8  C    0.004600   0.000694
     9  C    0.308878   0.003471
    10  C    0.061623  -0.002655
    11  N   -0.069393   0.002415
    12  C    0.180030  -0.006135
    13  N   -0.232207   0.083883
    14  C    0.022945   0.000024
    15  C    0.012923   0.000417
    16  C    0.314524   0.002572
    17  C    0.014137  -0.002455
    18  N   -0.064678   0.002264
    19  C    0.191728  -0.004434
    20  N   -0.203313   0.068608
    44  O   -0.395754   0.141566
    47  C    0.368383  -0.000489
    48  O   -0.305784   0.002845
    49  N   -0.047093   0.000306
    50  C    0.087958  -0.000849
    51  C    0.467806  -0.000461
    52  O   -0.398155   0.013816
    53  N   -0.029119   0.007957
    58  C    0.173223   0.000149
    62  C   -0.000643   0.000258
    66  C    0.049853   0.000256
    69  C    0.042254   0.001496
    72  O   -0.330518   0.016871
    73  C    0.405083  -0.002993
    74  N    0.061313  -0.000240
    77  C   -0.007581  -0.000001
    81  Cu   0.387629   0.670742
 Electronic spatial extent (au):  <R**2>=          19421.7836
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             10.6299    Y=             -4.1428    Z=              1.6975  Tot=             11.5342
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -162.7675   YY=           -148.2035   ZZ=           -171.1067
   XY=             -1.7715   XZ=             -3.7533   YZ=             -7.1204
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -2.0750   YY=             12.4891   ZZ=            -10.4141
   XY=             -1.7715   XZ=             -3.7533   YZ=             -7.1204
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            224.8588  YYY=           -186.9302  ZZZ=            -16.4666  XYY=             76.9759
  XXY=            -46.9461  XXZ=             51.5959  XZZ=             56.5106  YZZ=             48.9419
  YYZ=           -100.2717  XYZ=             47.7980
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=         -10124.4592 YYYY=          -5873.5941 ZZZZ=          -5649.5552 XXXY=            -48.9837
 XXXZ=            140.3112 YYYX=            -24.4087 YYYZ=              7.1009 ZZZX=            -75.7568
 ZZZY=           -299.3869 XXYY=          -2695.3994 XXZZ=          -2611.7468 YYZZ=          -1826.9879
 XXYZ=            173.9771 YYXZ=            -46.1494 ZZXY=             29.0590
 N-N= 5.106121008964D+03 E-N=-1.471809613009D+04  KE= 1.854304057438D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00000       0.00493       0.00176       0.00165
     2  C(13)              0.00000       0.00260       0.00093       0.00087
     3  C(13)              0.00008       0.09019       0.03218       0.03008
     4  C(13)             -0.00005      -0.06175      -0.02203      -0.02060
     5  O(17)             -0.00002       0.01354       0.00483       0.00452
     6  O(17)              0.00088      -0.53475      -0.19081      -0.17837
     7  C(13)              0.00005       0.05634       0.02011       0.01879
     8  C(13)              0.00024       0.26917       0.09605       0.08978
     9  C(13)              0.00291       3.26720       1.16582       1.08982
    10  C(13)             -0.00016      -0.17755      -0.06335      -0.05922
    11  N(14)              0.00613       1.97954       0.70635       0.66030
    12  C(13)              0.00377       4.23941       1.51273       1.41412
    13  N(14)              0.12876      41.60412      14.84538      13.87764
    14  C(13)              0.00004       0.04906       0.01751       0.01636
    15  C(13)              0.00014       0.15471       0.05521       0.05161
    16  C(13)              0.00210       2.35670       0.84093       0.78611
    17  C(13)             -0.00094      -1.05733      -0.37728      -0.35269
    18  N(14)              0.00569       1.83727       0.65558       0.61285
    19  C(13)              0.00529       5.94781       2.12233       1.98397
    20  N(14)              0.09495      30.67744      10.94647      10.23289
    21  H(1)               0.00000       0.00024       0.00008       0.00008
    22  H(1)               0.00000      -0.00043      -0.00015      -0.00014
    23  H(1)               0.00000      -0.00087      -0.00031      -0.00029
    24  H(1)               0.00001       0.02663       0.00950       0.00888
    25  H(1)               0.00000      -0.00264      -0.00094      -0.00088
    26  H(1)               0.00001       0.03353       0.01196       0.01118
    27  H(1)               0.00001       0.03927       0.01401       0.01310
    28  H(1)               0.00000       0.00071       0.00025       0.00024
    29  H(1)               0.00000      -0.00210      -0.00075      -0.00070
    30  H(1)               0.00000       0.00774       0.00276       0.00258
    31  H(1)               0.00008       0.34302       0.12240       0.11442
    32  H(1)               0.00005       0.23744       0.08473       0.07920
    33  H(1)               0.00027       1.20893       0.43138       0.40326
    34  H(1)               0.00042       1.89968       0.67785       0.63367
    35  H(1)               0.00035       1.58500       0.56557       0.52870
    36  H(1)               0.00000      -0.00229      -0.00082      -0.00076
    37  H(1)               0.00000       0.00285       0.00102       0.00095
    38  H(1)               0.00000      -0.00201      -0.00072      -0.00067
    39  H(1)               0.00004       0.16647       0.05940       0.05553
    40  H(1)               0.00005       0.21986       0.07845       0.07334
    41  H(1)               0.00032       1.41974       0.50660       0.47357
    42  H(1)               0.00040       1.79729       0.64132       0.59951
    43  H(1)               0.00035       1.54339       0.55072       0.51482
    44  O(17)              0.06839     -41.45837     -14.79338     -13.82902
    45  H(1)              -0.00208      -9.30323      -3.31962      -3.10322
    46  H(1)              -0.00048      -2.14893      -0.76679      -0.71680
    47  C(13)             -0.00022      -0.24830      -0.08860      -0.08282
    48  O(17)              0.00293      -1.77604      -0.63373      -0.59242
    49  N(14)             -0.00030      -0.09539      -0.03404      -0.03182
    50  C(13)             -0.00018      -0.20339      -0.07257      -0.06784
    51  C(13)              0.00016       0.17655       0.06300       0.05889
    52  O(17)              0.03046     -18.46174      -6.58761      -6.15817
    53  N(14)              0.00298       0.96359       0.34383       0.32142
    54  H(1)               0.00006       0.28958       0.10333       0.09659
    55  H(1)              -0.00004      -0.18419      -0.06572      -0.06144
    56  H(1)              -0.00001      -0.04388      -0.01566      -0.01464
    57  H(1)               0.00000       0.01369       0.00488       0.00457
    58  C(13)             -0.00029      -0.32789      -0.11700      -0.10937
    59  H(1)               0.00001       0.03764       0.01343       0.01255
    60  H(1)               0.00013       0.56889       0.20299       0.18976
    61  H(1)               0.00020       0.90933       0.32447       0.30332
    62  C(13)              0.00026       0.29175       0.10410       0.09732
    63  H(1)               0.00000      -0.00573      -0.00205      -0.00191
    64  H(1)               0.00000       0.01740       0.00621       0.00580
    65  H(1)               0.00002       0.06950       0.02480       0.02318
    66  C(13)              0.00003       0.03346       0.01194       0.01116
    67  H(1)               0.00000      -0.01134      -0.00404      -0.00378
    68  H(1)               0.00005       0.23332       0.08325       0.07783
    69  C(13)              0.00119       1.33594       0.47670       0.44562
    70  H(1)              -0.00002      -0.10359      -0.03696      -0.03455
    71  H(1)              -0.00001      -0.06289      -0.02244      -0.02098
    72  O(17)              0.01468      -8.90101      -3.17610      -2.96906
    73  C(13)             -0.00113      -1.26797      -0.45244      -0.42295
    74  N(14)             -0.00050      -0.15996      -0.05708      -0.05336
    75  H(1)              -0.00004      -0.18775      -0.06699      -0.06263
    76  H(1)               0.00002       0.10521       0.03754       0.03510
    77  C(13)              0.00001       0.00745       0.00266       0.00248
    78  H(1)               0.00000       0.00009       0.00003       0.00003
    79  H(1)               0.00000       0.00726       0.00259       0.00242
    80  H(1)               0.00000       0.01275       0.00455       0.00425
    81  Cu(63)             0.00000       0.00000       0.00000       0.00000
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000760     -0.000394     -0.000366
     2   Atom        0.000938     -0.000462     -0.000475
     3   Atom        0.001673     -0.000830     -0.000844
     4   Atom        0.003581     -0.001869     -0.001712
     5   Atom        0.003456     -0.001393     -0.002063
     6   Atom        0.005128     -0.007895      0.002768
     7   Atom        0.000250      0.000252     -0.000502
     8   Atom       -0.000489      0.000711     -0.000222
     9   Atom       -0.003159      0.002136      0.001022
    10   Atom        0.004996      0.000583     -0.005579
    11   Atom       -0.001789     -0.000995      0.002784
    12   Atom       -0.000309     -0.004410      0.004720
    13   Atom       -0.088606      0.079844      0.008762
    14   Atom       -0.000127      0.000555     -0.000428
    15   Atom        0.000249      0.000054     -0.000303
    16   Atom        0.001479     -0.001575      0.000096
    17   Atom       -0.001683      0.006085     -0.004401
    18   Atom        0.001616     -0.000761     -0.000855
    19   Atom        0.001692     -0.000243     -0.001449
    20   Atom        0.044502     -0.053694      0.009192
    21   Atom        0.000999     -0.000471     -0.000528
    22   Atom        0.000621     -0.000392     -0.000228
    23   Atom        0.000508     -0.000242     -0.000266
    24   Atom        0.000610     -0.000307     -0.000303
    25   Atom        0.000879     -0.000426     -0.000453
    26   Atom        0.001120     -0.000619     -0.000502
    27   Atom        0.001103     -0.000490     -0.000613
    28   Atom        0.000632     -0.000042     -0.000590
    29   Atom        0.000136      0.000161     -0.000297
    30   Atom        0.000163      0.000530     -0.000694
    31   Atom       -0.000334      0.000143      0.000190
    32   Atom       -0.000444      0.000763     -0.000319
    33   Atom        0.003454      0.000806     -0.004260
    34   Atom       -0.001002      0.000455      0.000547
    35   Atom       -0.000385     -0.001071      0.001456
    36   Atom        0.000011      0.000622     -0.000633
    37   Atom       -0.000431      0.000811     -0.000380
    38   Atom       -0.000064      0.000312     -0.000247
    39   Atom       -0.000068     -0.000077      0.000145
    40   Atom        0.000471     -0.000154     -0.000317
    41   Atom       -0.002285      0.005443     -0.003158
    42   Atom        0.000793     -0.001001      0.000209
    43   Atom        0.001590     -0.001879      0.000289
    44   Atom        0.000456      0.153578     -0.154034
    45   Atom       -0.010832     -0.008121      0.018953
    46   Atom        0.013442     -0.008498     -0.004944
    47   Atom        0.002482     -0.001149     -0.001334
    48   Atom        0.013133     -0.012027     -0.001106
    49   Atom        0.000560      0.001606     -0.002166
    50   Atom       -0.001860      0.004188     -0.002328
    51   Atom       -0.004723      0.006184     -0.001461
    52   Atom       -0.045677      0.055845     -0.010168
    53   Atom        0.006236     -0.002255     -0.003981
    54   Atom       -0.003181      0.003673     -0.000492
    55   Atom       -0.001255      0.002192     -0.000938
    56   Atom        0.000244      0.000877     -0.001121
    57   Atom       -0.001689      0.002806     -0.001118
    58   Atom       -0.000714      0.001500     -0.000786
    59   Atom       -0.000337      0.000890     -0.000552
    60   Atom       -0.001069      0.001005      0.000064
    61   Atom       -0.000046      0.000899     -0.000853
    62   Atom        0.002149     -0.001079     -0.001070
    63   Atom        0.001099     -0.000791     -0.000308
    64   Atom        0.002410     -0.001215     -0.001196
    65   Atom        0.001056     -0.000325     -0.000731
    66   Atom       -0.000508     -0.000807      0.001316
    67   Atom       -0.000374     -0.000623      0.000998
    68   Atom       -0.000145     -0.000408      0.000553
    69   Atom        0.000504     -0.002021      0.001517
    70   Atom        0.000672     -0.001055      0.000383
    71   Atom       -0.000037     -0.000410      0.000448
    72   Atom        0.010140      0.004785     -0.014925
    73   Atom       -0.001907     -0.004031      0.005938
    74   Atom       -0.002107     -0.001400      0.003507
    75   Atom       -0.000967     -0.001043      0.002010
    76   Atom       -0.003763     -0.001403      0.005167
    77   Atom       -0.000598     -0.000512      0.001110
    78   Atom       -0.000581     -0.000202      0.000783
    79   Atom       -0.000409     -0.000347      0.000757
    80   Atom       -0.000966     -0.000830      0.001796
    81   Atom        0.464125     -0.172644     -0.291481
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000246     -0.000319      0.000073
     2   Atom       -0.000099     -0.000135      0.000013
     3   Atom        0.000349     -0.000236     -0.000020
     4   Atom        0.000235      0.000117      0.000055
     5   Atom       -0.000655      0.001015     -0.000195
     6   Atom        0.001889     -0.009833     -0.000026
     7   Atom       -0.000943      0.000371     -0.000504
     8   Atom       -0.001304      0.000967     -0.001556
     9   Atom       -0.001529      0.002000     -0.003757
    10   Atom       -0.009532      0.004255     -0.007388
    11   Atom       -0.003219      0.002004     -0.009735
    12   Atom        0.000609     -0.010601     -0.012812
    13   Atom       -0.037067      0.038956     -0.117685
    14   Atom        0.000765      0.000395      0.000484
    15   Atom        0.001215      0.001058      0.000912
    16   Atom        0.002354      0.002371      0.001986
    17   Atom        0.006425      0.005714      0.004257
    18   Atom        0.003659      0.008129      0.002622
    19   Atom       -0.003635      0.014907     -0.005065
    20   Atom        0.050274      0.082220      0.042480
    21   Atom       -0.000531     -0.000443      0.000157
    22   Atom       -0.000133     -0.000428      0.000065
    23   Atom       -0.000232     -0.000192      0.000058
    24   Atom        0.000019     -0.000102      0.000000
    25   Atom       -0.000162      0.000062     -0.000007
    26   Atom        0.000415     -0.000574     -0.000127
    27   Atom        0.000449     -0.000013      0.000017
    28   Atom       -0.001049      0.000666     -0.000507
    29   Atom       -0.000581      0.000291     -0.000308
    30   Atom       -0.001077      0.000187     -0.000247
    31   Atom       -0.000560      0.000605     -0.000806
    32   Atom       -0.000508      0.000303     -0.000693
    33   Atom       -0.005838      0.001368     -0.001315
    34   Atom        0.000244     -0.000304     -0.001867
    35   Atom        0.002820     -0.004253     -0.003792
    36   Atom        0.000983      0.000244      0.000273
    37   Atom        0.000655      0.000344      0.000722
    38   Atom        0.000486      0.000236      0.000324
    39   Atom        0.000566      0.000642      0.000650
    40   Atom        0.000695      0.000565      0.000380
    41   Atom        0.004103      0.001585      0.002559
    42   Atom        0.000167      0.001803      0.000106
    43   Atom       -0.002999      0.005280     -0.002879
    44   Atom        0.353118      0.193939      0.236664
    45   Atom        0.003191      0.020045     -0.010964
    46   Atom        0.007201     -0.007334      0.000508
    47   Atom       -0.003439     -0.002287      0.001598
    48   Atom       -0.001430     -0.017804      0.002302
    49   Atom       -0.002294     -0.000260      0.001984
    50   Atom       -0.002528     -0.000720      0.002846
    51   Atom       -0.000139      0.003332     -0.000696
    52   Atom        0.008834     -0.005737     -0.060013
    53   Atom       -0.008111      0.012430     -0.006875
    54   Atom       -0.002433     -0.001467      0.006249
    55   Atom       -0.000870     -0.000331      0.001440
    56   Atom       -0.001748     -0.000472      0.000598
    57   Atom        0.000513      0.000423      0.000956
    58   Atom        0.001309     -0.000692     -0.001389
    59   Atom        0.000901     -0.000402     -0.000746
    60   Atom        0.000802     -0.000639     -0.001663
    61   Atom        0.002154     -0.001266     -0.001604
    62   Atom       -0.001059     -0.000941      0.000390
    63   Atom       -0.000532     -0.001123      0.000290
    64   Atom       -0.000615     -0.000683      0.000160
    65   Atom       -0.000956     -0.000470      0.000241
    66   Atom       -0.000160     -0.000861      0.000422
    67   Atom       -0.000014     -0.000658      0.000006
    68   Atom       -0.000178     -0.000575      0.000299
    69   Atom       -0.001188     -0.003456      0.001325
    70   Atom       -0.000129     -0.001516      0.000292
    71   Atom       -0.001126     -0.001632      0.001163
    72   Atom       -0.048163     -0.037819      0.038422
    73   Atom       -0.000872     -0.006363     -0.000805
    74   Atom       -0.001385     -0.002970     -0.002609
    75   Atom        0.000329     -0.001230     -0.001025
    76   Atom        0.001277     -0.002481     -0.004937
    77   Atom       -0.000103     -0.000363      0.000620
    78   Atom       -0.000179     -0.000331      0.000839
    79   Atom       -0.000044     -0.000162      0.000352
    80   Atom       -0.000034     -0.000158      0.000771
    81   Atom        1.780176      2.579674      0.193107
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0005    -0.061    -0.022    -0.020  0.0926 -0.5863  0.8048
     1 C(13)  Bbb    -0.0004    -0.059    -0.021    -0.020  0.3043  0.7862  0.5378
              Bcc     0.0009     0.120     0.043     0.040  0.9481 -0.1951 -0.2512
 
              Baa    -0.0005    -0.066    -0.023    -0.022  0.0803 -0.1805  0.9803
     2 C(13)  Bbb    -0.0005    -0.063    -0.022    -0.021  0.0854  0.9811  0.1737
              Bcc     0.0010     0.128     0.046     0.043  0.9931 -0.0698 -0.0942
 
              Baa    -0.0009    -0.119    -0.042    -0.040 -0.1624  0.8333 -0.5285
     3 C(13)  Bbb    -0.0009    -0.115    -0.041    -0.038  0.0049  0.5363  0.8440
              Bcc     0.0017     0.234     0.083     0.078  0.9867  0.1344 -0.0912
 
              Baa    -0.0019    -0.254    -0.091    -0.085 -0.0356  0.9627 -0.2682
     4 C(13)  Bbb    -0.0017    -0.228    -0.081    -0.076 -0.0331  0.2671  0.9631
              Bcc     0.0036     0.482     0.172     0.161  0.9988  0.0432  0.0224
 
              Baa    -0.0023     0.163     0.058     0.054 -0.1633  0.0985  0.9817
     5 O(17)  Bbb    -0.0015     0.107     0.038     0.036  0.1464  0.9864 -0.0746
              Bcc     0.0037    -0.270    -0.096    -0.090  0.9757 -0.1315  0.1755
 
              Baa    -0.0086     0.620     0.221     0.207 -0.3259  0.9028 -0.2806
     6 O(17)  Bbb    -0.0054     0.389     0.139     0.130  0.5767  0.4250  0.6977
              Bcc     0.0139    -1.009    -0.360    -0.337  0.7491  0.0656 -0.6592
 
              Baa    -0.0008    -0.106    -0.038    -0.035  0.3298  0.6370  0.6968
     7 C(13)  Bbb    -0.0006    -0.082    -0.029    -0.027  0.6732  0.3588 -0.6466
              Bcc     0.0014     0.187     0.067     0.063 -0.6619  0.6823 -0.3104
 
              Baa    -0.0014    -0.185    -0.066    -0.062  0.0398  0.6124  0.7895
     8 C(13)  Bbb    -0.0013    -0.177    -0.063    -0.059  0.8901  0.3374 -0.3065
              Bcc     0.0027     0.362     0.129     0.121 -0.4541  0.7149 -0.5317
 
              Baa    -0.0040    -0.532    -0.190    -0.177  0.9296  0.0060 -0.3686
     9 C(13)  Bbb    -0.0021    -0.279    -0.099    -0.093  0.2617  0.6934  0.6713
              Bcc     0.0060     0.810     0.289     0.270 -0.2596  0.7205 -0.6430
 
              Baa    -0.0108    -1.453    -0.519    -0.485  0.1824  0.6371  0.7489
    10 C(13)  Bbb    -0.0048    -0.641    -0.229    -0.214  0.6909  0.4588 -0.5587
              Bcc     0.0156     2.094     0.747     0.698  0.6995 -0.6193  0.3565
 
              Baa    -0.0092    -0.356    -0.127    -0.119  0.1749  0.7792  0.6019
    11 N(14)  Bbb    -0.0025    -0.098    -0.035    -0.033  0.9503  0.0263 -0.3101
              Bcc     0.0118     0.454     0.162     0.151  0.2574 -0.6262  0.7359
 
              Baa    -0.0159    -2.133    -0.761    -0.712  0.3973  0.6738  0.6230
    12 C(13)  Bbb    -0.0025    -0.330    -0.118    -0.110  0.7981 -0.5888  0.1278
              Bcc     0.0184     2.463     0.879     0.822 -0.4529 -0.4465  0.7717
 
              Baa    -0.1025    -3.955    -1.411    -1.319  0.9183 -0.0654 -0.3906
    13 N(14)  Bbb    -0.0753    -2.902    -1.036    -0.968  0.3445  0.6183  0.7064
              Bcc     0.1778     6.857     2.447     2.287 -0.1953  0.7832 -0.5903
 
              Baa    -0.0007    -0.095    -0.034    -0.032 -0.6625  0.1181  0.7397
    14 C(13)  Bbb    -0.0006    -0.077    -0.027    -0.026 -0.5374  0.6130 -0.5792
              Bcc     0.0013     0.171     0.061     0.057  0.5218  0.7813  0.3426
 
              Baa    -0.0011    -0.151    -0.054    -0.050 -0.6889  0.1637  0.7061
    15 C(13)  Bbb    -0.0010    -0.139    -0.050    -0.046 -0.3321  0.7946 -0.5082
              Bcc     0.0022     0.290     0.103     0.097  0.6443  0.5846  0.4930
 
              Baa    -0.0031    -0.414    -0.148    -0.138 -0.2794  0.8942 -0.3497
    16 C(13)  Bbb    -0.0017    -0.223    -0.080    -0.075 -0.6440  0.0957  0.7590
              Bcc     0.0048     0.638     0.228     0.213  0.7122  0.4373  0.5491
 
              Baa    -0.0090    -1.202    -0.429    -0.401 -0.6508  0.0638  0.7566
    17 C(13)  Bbb    -0.0034    -0.451    -0.161    -0.151 -0.5642  0.6261 -0.5381
              Bcc     0.0123     1.653     0.590     0.551  0.5081  0.7771  0.3715
 
              Baa    -0.0079    -0.303    -0.108    -0.101 -0.6641  0.0671  0.7446
    18 N(14)  Bbb    -0.0025    -0.098    -0.035    -0.033 -0.2375  0.9254 -0.2952
              Bcc     0.0104     0.401     0.143     0.134  0.7089  0.3729  0.5986
 
              Baa    -0.0150    -2.013    -0.718    -0.671 -0.6510  0.0980  0.7528
    19 C(13)  Bbb    -0.0022    -0.301    -0.107    -0.100  0.3112  0.9389  0.1469
              Bcc     0.0172     2.313     0.825     0.772  0.6924 -0.3299  0.6417
 
              Baa    -0.0769    -2.964    -1.058    -0.989 -0.2130  0.9415 -0.2612
    20 N(14)  Bbb    -0.0572    -2.204    -0.787    -0.735 -0.6467  0.0646  0.7600
              Bcc     0.1340     5.168     1.844     1.724  0.7324  0.3308  0.5951
 
              Baa    -0.0007    -0.351    -0.125    -0.117 -0.0014 -0.6432  0.7657
    21 H(1)   Bbb    -0.0006    -0.338    -0.121    -0.113  0.3904  0.7046  0.5925
              Bcc     0.0013     0.689     0.246     0.230  0.9207 -0.2997 -0.2501
 
              Baa    -0.0004    -0.223    -0.079    -0.074 -0.1509  0.7789 -0.6088
    22 H(1)   Bbb    -0.0004    -0.213    -0.076    -0.071  0.3718  0.6153  0.6951
              Bcc     0.0008     0.436     0.156     0.145  0.9160 -0.1215 -0.3824
 
              Baa    -0.0003    -0.167    -0.060    -0.056  0.0400 -0.5485  0.8352
    23 H(1)   Bbb    -0.0003    -0.163    -0.058    -0.054  0.3445  0.7922  0.5038
              Bcc     0.0006     0.330     0.118     0.110  0.9379 -0.2676 -0.2206
 
              Baa    -0.0003    -0.168    -0.060    -0.056  0.1106 -0.2948  0.9491
    24 H(1)   Bbb    -0.0003    -0.164    -0.058    -0.055  0.0129  0.9553  0.2952
              Bcc     0.0006     0.332     0.118     0.111  0.9938  0.0204 -0.1095
 
              Baa    -0.0005    -0.243    -0.087    -0.081 -0.0471 -0.0089  0.9988
    25 H(1)   Bbb    -0.0004    -0.238    -0.085    -0.079  0.1205  0.9926  0.0146
              Bcc     0.0009     0.481     0.172     0.160  0.9916 -0.1211  0.0457
 
              Baa    -0.0007    -0.380    -0.136    -0.127 -0.2454  0.9657 -0.0853
    26 H(1)   Bbb    -0.0007    -0.365    -0.130    -0.122  0.2676  0.1521  0.9514
              Bcc     0.0014     0.745     0.266     0.249  0.9318  0.2106 -0.2958
 
              Baa    -0.0006    -0.336    -0.120    -0.112  0.1715 -0.6405  0.7486
    27 H(1)   Bbb    -0.0006    -0.315    -0.112    -0.105 -0.1871  0.7248  0.6631
              Bcc     0.0012     0.652     0.233     0.217  0.9673  0.2537 -0.0045
 
              Baa    -0.0009    -0.479    -0.171    -0.160 -0.1670  0.3428  0.9244
    28 H(1)   Bbb    -0.0008    -0.429    -0.153    -0.143  0.6310  0.7576 -0.1670
              Bcc     0.0017     0.908     0.324     0.303  0.7576 -0.5554  0.3429
 
              Baa    -0.0005    -0.241    -0.086    -0.080  0.0073  0.4540  0.8910
    29 H(1)   Bbb    -0.0004    -0.230    -0.082    -0.077  0.7539  0.5829 -0.3031
              Bcc     0.0009     0.471     0.168     0.157 -0.6569  0.6739 -0.3380
 
              Baa    -0.0008    -0.405    -0.144    -0.135  0.5462  0.5733  0.6107
    30 H(1)   Bbb    -0.0007    -0.387    -0.138    -0.129 -0.5430 -0.3128  0.7793
              Bcc     0.0015     0.791     0.282     0.264 -0.6378  0.7573 -0.1405
 
              Baa    -0.0007    -0.392    -0.140    -0.131  0.8848  0.1629 -0.4366
    31 H(1)   Bbb    -0.0006    -0.339    -0.121    -0.113  0.1668  0.7641  0.6231
              Bcc     0.0014     0.732     0.261     0.244  0.4351 -0.6241  0.6489
 
              Baa    -0.0007    -0.372    -0.133    -0.124 -0.6215  0.1487  0.7692
    32 H(1)   Bbb    -0.0006    -0.322    -0.115    -0.107  0.7150  0.5090  0.4793
              Bcc     0.0013     0.694     0.248     0.231 -0.3203  0.8478 -0.4226
 
              Baa    -0.0046    -2.445    -0.872    -0.816  0.0318  0.2694  0.9625
    33 H(1)   Bbb    -0.0038    -2.036    -0.726    -0.679  0.6354  0.7379 -0.2275
              Bcc     0.0084     4.481     1.599     1.495  0.7715 -0.6188  0.1477
 
              Baa    -0.0014    -0.731    -0.261    -0.244  0.1147  0.7027  0.7022
    34 H(1)   Bbb    -0.0010    -0.556    -0.198    -0.185  0.9870 -0.1610 -0.0001
              Bcc     0.0024     1.287     0.459     0.429 -0.1130 -0.6930  0.7120
 
              Baa    -0.0039    -2.093    -0.747    -0.698  0.4886  0.4828  0.7267
    35 H(1)   Bbb    -0.0036    -1.904    -0.679    -0.635 -0.6825  0.7305 -0.0264
              Bcc     0.0075     3.997     1.426     1.333 -0.5436 -0.4830  0.6864
 
              Baa    -0.0007    -0.395    -0.141    -0.132  0.6923 -0.3761 -0.6158
    36 H(1)   Bbb    -0.0007    -0.358    -0.128    -0.119  0.4209 -0.4826  0.7680
              Bcc     0.0014     0.753     0.269     0.251  0.5861  0.7910  0.1758
 
              Baa    -0.0008    -0.401    -0.143    -0.134 -0.6710 -0.0603  0.7390
    37 H(1)   Bbb    -0.0007    -0.369    -0.132    -0.123  0.6443 -0.5407  0.5409
              Bcc     0.0014     0.770     0.275     0.257  0.3670  0.8390  0.4017
 
              Baa    -0.0004    -0.219    -0.078    -0.073 -0.6916  0.1487  0.7068
    38 H(1)   Bbb    -0.0004    -0.207    -0.074    -0.069 -0.4898  0.6227 -0.6102
              Bcc     0.0008     0.426     0.152     0.142  0.5308  0.7682  0.3578
 
              Baa    -0.0006    -0.342    -0.122    -0.114 -0.5809  0.7934 -0.1817
    39 H(1)   Bbb    -0.0006    -0.325    -0.116    -0.108 -0.6048 -0.2714  0.7487
              Bcc     0.0012     0.667     0.238     0.222  0.5447  0.5448  0.6375
 
              Baa    -0.0006    -0.333    -0.119    -0.111 -0.0422 -0.5892  0.8069
    40 H(1)   Bbb    -0.0006    -0.318    -0.114    -0.106  0.6409 -0.6355 -0.4305
              Bcc     0.0012     0.652     0.232     0.217  0.7664  0.4990  0.4045
 
              Baa    -0.0044    -2.366    -0.844    -0.789  0.7530 -0.1466 -0.6415
    41 H(1)   Bbb    -0.0036    -1.908    -0.681    -0.637  0.5288 -0.4455  0.7224
              Bcc     0.0080     4.274     1.525     1.426  0.3917  0.8832  0.2580
 
              Baa    -0.0013    -0.708    -0.253    -0.236 -0.6492  0.0872  0.7556
    42 H(1)   Bbb    -0.0010    -0.539    -0.192    -0.180  0.0122  0.9945 -0.1043
              Bcc     0.0023     1.248     0.445     0.416  0.7605  0.0585  0.6467
 
              Baa    -0.0044    -2.354    -0.840    -0.785 -0.5964  0.1825  0.7817
    43 H(1)   Bbb    -0.0036    -1.917    -0.684    -0.640  0.4151  0.9036  0.1057
              Bcc     0.0080     4.271     1.524     1.425  0.6871 -0.3875  0.6147
 
              Baa    -0.2862    20.712     7.390     6.909  0.7474 -0.2746 -0.6049
    44 O(17)  Bbb    -0.2818    20.388     7.275     6.801  0.3260 -0.6418  0.6941
              Bcc     0.5680   -41.100   -14.665   -13.709  0.5788  0.7160  0.3902
 
              Baa    -0.0248   -13.250    -4.728    -4.420  0.7644 -0.4493 -0.4624
    45 H(1)   Bbb    -0.0060    -3.226    -1.151    -1.076  0.4981  0.8669 -0.0191
              Bcc     0.0309    16.476     5.879     5.496  0.4095 -0.2157  0.8865
 
              Baa    -0.0119    -6.362    -2.270    -2.122 -0.3605  0.8231 -0.4388
    46 H(1)   Bbb    -0.0058    -3.086    -1.101    -1.029  0.1326  0.5109  0.8493
              Bcc     0.0177     9.448     3.371     3.151  0.9233  0.2480 -0.2934
 
              Baa    -0.0033    -0.437    -0.156    -0.146  0.4450  0.8737 -0.1966
    47 C(13)  Bbb    -0.0024    -0.323    -0.115    -0.108  0.4188 -0.0090  0.9081
              Bcc     0.0057     0.760     0.271     0.254  0.7916 -0.4864 -0.3698
 
              Baa    -0.0139     1.004     0.358     0.335  0.4410 -0.5453  0.7129
    48 O(17)  Bbb    -0.0115     0.830     0.296     0.277  0.3530  0.8356  0.4208
              Bcc     0.0254    -1.834    -0.655    -0.612  0.8252 -0.0661 -0.5610
 
              Baa    -0.0032    -0.122    -0.044    -0.041 -0.2255 -0.4640  0.8567
    49 N(14)  Bbb    -0.0008    -0.029    -0.010    -0.010  0.8010  0.4123  0.4341
              Bcc     0.0039     0.152     0.054     0.051 -0.5546  0.7840  0.2787
 
              Baa    -0.0035    -0.463    -0.165    -0.155 -0.2564 -0.4107  0.8750
    50 C(13)  Bbb    -0.0027    -0.357    -0.128    -0.119  0.9148  0.1893  0.3568
              Bcc     0.0061     0.821     0.293     0.274 -0.3122  0.8919  0.3272
 
              Baa    -0.0068    -0.913    -0.326    -0.305  0.8473 -0.0194 -0.5307
    51 C(13)  Bbb     0.0005     0.072     0.026     0.024  0.5291  0.1168  0.8405
              Bcc     0.0063     0.841     0.300     0.281 -0.0457  0.9930 -0.1092
 
              Baa    -0.0467     3.377     1.205     1.126  0.9152  0.1419  0.3771
    52 O(17)  Bbb    -0.0455     3.290     1.174     1.097 -0.3957  0.4934  0.7746
              Bcc     0.0921    -6.667    -2.379    -2.224  0.0761  0.8582 -0.5077
 
              Baa    -0.0125    -0.484    -0.173    -0.161 -0.4836  0.1897  0.8545
    53 N(14)  Bbb    -0.0071    -0.275    -0.098    -0.092  0.4692  0.8803  0.0701
              Bcc     0.0197     0.759     0.271     0.253  0.7389 -0.4348  0.5148
 
              Baa    -0.0050    -2.689    -0.959    -0.897 -0.1825 -0.6062  0.7741
    54 H(1)   Bbb    -0.0038    -2.030    -0.724    -0.677  0.9561  0.0742  0.2835
              Bcc     0.0088     4.719     1.684     1.574 -0.2293  0.7919  0.5660
 
              Baa    -0.0015    -0.800    -0.286    -0.267 -0.1752 -0.3931  0.9026
    55 H(1)   Bbb    -0.0015    -0.779    -0.278    -0.260  0.9606  0.1326  0.2442
              Bcc     0.0030     1.579     0.563     0.527 -0.2157  0.9099  0.3544
 
              Baa    -0.0013    -0.687    -0.245    -0.229 -0.0886 -0.3313  0.9394
    56 H(1)   Bbb    -0.0012    -0.646    -0.230    -0.215  0.7744  0.5702  0.2741
              Bcc     0.0025     1.333     0.475     0.444 -0.6264  0.7518  0.2061
 
              Baa    -0.0019    -1.021    -0.364    -0.341  0.8836 -0.0012 -0.4682
    57 H(1)   Bbb    -0.0012    -0.633    -0.226    -0.211  0.4516 -0.2621  0.8529
              Bcc     0.0031     1.655     0.590     0.552  0.1237  0.9651  0.2310
 
              Baa    -0.0015    -0.197    -0.070    -0.066  0.3966  0.2394  0.8862
    58 C(13)  Bbb    -0.0013    -0.176    -0.063    -0.059  0.8311 -0.5036 -0.2359
              Bcc     0.0028     0.373     0.133     0.125  0.3898  0.8301 -0.3987
 
              Baa    -0.0009    -0.466    -0.166    -0.155  0.2568  0.2622  0.9302
    59 H(1)   Bbb    -0.0008    -0.434    -0.155    -0.145  0.8615 -0.4984 -0.0973
              Bcc     0.0017     0.900     0.321     0.300  0.4381  0.8263 -0.3539
 
              Baa    -0.0014    -0.727    -0.260    -0.243  0.9516 -0.1250  0.2806
    60 H(1)   Bbb    -0.0012    -0.635    -0.227    -0.212 -0.1423  0.6302  0.7633
              Bcc     0.0026     1.362     0.486     0.454  0.2722  0.7663 -0.5820
 
              Baa    -0.0018    -0.964    -0.344    -0.322 -0.1846  0.6058  0.7739
    61 H(1)   Bbb    -0.0018    -0.943    -0.337    -0.315  0.8021 -0.3622  0.4748
              Bcc     0.0036     1.908     0.681     0.636  0.5679  0.7084 -0.4190
 
              Baa    -0.0015    -0.198    -0.070    -0.066  0.0840  0.8068 -0.5849
    62 C(13)  Bbb    -0.0013    -0.170    -0.061    -0.057  0.3731  0.5188  0.7692
              Bcc     0.0027     0.367     0.131     0.122  0.9240 -0.2829 -0.2574
 
              Baa    -0.0009    -0.498    -0.178    -0.166  0.4788  0.6936  0.5381
    63 H(1)   Bbb    -0.0009    -0.494    -0.176    -0.165  0.2075 -0.6850  0.6984
              Bcc     0.0019     0.992     0.354     0.331  0.8530 -0.2228 -0.4719
 
              Baa    -0.0014    -0.729    -0.260    -0.243  0.0177 -0.6924  0.7213
    64 H(1)   Bbb    -0.0013    -0.680    -0.243    -0.227  0.2414  0.7030  0.6689
              Bcc     0.0026     1.408     0.503     0.470  0.9703 -0.1623 -0.1796
 
              Baa    -0.0008    -0.453    -0.161    -0.151  0.1785 -0.1244  0.9761
    65 H(1)   Bbb    -0.0008    -0.434    -0.155    -0.145  0.4608  0.8870  0.0288
              Bcc     0.0017     0.887     0.316     0.296  0.8694 -0.4446 -0.2156
 
              Baa    -0.0009    -0.119    -0.043    -0.040 -0.1107  0.9673 -0.2282
    66 C(13)  Bbb    -0.0008    -0.114    -0.041    -0.038  0.9251  0.1842  0.3321
              Bcc     0.0017     0.233     0.083     0.078 -0.3632  0.1744  0.9152
 
              Baa    -0.0006    -0.344    -0.123    -0.115  0.8316  0.4455  0.3316
    67 H(1)   Bbb    -0.0006    -0.330    -0.118    -0.110 -0.4114  0.8953 -0.1711
              Bcc     0.0013     0.673     0.240     0.225 -0.3731  0.0059  0.9278
 
              Baa    -0.0005    -0.266    -0.095    -0.089  0.3530  0.9328 -0.0723
    68 H(1)   Bbb    -0.0005    -0.249    -0.089    -0.083  0.8050 -0.2634  0.5316
              Bcc     0.0010     0.515     0.184     0.172 -0.4769  0.2458  0.8439
 
              Baa    -0.0025    -0.337    -0.120    -0.112  0.6739  0.6409  0.3674
    69 C(13)  Bbb    -0.0024    -0.328    -0.117    -0.110 -0.3787  0.7268 -0.5731
              Bcc     0.0050     0.665     0.237     0.222 -0.6343  0.2471  0.7325
 
              Baa    -0.0012    -0.627    -0.224    -0.209 -0.3382  0.8090 -0.4809
    70 H(1)   Bbb    -0.0009    -0.482    -0.172    -0.161  0.5888  0.5805  0.5624
              Bcc     0.0021     1.109     0.396     0.370  0.7341 -0.0929 -0.6727
 
              Baa    -0.0015    -0.787    -0.281    -0.263  0.8092  0.3107  0.4987
    71 H(1)   Bbb    -0.0012    -0.652    -0.232    -0.217  0.0236  0.8308 -0.5560
              Bcc     0.0027     1.439     0.513     0.480 -0.5871  0.4617  0.6649
 
              Baa    -0.0448     3.238     1.155     1.080  0.0466 -0.5836  0.8107
    72 O(17)  Bbb    -0.0401     2.899     1.034     0.967  0.7718  0.5362  0.3416
              Bcc     0.0848    -6.137    -2.190    -2.047  0.6341 -0.6099 -0.4754
 
              Baa    -0.0061    -0.819    -0.292    -0.273  0.7581  0.4874  0.4332
    73 C(13)  Bbb    -0.0034    -0.455    -0.162    -0.152 -0.4348  0.8729 -0.2212
              Bcc     0.0095     1.274     0.455     0.425 -0.4859 -0.0207  0.8737
 
              Baa    -0.0050    -0.193    -0.069    -0.064  0.7032  0.5732  0.4207
    74 N(14)  Bbb    -0.0003    -0.013    -0.005    -0.004 -0.6408  0.7673  0.0257
              Bcc     0.0053     0.206     0.074     0.069 -0.3081 -0.2876  0.9068
 
              Baa    -0.0014    -0.761    -0.271    -0.254  0.8171  0.4026  0.4127
    75 H(1)   Bbb    -0.0013    -0.710    -0.253    -0.237 -0.4772  0.8739  0.0924
              Bcc     0.0028     1.471     0.525     0.491 -0.3235 -0.2725  0.9062
 
              Baa    -0.0044    -2.351    -0.839    -0.784  0.9673  0.0052  0.2534
    76 H(1)   Bbb    -0.0040    -2.157    -0.770    -0.719 -0.1210  0.8881  0.4435
              Bcc     0.0084     4.508     1.609     1.504 -0.2228 -0.4596  0.8597
 
              Baa    -0.0007    -0.098    -0.035    -0.033 -0.3037  0.8830 -0.3580
    77 C(13)  Bbb    -0.0007    -0.089    -0.032    -0.030  0.9344  0.3495  0.0693
              Bcc     0.0014     0.187     0.067     0.062 -0.1863  0.3134  0.9312
 
              Baa    -0.0007    -0.365    -0.130    -0.122 -0.2959  0.7990 -0.5235
    78 H(1)   Bbb    -0.0007    -0.348    -0.124    -0.116  0.9356  0.3529  0.0098
              Bcc     0.0013     0.714     0.255     0.238 -0.1925  0.4869  0.8520
 
              Baa    -0.0005    -0.240    -0.086    -0.080 -0.1489  0.9438 -0.2950
    79 H(1)   Bbb    -0.0004    -0.230    -0.082    -0.077  0.9804  0.1799  0.0808
              Bcc     0.0009     0.470     0.168     0.157 -0.1293  0.2772  0.9521
 
              Baa    -0.0010    -0.555    -0.198    -0.185 -0.1240  0.9558 -0.2665
    80 H(1)   Bbb    -0.0010    -0.520    -0.185    -0.173  0.9908  0.1339  0.0193
              Bcc     0.0020     1.075     0.384     0.359 -0.0541  0.2617  0.9636
 
              Baa    -2.9533  -418.127  -149.198  -139.472  0.6755 -0.3890 -0.6264
    81 Cu(63) Bbb    -0.3901   -55.237   -19.710   -18.425 -0.0407  0.8286 -0.5583
              Bcc     3.3434   473.364   168.908   157.897  0.7362  0.4026  0.5439
 

 ---------------------------------------------------------------------------------

 1\1\GINC-LONG-70A4001LUX\FOpt\UB3LYP\LANL2DZ\C23H44Cu1N7O6(1+,2)\LONG\
 19-Jun-2020\0\\# opt b3lyp/lanl2dz geom=connectivity\\5h8x\\1,2\C,5.62
 7181,-1.234548,0.93588\C,5.9738178444,-0.6086152926,-0.431232825\C,5.0
 118907752,0.5212135366,-0.8471089824\C,3.6125401443,0.0460849176,-1.22
 31939916\O,3.3194695661,-1.1478413294,-1.481780507\O,2.706101645,1.054
 0057589,-1.2862026373\C,2.518886,-4.902524,-1.634638\C,1.1666477493,-5
 .1121746369,-2.3510338361\C,0.2200001548,-3.9635903788,-2.1287864412\C
 ,0.3820821901,-2.7534479869,-1.474782751\N,-1.0901745257,-3.9281443374
 ,-2.6435812601\C,-1.6689553782,-2.7279305992,-2.3066733195\N,-0.798444
 2528,-2.003287449,-1.5925910391\C,-4.495556,-3.440962,2.495411\C,-4.77
 18485299,-1.9315327223,2.6565425424\C,-3.9165009304,-1.0770428951,1.75
 88912049\C,-2.8780782517,-1.374471613,0.8898663002\N,-4.0676766957,0.3
 17903716,1.6723534397\C,-3.1450988863,0.8113428674,0.7821487614\N,-2.4
 146407699,-0.1966845183,0.293142876\H,4.6282666116,-1.6876335863,0.911
 9471337\H,5.6508484241,-0.4783221465,1.7345238816\H,6.3461574256,-2.02
 00479477,1.2009722438\H,6.9953054059,-0.2036437024,-0.4001300578\H,5.9
 584154598,-1.3897352598,-1.2015839012\H,4.9161144352,1.2768034801,-0.0
 556207231\H,5.4067053723,1.0530288016,-1.726401243\H,2.9962013227,-3.9
 667162904,-1.9473665116\H,3.1992695673,-5.7304799288,-1.8640303961\H,2
 .3854865207,-4.8650138555,-0.546422482\H,1.3449185921,-5.2341145435,-3
 .4305841493\H,0.7073736652,-6.0500553481,-2.0026945033\H,1.2560532046,
 -2.3537273261,-0.9865587078\H,-1.5263657311,-4.6604923478,-3.189317602
 8\H,-2.6544267527,-2.4058202092,-2.600742905\H,-4.6932290936,-3.772986
 3089,1.4688551659\H,-3.4544038554,-3.682632901,2.7415590705\H,-5.14115
 48591,-4.017253892,3.1670314927\H,-4.6039858516,-1.6445906072,3.705696
 9733\H,-5.8341439488,-1.734425423,2.4468384799\H,-2.4325961042,-2.3277
 88794,0.6651078796\H,-4.7399802363,0.8687495414,2.1911668372\H,-3.0189
 42309,1.8498136151,0.52596712\O,0.5071798797,0.4138472901,-2.229203813
 4\H,0.669397102,-0.3132804189,-2.8638690991\H,1.7329394699,0.751376888
 3,-1.6668588929\C,-3.4358523953,1.2766567726,-2.8781296351\O,-2.754032
 1564,0.227430558,-2.701910225\N,-2.838083436,2.5030952355,-3.048303521
 6\C,-1.3887313625,2.6541179833,-3.1636265051\C,-0.6700914055,2.9333358
 542,-1.8380363651\O,-0.9811453347,2.2986962158,-0.7683157477\N,0.33486
 2014,3.8317998532,-1.8894345663\H,-0.9599123497,1.7040531347,-3.505718
 6349\H,-1.1652566163,3.4328503453,-3.902027474\H,-3.423401529,3.321905
 344,-3.1610575327\H,0.531450463,4.2760694378,-2.7795686468\C,1.2915763
 112,4.0642300677,-0.7893830505\H,1.9474101549,4.8933389393,-1.06852778
 77\H,0.7550214363,4.3366255097,0.1256096318\H,1.8958779363,3.166079208
 4,-0.6193676002\C,-4.953165964,1.247718224,-2.9268615736\H,-5.27144941
 56,0.6650988454,-3.7992090977\H,-5.3321736833,0.7353689477,-2.03643883
 94\H,-5.4044686079,2.2435524027,-2.9887522606\C,1.5173174359,0.3761440
 197,4.2076561777\H,1.5640911772,1.472748677,4.299738986\H,2.3176666029
 ,-0.0082222582,4.8538303745\C,1.8292563646,-0.0662303369,2.756999226\H
 ,2.8465798944,0.2481087147,2.4795286028\H,1.8045167279,-1.1581763754,2
 .6818107916\O,0.4863396489,-0.2914071176,0.7421030594\C,0.8844966395,0
 .4621906703,1.6829467406\N,0.4999952431,1.7684903152,1.7408811713\H,0.
 8204296024,2.3743717517,2.48323643\H,-0.0493977555,2.1485088664,0.9664
 840748\C,0.1560870523,-0.1369005404,4.7233719684\H,0.1219552722,-1.233
 9371242,4.7007318278\H,-0.0165657482,0.183745926,5.7581341473\H,-0.673
 9340215,0.2383567731,4.1096387966\Cu,-0.8889195019,-0.0477314613,-0.99
 2402921\\Version=ES64L-G09RevD.01\State=2-A\HF=-1933.4889378\S2=0.7520
 06\S2-1=0.\S2A=0.750003\RMSD=3.733e-09\RMSF=2.906e-06\Dipole=-4.020992
 2,2.1029276,0.0448184\Quadrupole=-1.5961313,10.7091045,-9.1129732,0.71
 26736,3.0716962,-1.3177289\PG=C01 [X(C23H44Cu1N7O6)]\\@


 IT WAS A GAME, A VERY INTERESTING GAME ONE COULD
 PLAY.  WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS,
 ONE COULD WRITE A PAPER ABOUT IT.  IT WAS VERY EASY IN
 THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO
 FIRST-RATE WORK.  THERE HAS NOT BEEN SUCH A GLORIOUS
 TIME SINCE.  IT IS VERY DIFFICULT NOW FOR A FIRST-RATE
 PHYSICIST TO DO SECOND-RATE WORK.
     P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS
                   DIRECTIONS IN PHYSICS, 1978, P. 7
 Job cpu time:       1 days  3 hours 28 minutes 28.5 seconds.
 File lengths (MBytes):  RWF=    207 Int=      0 D2E=      0 Chk=     23 Scr=      1
 Normal termination of Gaussian 09 at Fri Jun 19 13:44:59 2020.
